diff --git a/data/GTH_POTENTIALS_SOC b/data/GTH_SOC_POTENTIALS similarity index 98% rename from data/GTH_POTENTIALS_SOC rename to data/GTH_SOC_POTENTIALS index 9ee167d9fa..e4b47cb71c 100644 --- a/data/GTH_POTENTIALS_SOC +++ b/data/GTH_SOC_POTENTIALS @@ -8,7 +8,7 @@ # ----------------------------------------------------- # # History: - Creation (26.06.2023, Matthias Krack) -# - Last update (26.06.2023, MK) +# - Last update (30.06.2023, MK) # # Literature: - S. Goedecker, M. Teter, and J. Hutter, # Phys. Rev. B 54, 1703 (1996) @@ -57,27 +57,27 @@ H GTH-BLYP-q1 GTH-BLYP 1 0.20000000 2 -4.19596147 0.73049821 - 0 + 0 SOC # He GTH-BLYP-q2 GTH-BLYP 2 0.20000000 2 -9.14737128 1.71197792 - 0 + 0 SOC # Li GTH-BLYP-q3 GTH-BLYP 3 0.40000000 4 -14.11679756 9.67724760 -1.79886461 0.08624957 - 0 + 0 SOC # Be GTH-BLYP-q4 GTH-BLYP 4 0.32500000 4 -24.08977105 17.30275720 -3.34561015 0.16601474 - 0 + 0 SOC # B GTH-BLYP-q3 GTH-BLYP 2 1 0.42407181 2 -6.10890761 0.98586957 - 2 + 2 SOC 0.37086003 1 6.34339578 0.34936716 1 0.00000000 0.00097157 @@ -85,7 +85,7 @@ B GTH-BLYP-q3 GTH-BLYP C GTH-BLYP-q4 GTH-BLYP 2 2 0.33806609 2 -9.13626871 1.42925956 - 2 + 2 SOC 0.30232223 1 9.66551228 0.28637912 1 0.00000000 0.00218693 @@ -93,7 +93,7 @@ C GTH-BLYP-q4 GTH-BLYP N GTH-BLYP-q5 GTH-BLYP 2 3 0.28287094 2 -12.73646720 1.95107926 - 2 + 2 SOC 0.25523449 1 13.67893172 0.24313253 1 0.00000000 0.00427174 @@ -101,7 +101,7 @@ N GTH-BLYP-q5 GTH-BLYP O GTH-BLYP-q6 GTH-BLYP 2 4 0.24342026 2 -16.99189235 2.56614206 - 2 + 2 SOC 0.22083140 1 18.38885102 0.21720070 1 0.00000000 0.00701707 @@ -109,7 +109,7 @@ O GTH-BLYP-q6 GTH-BLYP F GTH-BLYP-q7 GTH-BLYP 2 5 0.21384014 2 -21.90241518 3.27597572 - 2 + 2 SOC 0.19459028 1 23.79658295 0.18786326 1 0.00000000 0.01231140 @@ -117,7 +117,7 @@ F GTH-BLYP-q7 GTH-BLYP Ne GTH-BLYP-q8 GTH-BLYP 2 6 0.19000000 2 -28.61959769 4.15549516 - 2 + 2 SOC 0.17823784 2 27.95784886 0.83365601 -1.07624528 0.15276372 1 0.33116999 @@ -126,7 +126,7 @@ Ne GTH-BLYP-q8 GTH-BLYP Na GTH-BLYP-q1 1 0.69776697 1 -1.37447347 - 2 + 2 SOC 0.73364610 2 1.58066758 -0.03315581 0.04280397 0.89412359 1 0.32941028 @@ -135,7 +135,7 @@ Na GTH-BLYP-q1 Na GTH-BLYP-q9 GTH-BLYP 3 6 0.23396502 2 -2.68948346 -0.50947770 - 2 + 2 SOC 0.14977690 1 32.85715860 0.12319901 1 -13.99900802 0.06643935 @@ -143,7 +143,7 @@ Na GTH-BLYP-q9 GTH-BLYP Mg GTH-BLYP-q10 GTH-BLYP 4 6 0.20098403 2 -19.33029317 2.86005812 - 2 + 2 SOC 0.14107967 1 40.67473040 0.10456134 1 -10.73617094 0.09867203 @@ -151,7 +151,7 @@ Mg GTH-BLYP-q10 GTH-BLYP Mg GTH-BLYP-q2 2 0.61697665 1 -3.24611921 - 2 + 2 SOC 0.60092845 2 3.64729616 -0.76401307 0.98633664 0.70217751 1 0.94952736 @@ -160,7 +160,7 @@ Mg GTH-BLYP-q2 Al GTH-BLYP-q3 GTH-BLYP 2 1 0.45000000 1 -7.66683204 - 2 + 2 SOC 0.49773601 2 6.46303151 -1.58386957 2.04476682 0.56545785 2 1.81826715 0.00000000 @@ -171,7 +171,7 @@ Al GTH-BLYP-q3 GTH-BLYP Si GTH-BLYP-q4 GTH-BLYP 2 2 0.44000000 1 -6.25958674 - 2 + 2 SOC 0.44465247 2 8.31460936 -2.33277947 3.01160535 0.50279207 2 2.33241791 0.00000000 @@ -182,7 +182,7 @@ Si GTH-BLYP-q4 GTH-BLYP P GTH-BLYP-q5 GTH-BLYP 2 3 0.43000000 1 -5.92953335 - 2 + 2 SOC 0.40286945 2 10.41483915 -3.13168757 4.04299126 0.45245811 2 2.95358263 0.00000000 @@ -193,7 +193,7 @@ P GTH-BLYP-q5 GTH-BLYP S GTH-BLYP-q6 GTH-BLYP 2 4 0.42000000 1 -5.98880045 - 2 + 2 SOC 0.36973266 2 12.55648450 -3.91290459 5.05153810 0.41287571 2 3.58772114 0.00000000 @@ -204,7 +204,7 @@ S GTH-BLYP-q6 GTH-BLYP Cl GTH-BLYP-q7 GTH-BLYP 2 5 0.41000000 1 -6.35705212 - 2 + 2 SOC 0.34311864 2 14.68134781 -4.64034312 5.99065720 0.38113517 2 4.22292428 0.00000000 @@ -215,7 +215,7 @@ Cl GTH-BLYP-q7 GTH-BLYP Ar GTH-BLYP-q8 GTH-BLYP 2 6 0.40000000 1 -7.10000000 - 2 + 2 SOC 0.32154985 2 16.80099893 -5.32871056 6.87933576 0.35544413 2 4.87719604 0.00000000 @@ -226,7 +226,7 @@ Ar GTH-BLYP-q8 GTH-BLYP K GTH-BLYP-q9 GTH-BLYP 3 6 0.40000000 2 -2.88013377 -1.21143500 - 2 + 2 SOC 0.30634684 2 17.51002284 -5.61037883 7.24296793 0.32105825 2 6.90321066 -2.19925814 @@ -237,7 +237,7 @@ K GTH-BLYP-q9 GTH-BLYP Ca GTH-BLYP-q10 GTH-BLYP 4 6 0.39000000 2 -4.03561119 -1.61257448 - 3 + 3 SOC 0.28936507 2 20.42566030 -7.23674813 9.34260166 0.31177925 2 7.53169389 -2.08537690 @@ -250,7 +250,7 @@ Ca GTH-BLYP-q10 GTH-BLYP Sc GTH-BLYP-q11 GTH-BLYP 4 6 1 0.37687548 2 9.84009747 -1.16586015 - 3 + 3 SOC 0.35998897 2 3.30610316 2.54796421 -3.28940766 0.22099375 2 -0.43488219 6.46425824 @@ -263,7 +263,7 @@ Sc GTH-BLYP-q11 GTH-BLYP Ti GTH-BLYP-q12 GTH-BLYP 4 6 2 0.38000000 2 8.71144218 -0.70028677 - 3 + 3 SOC 0.33777078 2 2.57526386 3.69297065 -4.76760461 0.24253135 2 -4.63054123 8.87087502 @@ -276,7 +276,7 @@ Ti GTH-BLYP-q12 GTH-BLYP V GTH-BLYP-q13 GTH-BLYP 4 6 3 0.37500000 2 7.09567441 -0.32225919 - 3 + 3 SOC 0.32984260 2 1.99203993 4.73916314 -6.11823331 0.24621323 2 -5.54974480 8.76420181 @@ -289,7 +289,7 @@ V GTH-BLYP-q13 GTH-BLYP Cr GTH-BLYP-q14 GTH-BLYP 3 6 5 0.37000000 2 5.81498098 -0.67571792 - 3 + 3 SOC 0.31671447 2 2.60698311 5.06715750 -6.54167220 0.23961307 2 -4.66668172 7.57290229 @@ -302,7 +302,7 @@ Cr GTH-BLYP-q14 GTH-BLYP Mn GTH-BLYP-q15 GTH-BLYP 4 6 5 0.36500000 2 6.17870291 -0.44450988 - 3 + 3 SOC 0.29784355 2 1.69433567 6.39053422 -8.25014420 0.24582549 2 -6.53742440 7.84591162 @@ -315,7 +315,7 @@ Mn GTH-BLYP-q15 GTH-BLYP Fe GTH-BLYP-q16 GTH-BLYP 4 6 6 0.36000000 2 7.01102510 -0.22274667 - 3 + 3 SOC 0.27620533 2 0.61149598 7.99235733 -10.31808895 0.24713005 2 -8.71055592 8.68416924 @@ -328,7 +328,7 @@ Fe GTH-BLYP-q16 GTH-BLYP Co GTH-BLYP-q17 GTH-BLYP 4 6 7 0.35500000 2 3.43297847 0.61491331 - 3 + 3 SOC 0.27555403 2 0.19362864 9.18128009 -11.85298162 0.24312795 2 -8.92204873 9.23263048 @@ -341,7 +341,7 @@ Co GTH-BLYP-q17 GTH-BLYP Ni GTH-BLYP-q18 GTH-BLYP 4 6 8 0.35000000 2 4.07602942 0.23312841 - 3 + 3 SOC 0.25714683 2 0.09878517 10.14864210 -13.10184061 0.24975271 2 -8.34861501 7.26677120 @@ -354,7 +354,7 @@ Ni GTH-BLYP-q18 GTH-BLYP Cu GTH-BLYP-q11 GTH-BLYP 1 0 10 0.53000000 0 - 3 + 3 SOC 0.43078178 3 10.29852604 -6.05837033 1.70054574 10.58726032 -4.39079021 3.48508169 @@ -368,7 +368,7 @@ Cu GTH-BLYP-q11 GTH-BLYP Cu GTH-BLYP-q19 3 6 10 0.34500000 2 0.00729001 1.26270041 - 3 + 3 SOC 0.25025136 2 0.78207556 10.69795592 -13.81100171 0.22145058 2 -13.10305990 14.86802590 @@ -381,7 +381,7 @@ Cu GTH-BLYP-q19 Zn GTH-BLYP-q12 GTH-BLYP 2 0 10 0.51000000 0 - 3 + 3 SOC 0.39855016 3 11.95945993 -8.66522085 2.80807710 15.75408976 -7.25042390 5.75484556 @@ -395,7 +395,7 @@ Zn GTH-BLYP-q12 GTH-BLYP Zn GTH-BLYP-q20 4 6 10 0.34000000 2 0.69029187 1.23803712 - 3 + 3 SOC 0.24511603 2 -1.58948215 12.87573398 -16.62250109 0.23151219 2 -10.91449266 9.54377070 @@ -408,7 +408,7 @@ Zn GTH-BLYP-q20 Ga GTH-BLYP-q13 GTH-BLYP 2 1 10 0.49000000 0 - 3 + 3 SOC 0.39467346 3 12.48450375 -7.17987436 1.92607131 12.40193316 -4.97309473 3.94727157 @@ -422,7 +422,7 @@ Ga GTH-BLYP-q13 GTH-BLYP Ga GTH-BLYP-q3 2 1 0.56000000 0 - 3 + 3 SOC 0.57532960 3 2.06609505 1.21904266 -0.87326380 -2.99414098 2.25475743 -1.78965823 @@ -436,7 +436,7 @@ Ga GTH-BLYP-q3 Ge GTH-BLYP-q4 GTH-BLYP 2 2 0.54000000 0 - 3 + 3 SOC 0.42737427 3 7.55651469 -0.07090242 -1.72596317 -2.71574467 4.45641774 -3.53717192 @@ -450,7 +450,7 @@ Ge GTH-BLYP-q4 GTH-BLYP As GTH-BLYP-q5 GTH-BLYP 2 3 0.52000000 0 - 3 + 3 SOC 0.45698284 3 5.57976394 0.11777254 -0.99243898 -1.76624582 2.56246643 -2.03389468 @@ -464,7 +464,7 @@ As GTH-BLYP-q5 GTH-BLYP Se GTH-BLYP-q6 GTH-BLYP 2 4 0.51000000 0 - 3 + 3 SOC 0.43367514 3 6.43369922 -0.22063995 -1.17545323 -1.62702987 3.03500718 -2.40896227 @@ -478,7 +478,7 @@ Se GTH-BLYP-q6 GTH-BLYP Br GTH-BLYP-q7 GTH-BLYP 2 5 0.50000000 0 - 3 + 3 SOC 0.43612268 3 6.23128313 0.21889262 -1.12467641 -2.11187548 2.90390201 -2.30490077 @@ -492,7 +492,7 @@ Br GTH-BLYP-q7 GTH-BLYP Kr GTH-BLYP-q8 GTH-BLYP 2 6 0.50000000 0 - 3 + 3 SOC 0.42362066 3 6.37382917 0.49858632 -1.41991709 -2.95316749 3.66621015 -2.90996409 @@ -506,7 +506,7 @@ Kr GTH-BLYP-q8 GTH-BLYP Rb GTH-BLYP-q9 3 6 0.49000000 2 5.75447985 -0.48374192 - 3 + 3 SOC 0.25518839 2 30.72215135 -12.19094908 15.73844759 0.33800292 2 4.39362252 0.00000000 @@ -519,7 +519,7 @@ Rb GTH-BLYP-q9 Sr GTH-BLYP-q10 GTH-BLYP 4 6 0.48000000 2 6.75494554 -1.12140847 - 3 + 3 SOC 0.27574829 2 20.90591056 -7.66251431 9.89226343 0.27951874 2 11.83709620 -11.14034857 @@ -532,7 +532,7 @@ Sr GTH-BLYP-q10 GTH-BLYP Y GTH-BLYP-q11 GTH-BLYP 4 6 1 0.47500000 2 12.12173196 -2.23590662 - 3 + 3 SOC 0.24768420 2 22.15257967 -7.66355161 9.89360259 0.29467778 2 5.85308697 -5.77308732 @@ -547,7 +547,7 @@ Y GTH-BLYP-q11 GTH-BLYP Zr GTH-BLYP-q12 GTH-BLYP 4 6 2 0.47000000 2 7.68287419 -1.83482397 - 3 + 3 SOC 0.26098833 2 22.58608773 -8.39346102 10.83591158 0.28950143 2 8.50003567 -5.29014738 @@ -562,7 +562,7 @@ Zr GTH-BLYP-q12 GTH-BLYP Mo GTH-BLYP-q14 GTH-BLYP 3 6 5 0.43000000 2 28.10289595 -4.36588317 - 3 + 3 SOC 0.34238035 2 -0.06850864 2.98011244 -3.84730862 0.41442576 2 -0.15765657 -0.95307240 @@ -577,7 +577,7 @@ Mo GTH-BLYP-q14 GTH-BLYP Ru GTH-BLYP-q16 GTH-BLYP 3 6 7 0.43000000 2 26.85974124 -5.05749455 - 3 + 3 SOC 0.33894617 2 -0.50446833 3.70095133 -4.77790762 0.42823486 2 0.15024145 -1.32523126 @@ -592,7 +592,7 @@ Ru GTH-BLYP-q16 GTH-BLYP Rh GTH-BLYP-q17 GTH-BLYP 3 6 8 0.42000000 2 27.21859006 -5.26666561 - 3 + 3 SOC 0.33775970 2 -0.37805742 3.85156484 -4.97234883 0.40476998 2 -0.26519119 -0.79135076 @@ -607,7 +607,7 @@ Rh GTH-BLYP-q17 GTH-BLYP Pd GTH-BLYP-q18 GTH-BLYP 2 6 10 0.41000000 2 26.65379780 -4.86862194 - 3 + 3 SOC 0.33643267 2 -0.66218232 4.36901475 -5.64037379 0.41121734 2 -0.16335747 -0.94666822 @@ -622,7 +622,7 @@ Pd GTH-BLYP-q18 GTH-BLYP Ag GTH-BLYP-q11 GTH-BLYP 1 0 10 0.57000000 1 0.27329871 - 3 + 3 SOC 0.53113691 3 9.45447859 -4.73986410 0.59512748 7.08711317 -1.53661256 1.21964841 @@ -638,7 +638,7 @@ Ag GTH-BLYP-q11 GTH-BLYP Ag GTH-BLYP-q19 3 6 10 0.40000000 2 24.37631116 -4.16834876 - 3 + 3 SOC 0.31731325 2 0.69929536 4.25162666 -5.48882642 0.41393281 2 -0.30767006 -0.44941724 @@ -653,7 +653,7 @@ Ag GTH-BLYP-q19 In GTH-BLYP-q13 GTH-BLYP 2 1 10 0.53000000 1 3.57797710 - 3 + 3 SOC 0.47995615 3 11.20107941 -6.26219645 1.21444270 10.05975207 -3.13567758 2.48886692 @@ -669,7 +669,7 @@ In GTH-BLYP-q13 GTH-BLYP In GTH-BLYP-q3 2 1 0.61000000 1 3.20683546 - 3 + 3 SOC 0.72668632 3 0.70288050 1.01907230 -0.54239646 -2.19782459 1.40046163 -1.11158196 @@ -683,7 +683,7 @@ In GTH-BLYP-q3 Sb GTH-BLYP-q5 GTH-BLYP 2 3 0.59000000 1 7.71520811 - 3 + 3 SOC 0.56281517 3 1.46135468 1.28119333 -0.94856576 -3.19685579 2.44918625 -1.94398132 @@ -697,7 +697,7 @@ Sb GTH-BLYP-q5 GTH-BLYP Te GTH-BLYP-q6 GTH-BLYP 2 4 0.57500000 1 8.54112001 - 3 + 3 SOC 0.57657850 3 1.45132840 0.97095302 -0.49085149 -2.05186498 1.26737311 -1.00594622 @@ -711,7 +711,7 @@ Te GTH-BLYP-q6 GTH-BLYP I GTH-BLYP-q7 GTH-BLYP 2 5 0.56000000 1 13.73638610 - 3 + 3 SOC 0.58939001 3 0.21393489 0.88456526 -0.02067022 -1.17558896 0.05337028 -0.04236135 @@ -725,7 +725,7 @@ I GTH-BLYP-q7 GTH-BLYP Xe GTH-BLYP-q8 2 6 0.56000000 1 8.59949070 - 3 + 3 SOC 0.49592925 3 2.81672987 1.44752782 -1.40786958 -4.15865041 3.63510361 -2.88527404 @@ -739,7 +739,7 @@ Xe GTH-BLYP-q8 Cs GTH-BLYP-q9 3 6 0.54000000 2 33.07782844 -2.80842052 - 4 + 4 SOC 0.45607453 2 -3.56881717 2.63732767 -3.40477539 0.36820141 3 -5.01061387 0.77988492 0.00000000 @@ -756,7 +756,7 @@ Cs GTH-BLYP-q9 Ba GTH-BLYP-q10 GTH-BLYP 4 6 0.54000000 2 24.53545105 -2.47807384 - 4 + 4 SOC 0.48569784 2 0.09387924 1.15171729 -1.48686063 0.39622579 3 0.84537359 -1.74106987 0.00000000 @@ -773,7 +773,7 @@ Ba GTH-BLYP-q10 GTH-BLYP Ba GTH-BLYP-q2 2 1.20000000 0 - 3 + 3 SOC 1.03638675 3 1.42164527 -0.44534139 -0.07451309 0.45373771 0.19239197 -0.15270639 @@ -787,7 +787,7 @@ Ba GTH-BLYP-q2 Ce GTH-BLYP-q12 GTH-BLYP 4 6 1 1 0.52864798 2 19.13548995 -0.59690386 - 4 + 4 SOC 0.52094620 2 -0.55473220 1.70057992 -2.19543924 0.45984533 3 -0.92453341 1.99827739 0.00000000 @@ -804,7 +804,7 @@ Ce GTH-BLYP-q12 GTH-BLYP Gd GTH-BLYP-q18 GTH-BLYP 4 6 1 7 0.52166157 2 18.16996137 -0.54313383 - 4 + 4 SOC 0.45763555 2 -2.89847533 3.94756205 -5.09628069 0.45903313 3 -3.22259659 2.93618073 -0.30453227 @@ -821,7 +821,7 @@ Gd GTH-BLYP-q18 GTH-BLYP W GTH-BLYP-q14 GTH-BLYP 4 6 4 0.54000000 2 6.68380890 -0.31709158 - 3 + 3 SOC 0.39238521 3 -1.92936041 4.30955402 2.23540296 -1.92772713 -5.77178561 4.58121281 @@ -839,7 +839,7 @@ W GTH-BLYP-q14 GTH-BLYP Au GTH-BLYP-q11 GTH-BLYP 1 0 10 0.59000000 1 10.81589381 - 3 + 3 SOC 0.52572747 2 6.71867015 -2.66620610 3.44205728 0.60526597 2 4.32132354 -4.09465015 @@ -854,7 +854,7 @@ Au GTH-BLYP-q11 GTH-BLYP Au GTH-BLYP-q19 3 6 10 0.49000000 2 9.10574107 -0.31170627 - 3 + 3 SOC 0.28881911 3 -5.84394846 25.76364500 -14.96878334 -57.60745060 38.64923240 -30.67687719 @@ -872,7 +872,7 @@ Au GTH-BLYP-q19 Pb GTH-BLYP-q4 2 2 0.61750000 1 5.33520808 - 3 + 3 SOC 0.62372070 3 0.77431309 2.33644883 -1.62011026 -5.65145200 4.18310671 -3.32023802 @@ -886,7 +886,7 @@ Pb GTH-BLYP-q4 Bi GTH-BLYP-q15 2 3 10 0.51000000 1 13.61415171 - 3 + 3 SOC 0.47534187 2 10.01031001 -4.17527106 5.39025176 0.54300464 3 5.84572146 -3.45677684 0.00000000 @@ -903,7 +903,7 @@ Bi GTH-BLYP-q15 Bi GTH-BLYP-q5 GTH-BLYP 2 3 0.60500000 1 8.13212850 - 3 + 3 SOC 0.59003694 3 0.58526544 2.28713930 -1.46002100 -5.32740847 3.76975801 -2.99215266 @@ -923,27 +923,27 @@ Bi GTH-BLYP-q5 GTH-BLYP H GTH-BP-q1 GTH-BP 1 0.20000000 2 -4.18576872 0.72693955 - 0 + 0 SOC # He GTH-BP-q2 GTH-BP 2 0.20000000 2 -9.13007508 1.70547521 - 0 + 0 SOC # Li GTH-BP-q3 GTH-BP 3 0.40000000 4 -14.06056862 9.58589939 -1.77248513 0.08455183 - 0 + 0 SOC # Be GTH-BP-q4 GTH-BP 4 0.32500000 4 -24.05179710 17.25001598 -3.33397632 0.16556913 - 0 + 0 SOC # B GTH-BP-q3 GTH-BP 2 1 0.41689069 2 -5.92229378 0.92456157 - 2 + 2 SOC 0.37107711 1 6.29599634 0.35853552 1 0.00000000 0.00089671 @@ -951,7 +951,7 @@ B GTH-BP-q3 GTH-BP C GTH-BP-q4 GTH-BP 2 2 0.33679692 2 -8.86848685 1.35447596 - 2 + 2 SOC 0.30241022 1 9.62271161 0.28961690 1 0.00000000 0.00211120 @@ -959,7 +959,7 @@ C GTH-BP-q4 GTH-BP N GTH-BP-q5 GTH-BP 2 3 0.28309178 2 -12.45088915 1.87519554 - 2 + 2 SOC 0.25528977 1 13.63656889 0.24443710 1 0.00000000 0.00420024 @@ -967,7 +967,7 @@ N GTH-BP-q5 GTH-BP O GTH-BP-q6 GTH-BP 2 4 0.24401839 2 -16.70590802 2.49292672 - 2 + 2 SOC 0.22086487 1 18.34759371 0.21290362 1 0.00000000 0.00740576 @@ -975,7 +975,7 @@ O GTH-BP-q6 GTH-BP F GTH-BP-q7 GTH-BP 2 5 0.21448854 2 -21.61832219 3.20543202 - 2 + 2 SOC 0.19461036 1 23.75712327 0.18640875 1 0.00000000 0.01256622 @@ -983,7 +983,7 @@ F GTH-BP-q7 GTH-BP Ne GTH-BP-q8 GTH-BP 2 6 0.19000000 2 -27.05603079 4.33563519 - 2 + 2 SOC 0.17609718 2 28.15075707 0.83365601 -1.07624528 0.19349680 1 -0.24066336 @@ -992,7 +992,7 @@ Ne GTH-BP-q8 GTH-BP Na GTH-BP-q1 1 0.75473588 1 -2.13985326 - 2 + 2 SOC 0.72207334 2 2.08932802 -0.33891173 0.43753317 0.87531990 1 0.49722485 @@ -1001,7 +1001,7 @@ Na GTH-BP-q1 Na GTH-BP-q9 GTH-BP 3 6 0.21033221 2 1.69258850 0.50357981 - 2 + 2 SOC 0.13173054 1 40.12933608 0.14067337 1 -12.69190352 0.03635239 @@ -1009,7 +1009,7 @@ Na GTH-BP-q9 GTH-BP Mg GTH-BP-q10 GTH-BP 4 6 0.20344528 2 -19.14863290 2.82311627 - 2 + 2 SOC 0.14101308 1 40.61528144 0.10485644 1 -10.81236006 0.09788317 @@ -1017,7 +1017,7 @@ Mg GTH-BP-q10 GTH-BP Al GTH-BP-q3 GTH-BP 2 1 0.45000000 1 -7.51792352 - 2 + 2 SOC 0.48626591 2 6.97775636 -1.91568248 2.47313545 0.56192765 2 1.85584177 0.00000000 @@ -1028,7 +1028,7 @@ Al GTH-BP-q3 GTH-BP Si GTH-BP-q4 GTH-BP 2 2 0.44000000 1 -6.31784112 - 2 + 2 SOC 0.43603553 2 8.90462481 -2.69406309 3.47802049 0.49841919 2 2.41937486 0.00000000 @@ -1039,7 +1039,7 @@ Si GTH-BP-q4 GTH-BP P GTH-BP-q5 GTH-BP 2 3 0.43000000 1 -5.89229627 - 2 + 2 SOC 0.39681575 2 10.93288778 -3.45803253 4.46430080 0.44912129 2 3.03004831 0.00000000 @@ -1050,7 +1050,7 @@ P GTH-BP-q5 GTH-BP S GTH-BP-q6 GTH-BP 2 4 0.42000000 1 -6.03304243 - 2 + 2 SOC 0.36545997 2 13.05126503 -4.21706733 5.44421051 0.41024550 2 3.67822896 0.00000000 @@ -1061,7 +1061,7 @@ S GTH-BP-q6 GTH-BP Cl GTH-BP-q7 GTH-BP 2 5 0.41000000 1 -6.39460178 - 2 + 2 SOC 0.34001772 2 15.11347341 -4.90811514 6.33634940 0.37914105 2 4.30633607 0.00000000 @@ -1072,7 +1072,7 @@ Cl GTH-BP-q7 GTH-BP Ar GTH-BP-q8 GTH-BP 2 6 0.40000000 1 -7.10000000 - 2 + 2 SOC 0.31922565 2 17.15805529 -5.55332249 7.16930851 0.35391145 2 4.94347383 0.00000000 @@ -1083,7 +1083,7 @@ Ar GTH-BP-q8 GTH-BP K GTH-BP-q9 GTH-BP 3 6 0.40000000 2 -3.20803677 -1.13958016 - 2 + 2 SOC 0.30531669 2 17.82113209 -5.62459155 7.26131647 0.31728644 2 7.27073764 -2.45836276 @@ -1094,7 +1094,7 @@ K GTH-BP-q9 GTH-BP Ca GTH-BP-q10 GTH-BP 4 6 0.39000000 2 -5.15066460 -1.27635919 - 3 + 3 SOC 0.29180561 2 20.37501847 -6.39225402 8.25236446 0.30585091 2 8.08679088 -2.35194765 @@ -1107,7 +1107,7 @@ Ca GTH-BP-q10 GTH-BP Sc GTH-BP-q11 GTH-BP 4 6 1 0.38500000 2 8.15113811 -0.54578786 - 3 + 3 SOC 0.36408582 2 2.63374349 3.01189542 -3.88834027 0.24337293 2 -2.59643301 7.97785436 @@ -1120,7 +1120,7 @@ Sc GTH-BP-q11 GTH-BP Ti GTH-BP-q12 GTH-BP 4 6 2 0.38000000 2 8.75240544 -0.72051287 - 3 + 3 SOC 0.33725619 2 2.57793688 3.67192953 -4.74044064 0.24244686 2 -4.63571761 8.84700754 @@ -1133,7 +1133,7 @@ Ti GTH-BP-q12 GTH-BP V GTH-BP-q13 GTH-BP 4 6 3 0.37500000 2 7.15179161 -0.34356487 - 3 + 3 SOC 0.32978741 2 1.96706044 4.72624160 -6.10155167 0.24617385 2 -5.58236403 8.79691014 @@ -1146,7 +1146,7 @@ V GTH-BP-q13 GTH-BP Cr GTH-BP-q14 GTH-BP 3 6 5 0.37000000 2 5.65864275 -0.68098927 - 3 + 3 SOC 0.31450745 2 2.82535174 5.00194988 -6.45748952 0.24079099 2 -4.43722064 7.25268232 @@ -1159,7 +1159,7 @@ Cr GTH-BP-q14 GTH-BP Mn GTH-BP-q15 GTH-BP 4 6 5 0.36500000 2 6.08697327 -0.45767880 - 3 + 3 SOC 0.29664936 2 1.82641604 6.37301365 -8.22752524 0.24691092 2 -6.51555304 7.91051030 @@ -1172,7 +1172,7 @@ Mn GTH-BP-q15 GTH-BP Fe GTH-BP-q16 GTH-BP 4 6 6 0.36000000 2 6.76627078 -0.22960467 - 3 + 3 SOC 0.27801949 2 0.64092335 7.90310889 -10.20286971 0.25211093 2 -7.91342590 7.66613465 @@ -1185,7 +1185,7 @@ Fe GTH-BP-q16 GTH-BP Co GTH-BP-q17 GTH-BP 4 6 7 0.35500000 2 3.11870813 0.60978675 - 3 + 3 SOC 0.27344715 2 0.60869990 9.05959793 -11.69589063 0.24486485 2 -8.73194160 9.19441838 @@ -1198,7 +1198,7 @@ Co GTH-BP-q17 GTH-BP Ni GTH-BP-q18 GTH-BP 4 6 8 0.35000000 2 1.98092026 0.67873534 - 3 + 3 SOC 0.26151729 2 0.64051423 9.97129765 -12.87288991 0.22299669 2 -11.03584887 12.32415881 @@ -1211,7 +1211,7 @@ Ni GTH-BP-q18 GTH-BP Cu GTH-BP-q11 GTH-BP 1 0 10 0.53000000 0 - 3 + 3 SOC 0.42826021 3 9.92997278 -6.73378071 2.06123370 12.04587038 -5.32208253 4.22427205 @@ -1225,7 +1225,7 @@ Cu GTH-BP-q11 GTH-BP Zn GTH-BP-q12 GTH-BP 2 0 10 0.51000000 0 - 3 + 3 SOC 0.39853504 3 11.71430184 -8.95271466 3.10389577 16.60639177 -8.01422441 6.36109342 @@ -1239,7 +1239,7 @@ Zn GTH-BP-q12 GTH-BP Ga GTH-BP-q13 GTH-BP 2 1 10 0.49000000 0 - 3 + 3 SOC 0.39614555 3 12.22933993 -7.15254431 2.02087227 12.52084398 -5.21786976 4.14155572 @@ -1253,7 +1253,7 @@ Ga GTH-BP-q13 GTH-BP Ge GTH-BP-q4 GTH-BP 2 2 0.54000000 0 - 3 + 3 SOC 0.42652691 3 7.46008807 -0.10148543 -1.79977798 -2.79632198 4.64700676 -3.68844727 @@ -1267,7 +1267,7 @@ Ge GTH-BP-q4 GTH-BP As GTH-BP-q5 GTH-BP 2 3 0.52000000 0 - 3 + 3 SOC 0.45615688 3 5.51837021 0.17312741 -1.14220882 -2.08130930 2.94917048 -2.34083150 @@ -1281,7 +1281,7 @@ As GTH-BP-q5 GTH-BP Se GTH-BP-q6 GTH-BP 2 4 0.51000000 0 - 3 + 3 SOC 0.43378134 3 6.42760223 -0.11666018 -1.25092543 -1.88402272 3.22987558 -2.56363426 @@ -1295,7 +1295,7 @@ Se GTH-BP-q6 GTH-BP Br GTH-BP-q7 GTH-BP 2 5 0.50000000 0 - 3 + 3 SOC 0.43844329 3 6.02809057 0.36950836 -1.26583607 -2.53591576 3.26837467 -2.59419197 @@ -1309,7 +1309,7 @@ Br GTH-BP-q7 GTH-BP Kr GTH-BP-q8 GTH-BP 2 6 0.50000000 0 - 3 + 3 SOC 0.42201160 3 6.43640090 0.55484448 -1.49019203 -3.14009866 3.84765927 -3.05398486 @@ -1323,7 +1323,7 @@ Kr GTH-BP-q8 GTH-BP Zr GTH-BP-q12 GTH-BP 4 6 2 0.47000000 2 7.71710396 -1.87349588 - 3 + 3 SOC 0.26012850 2 23.33316266 -8.48756302 10.95739674 0.28909449 2 8.57471103 -5.33803887 @@ -1338,7 +1338,7 @@ Zr GTH-BP-q12 GTH-BP Ru GTH-BP-q16 GTH-BP 3 6 7 0.43000000 2 14.95348689 -0.02426473 - 3 + 3 SOC 0.35723814 2 -1.36117090 5.92761103 -7.65251293 0.36153743 2 -4.67111662 4.55280704 @@ -1353,7 +1353,7 @@ Ru GTH-BP-q16 GTH-BP Te GTH-BP-q6 GTH-BP 2 4 0.57500000 1 8.45045608 - 3 + 3 SOC 0.57841719 3 1.43632249 1.01620377 -0.52198665 -2.16092478 1.34776374 -1.06975431 @@ -1367,7 +1367,7 @@ Te GTH-BP-q6 GTH-BP Cs GTH-BP-q1 1 1.20000000 0 - 3 + 3 SOC 1.15311277 3 0.93256439 0.00814108 -0.14921814 -0.25321342 0.38527959 -0.30580619 @@ -1381,7 +1381,7 @@ Cs GTH-BP-q1 Cs GTH-BP-q9 GTH-BP 3 6 0.54000000 2 33.18925821 -2.80669630 - 4 + 4 SOC 0.44888547 2 -3.15382781 3.31288554 -4.27691685 0.36087547 3 -5.24766705 3.25354824 0.00000000 @@ -1398,7 +1398,7 @@ Cs GTH-BP-q9 GTH-BP Au GTH-BP-q11 1 0 10 0.59000000 1 10.62376865 - 3 + 3 SOC 0.53803750 2 6.00785520 -2.34452337 3.02676666 0.60560054 2 4.37533897 -4.26458410 @@ -1419,12 +1419,12 @@ Au GTH-BP-q11 H GTH-HCTH120-q1 GTH-HCTH120 1 0.20000000 2 -4.17956174 0.72571934 - 0 + 0 SOC # C GTH-HCTH120-q4 GTH-HCTH120 2 2 0.33476327 2 -8.73799634 1.35592059 - 2 + 2 SOC 0.30224259 1 9.60562026 0.29150776 1 0.00000000 0.00207043 @@ -1432,7 +1432,7 @@ C GTH-HCTH120-q4 GTH-HCTH120 N GTH-HCTH120-q5 GTH-HCTH120 2 3 0.28289705 2 -12.19488993 1.83989918 - 2 + 2 SOC 0.25526540 1 13.60420273 0.24618482 1 0.00000000 0.00411058 @@ -1440,7 +1440,7 @@ N GTH-HCTH120-q5 GTH-HCTH120 O GTH-HCTH120-q6 GTH-HCTH120 2 4 0.24476117 2 -16.35853832 2.42680904 - 2 + 2 SOC 0.22092765 1 18.29885210 0.21259318 1 0.00000000 0.00742552 @@ -1448,7 +1448,7 @@ O GTH-HCTH120-q6 GTH-HCTH120 F GTH-HCTH120-q7 GTH-HCTH120 2 5 0.21555878 2 -21.21402136 3.11524496 - 2 + 2 SOC 0.19472662 1 23.68789289 0.18667491 1 0.00000000 0.01250039 @@ -1456,7 +1456,7 @@ F GTH-HCTH120-q7 GTH-HCTH120 P GTH-HCTH120-q5 GTH-HCTH120 2 3 0.43000000 1 -5.55967117 - 2 + 2 SOC 0.39982658 2 10.60103244 -3.26897992 4.22023493 0.45131904 2 2.95015425 0.00000000 @@ -1467,7 +1467,7 @@ P GTH-HCTH120-q5 GTH-HCTH120 Ar GTH-HCTH120-q8 GTH-HCTH120 2 6 0.40000000 1 -7.01660399 - 2 + 2 SOC 0.31726372 2 17.43470209 -5.68655497 7.34131090 0.35199759 2 4.99753699 0.00000000 @@ -1484,12 +1484,12 @@ Ar GTH-HCTH120-q8 GTH-HCTH120 H GTH-HCTH407-q1 GTH-HCTH407 1 0.20000000 2 -4.17855435 0.72595112 - 0 + 0 SOC # C GTH-HCTH407-q4 GTH-HCTH407 2 2 0.33895449 2 -8.64070432 1.35762517 - 2 + 2 SOC 0.30236220 1 9.59681173 0.29159277 1 0.00000000 0.00206854 @@ -1497,7 +1497,7 @@ C GTH-HCTH407-q4 GTH-HCTH407 N GTH-HCTH407-q5 GTH-HCTH407 2 3 0.28580927 2 -12.16723704 1.85814414 - 2 + 2 SOC 0.25533910 1 13.60665370 0.24645801 1 0.00000000 0.00409901 @@ -1505,7 +1505,7 @@ N GTH-HCTH407-q5 GTH-HCTH407 O GTH-HCTH407-q6 GTH-HCTH407 2 4 0.24634413 2 -16.39807931 2.45634724 - 2 + 2 SOC 0.22101140 1 18.29754812 0.21441275 1 0.00000000 0.00725266 @@ -1519,17 +1519,17 @@ O GTH-HCTH407-q6 GTH-HCTH407 H GTH-PADE-q1 GTH-LDA-q1 GTH-PADE GTH-LDA 1 0.20000000 2 -4.18023680 0.72507482 - 0 + 0 SOC # He GTH-PADE-q2 GTH-LDA-q2 GTH-PADE GTH-LDA 2 0.20000000 2 -9.11202340 1.69836797 - 0 + 0 SOC # Li GTH-PADE-q1 GTH-LDA-q1 1 0.78755305 2 -1.89261247 0.28605968 - 2 + 2 SOC 0.66637518 1 1.85881111 1.07930561 1 -0.00589504 0.00001876 @@ -1537,12 +1537,12 @@ Li GTH-PADE-q1 GTH-LDA-q1 Li GTH-PADE-q3 GTH-LDA-q3 GTH-PADE GTH-LDA 3 0.40000000 4 -14.03486849 9.55347627 -1.76648817 0.08436998 - 0 + 0 SOC # Be GTH-PADE-q2 GTH-LDA-q2 2 0.73900865 2 -2.59295078 0.35483893 - 2 + 2 SOC 0.52879656 1 3.06166591 0.65815348 1 0.09246196 0.00012877 @@ -1550,12 +1550,12 @@ Be GTH-PADE-q2 GTH-LDA-q2 Be GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA 4 0.32500000 4 -24.01504092 17.20401444 -3.32639018 0.16541943 - 0 + 0 SOC # B GTH-PADE-q3 GTH-LDA-q3 GTH-PADE GTH-LDA 2 1 0.43392956 2 -5.57864173 0.80425145 - 2 + 2 SOC 0.37384326 1 6.23392822 0.36039317 1 0.00000000 0.00087786 @@ -1563,7 +1563,7 @@ B GTH-PADE-q3 GTH-LDA-q3 GTH-PADE GTH-LDA C GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA 2 2 0.34883045 2 -8.51377110 1.22843203 - 2 + 2 SOC 0.30455321 1 9.52284179 0.23267730 1 0.00000000 0.00410365 @@ -1571,7 +1571,7 @@ C GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA N GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA 2 3 0.28917923 2 -12.23481988 1.76640728 - 2 + 2 SOC 0.25660487 1 13.55224272 0.27013369 1 0.00000000 0.00313068 @@ -1579,7 +1579,7 @@ N GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA O GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA 2 4 0.24762086 2 -16.58031797 2.39570092 - 2 + 2 SOC 0.22178614 1 18.26691718 0.25682890 1 0.00000000 0.00447578 @@ -1587,7 +1587,7 @@ O GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA F GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA 2 5 0.21852465 2 -21.30736112 3.07286942 - 2 + 2 SOC 0.19556721 1 23.58494211 0.17426832 1 0.00000000 0.01510589 @@ -1595,7 +1595,7 @@ F GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA Ne GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA 2 6 0.19000000 2 -27.69285182 4.00590585 - 2 + 2 SOC 0.17948804 2 28.50609828 0.41682800 -1.07624528 0.21491271 1 -0.00008991 @@ -1604,7 +1604,7 @@ Ne GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA Na GTH-PADE-q1 GTH-LDA-q1 1 0.88550938 1 -1.23886713 - 2 + 2 SOC 0.66110390 2 1.84727135 -0.22540903 0.58200362 0.85711928 1 0.47113258 @@ -1613,7 +1613,7 @@ Na GTH-PADE-q1 GTH-LDA-q1 Na GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA 3 6 0.24631780 2 -7.54559253 1.12599671 - 2 + 2 SOC 0.14125125 1 36.55698653 0.13966840 1 -10.39208332 0.03838599 @@ -1621,7 +1621,7 @@ Na GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA Mg GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA 4 6 0.21094954 2 -19.41900751 2.87133099 - 2 + 2 SOC 0.14154696 1 40.31662629 0.10546902 1 -10.89111329 0.09627735 @@ -1629,7 +1629,7 @@ Mg GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA Mg GTH-PADE-q2 GTH-LDA-q2 2 0.65181169 1 -2.86429746 - 2 + 2 SOC 0.55647814 2 2.97095712 -0.51508390 1.32994091 0.67756881 1 1.04988101 @@ -1638,7 +1638,7 @@ Mg GTH-PADE-q2 GTH-LDA-q2 Al GTH-PADE-q3 GTH-LDA-q3 GTH-PADE GTH-LDA 2 1 0.45000000 1 -8.49135116 - 2 + 2 SOC 0.46010427 2 5.08833953 -1.03784325 2.67969975 0.53674439 2 2.19343827 0.00000000 @@ -1649,7 +1649,7 @@ Al GTH-PADE-q3 GTH-LDA-q3 GTH-PADE GTH-LDA Si GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA 2 2 0.44000000 1 -7.33610297 - 2 + 2 SOC 0.42273813 2 5.90692831 -1.26189397 3.25819622 0.48427842 2 2.72701346 0.00000000 @@ -1660,7 +1660,7 @@ Si GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA P GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA 2 3 0.43000000 1 -6.65421981 - 2 + 2 SOC 0.38980284 2 6.84213556 -1.49369090 3.85669332 0.44079585 2 3.28260592 0.00000000 @@ -1671,7 +1671,7 @@ P GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA S GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA 2 4 0.42000000 1 -6.55449184 - 2 + 2 SOC 0.36175665 2 7.90530250 -1.73188130 4.47169830 0.40528502 2 3.86657900 0.00000000 @@ -1682,7 +1682,7 @@ S GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA Cl GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA 2 5 0.41000000 1 -6.86475431 - 2 + 2 SOC 0.33820832 2 9.06223968 -1.96193036 5.06568240 0.37613709 2 4.46587640 0.00000000 @@ -1693,7 +1693,7 @@ Cl GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA Ar GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA 2 6 0.40000000 1 -7.10000000 - 2 + 2 SOC 0.31738081 2 10.24948699 -2.16984522 5.60251627 0.35161921 2 4.97880101 0.00000000 @@ -1704,7 +1704,7 @@ Ar GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA K GTH-PADE-q1 GTH-LDA-q1 1 0.95000000 0 - 3 + 3 SOC 0.95536395 3 0.91461200 -0.11136800 -0.07324712 0.28755094 0.18912326 -0.30022386 @@ -1718,7 +1718,7 @@ K GTH-PADE-q1 GTH-LDA-q1 K GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA 3 6 0.40000000 2 -4.98934751 -0.75604821 - 2 + 2 SOC 0.29482550 2 11.23870466 -2.73733893 7.06777871 0.32235865 2 5.25670239 -0.39677748 @@ -1729,7 +1729,7 @@ K GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA Ca GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA 4 6 0.39000000 2 -4.92814602 -1.23285409 - 3 + 3 SOC 0.28190948 2 12.35233956 -2.96571964 7.65745518 0.31034528 2 5.72242348 -0.39028860 @@ -1742,7 +1742,7 @@ Ca GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA Ca GTH-PADE-q2 GTH-LDA-q2 2 0.80000000 0 - 3 + 3 SOC 0.66973721 3 1.64501442 -0.59004546 0.07221571 1.52349082 -0.18646017 0.29599634 @@ -1756,7 +1756,7 @@ Ca GTH-PADE-q2 GTH-LDA-q2 Sc GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA 4 6 1 0.38500000 2 7.42503638 -0.48985155 - 3 + 3 SOC 0.35970653 2 6.11958455 0.99282105 -2.56345293 0.24323416 2 6.37661838 2.54239924 @@ -1769,7 +1769,7 @@ Sc GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA Sc GTH-PADE-q3 GTH-LDA-q3 2 0 1 0.75000000 0 - 3 + 3 SOC 0.59707941 3 1.83576833 -0.67169514 0.34607449 1.73430939 -0.89356049 1.41848330 @@ -1783,7 +1783,7 @@ Sc GTH-PADE-q3 GTH-LDA-q3 Ti GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA 4 6 2 0.38000000 2 7.54878947 -0.58837666 - 3 + 3 SOC 0.33423466 2 6.92573970 1.21689330 -3.14200499 0.24241582 2 5.07908650 2.65559321 @@ -1796,7 +1796,7 @@ Ti GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA Ti GTH-PADE-q4 GTH-LDA-q4 2 0 2 0.72000000 0 - 3 + 3 SOC 0.52841076 3 1.86661330 -0.55779994 0.89250253 1.44023325 -2.30443161 3.65817177 @@ -1810,7 +1810,7 @@ Ti GTH-PADE-q4 GTH-LDA-q4 V GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA 4 6 3 0.37500000 2 4.94129058 -0.09644336 - 3 + 3 SOC 0.32665112 2 7.65939048 1.50745391 -3.89222925 0.24640748 2 4.25623049 2.51062024 @@ -1823,7 +1823,7 @@ V GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA V GTH-PADE-q5 GTH-LDA-q5 2 0 3 0.69000000 0 - 3 + 3 SOC 0.51470421 3 2.20866978 -0.73461318 0.75055919 1.89676307 -1.93793550 3.07637723 @@ -1837,7 +1837,7 @@ V GTH-PADE-q5 GTH-LDA-q5 Cr GTH-PADE-q14 GTH-LDA-q14 GTH-PADE GTH-LDA 3 6 5 0.37000000 2 5.11336166 -0.64681932 - 3 + 3 SOC 0.30601140 2 8.61783515 1.60252229 -4.13769475 0.24108964 2 3.16158758 2.12679104 @@ -1850,7 +1850,7 @@ Cr GTH-PADE-q14 GTH-LDA-q14 GTH-PADE GTH-LDA Cr GTH-PADE-q6 GTH-LDA-q6 1 0 5 0.66000000 0 - 3 + 3 SOC 0.49857767 3 2.40075556 -0.80261251 0.72025801 2.07233658 -1.85969818 2.95217934 @@ -1864,7 +1864,7 @@ Cr GTH-PADE-q6 GTH-LDA-q6 Mn GTH-PADE-q15 GTH-LDA-q15 GTH-PADE GTH-LDA 4 6 5 0.36500000 2 6.74868332 -0.57656900 - 3 + 3 SOC 0.28075266 2 9.37953150 2.15929667 -5.57528002 0.25453567 2 0.37117568 1.78710271 @@ -1877,7 +1877,7 @@ Mn GTH-PADE-q15 GTH-LDA-q15 GTH-PADE GTH-LDA Mn GTH-PADE-q7 GTH-LDA-q7 2 0 5 0.64000000 0 - 3 + 3 SOC 0.48124608 3 2.79903057 -0.96286281 0.62594958 2.48610107 -1.61619487 2.56562982 @@ -1891,7 +1891,7 @@ Mn GTH-PADE-q7 GTH-LDA-q7 Fe GTH-PADE-q16 GTH-LDA-q16 GTH-PADE GTH-LDA 4 6 6 0.36000000 2 5.39250667 -0.03006638 - 3 + 3 SOC 0.26926810 2 10.19372276 2.64717717 -6.83498206 0.24768563 2 0.14561261 2.21217195 @@ -1904,7 +1904,7 @@ Fe GTH-PADE-q16 GTH-LDA-q16 GTH-PADE GTH-LDA Fe GTH-PADE-q8 GTH-LDA-q8 2 0 6 0.61000000 0 - 3 + 3 SOC 0.45448200 3 3.01664046 -1.00040646 0.79478164 2.58303836 -2.05211737 3.25763534 @@ -1918,7 +1918,7 @@ Fe GTH-PADE-q8 GTH-LDA-q8 Co GTH-PADE-q17 GTH-LDA-q17 GTH-PADE GTH-LDA 4 6 7 0.35500000 2 3.41839094 0.48207820 - 3 + 3 SOC 0.25914047 2 11.19522589 3.03867482 -7.84582466 0.25142451 2 -0.55146375 1.96043558 @@ -1931,7 +1931,7 @@ Co GTH-PADE-q17 GTH-LDA-q17 GTH-PADE GTH-LDA Co GTH-PADE-q9 GTH-LDA-q9 2 0 7 0.58000000 0 - 3 + 3 SOC 0.44045735 3 3.33497825 -1.11276628 0.75413362 2.87315017 -1.94716465 3.09102805 @@ -1945,7 +1945,7 @@ Co GTH-PADE-q9 GTH-LDA-q9 Ni GTH-PADE-q10 GTH-LDA-q10 2 0 8 0.56000000 0 - 3 + 3 SOC 0.42539870 3 3.61965071 -1.19635099 0.74622158 3.08896496 -1.92673583 3.05859831 @@ -1959,7 +1959,7 @@ Ni GTH-PADE-q10 GTH-LDA-q10 Ni GTH-PADE-q18 GTH-LDA-q18 GTH-PADE GTH-LDA 4 6 8 0.35000000 2 3.61031072 0.44963832 - 3 + 3 SOC 0.24510489 2 12.16113071 3.51625420 -9.07892931 0.23474136 2 -0.82062357 2.54774737 @@ -1972,7 +1972,7 @@ Ni GTH-PADE-q18 GTH-LDA-q18 GTH-PADE GTH-LDA Cu GTH-PADE-q1 GTH-LDA-q1 1 0.58000000 0 - 3 + 3 SOC 0.84328288 3 0.97578662 0.31838619 -0.03250652 -0.82206962 0.08393147 -0.13323707 @@ -1986,7 +1986,7 @@ Cu GTH-PADE-q1 GTH-LDA-q1 Cu GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA 1 0 10 0.53000000 0 - 3 + 3 SOC 0.42373431 3 3.88805001 -1.26901549 0.55872509 3.27658391 -1.44262198 2.29009139 @@ -2000,7 +2000,7 @@ Cu GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA Cu GTH-PADE-q19 GTH-LDA-q19 3 6 10 0.34500000 2 0.38158866 1.38680111 - 3 + 3 SOC 0.25131927 2 0.03400360 11.19862293 -14.45736004 0.22038147 2 -14.27160096 16.04403507 @@ -2013,7 +2013,7 @@ Cu GTH-PADE-q19 GTH-LDA-q19 Zn GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA 2 0 10 0.51000000 0 - 3 + 3 SOC 0.40086620 3 4.27870973 -1.40486350 0.69522313 3.62734196 -1.79505840 2.84956686 @@ -2027,7 +2027,7 @@ Zn GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA Zn GTH-PADE-q2 GTH-LDA-q2 2 0.57000000 0 - 3 + 3 SOC 0.64071219 3 2.08855724 0.08453570 -0.22965773 -0.21827024 0.59297371 -0.94131659 @@ -2041,7 +2041,7 @@ Zn GTH-PADE-q2 GTH-LDA-q2 Zn GTH-PADE-q20 GTH-LDA-q20 4 6 10 0.34000000 2 -0.62164886 1.27422289 - 3 + 3 SOC 0.23892824 2 0.30844368 12.35877752 -15.95511318 0.23960139 2 -9.43744220 8.39596370 @@ -2054,7 +2054,7 @@ Zn GTH-PADE-q20 GTH-LDA-q20 Ga GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA 2 1 10 0.49000000 0 - 3 + 3 SOC 0.39530156 3 12.45703651 -7.08541671 1.84712738 12.15158654 -4.76926238 3.78548466 @@ -2068,7 +2068,7 @@ Ga GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA Ga GTH-PADE-q3 GTH-LDA-q3 2 1 0.56000000 0 - 3 + 3 SOC 0.61079074 3 2.36932516 0.09644314 -0.13462450 -0.24901512 0.34759896 -0.55179624 @@ -2082,7 +2082,7 @@ Ga GTH-PADE-q3 GTH-LDA-q3 Ge GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA 2 2 0.54000000 0 - 3 + 3 SOC 0.49374254 3 3.82689099 -0.42611775 -0.32795553 1.10023129 0.84677753 -1.34421765 @@ -2096,7 +2096,7 @@ Ge GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA As GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA 2 3 0.52000000 0 - 3 + 3 SOC 0.45640025 3 4.56076106 -0.65545935 -0.33517391 1.69238876 0.86541531 -1.37380421 @@ -2110,7 +2110,7 @@ As GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA Se GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA 2 4 0.51000000 0 - 3 + 3 SOC 0.43253108 3 5.14513084 -0.79473967 -0.33405137 2.05200900 0.86251693 -1.36920317 @@ -2124,7 +2124,7 @@ Se GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA Br GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA 2 5 0.50000000 0 - 3 + 3 SOC 0.42820734 3 5.39883713 -0.70499608 -0.32301656 1.82029205 0.83402517 -1.32397392 @@ -2138,7 +2138,7 @@ Br GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA Kr GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA 2 6 0.50000000 0 - 3 + 3 SOC 0.41075893 3 5.91119429 -0.76196004 -0.35573234 1.96737236 0.91849694 -1.45806869 @@ -2152,7 +2152,7 @@ Kr GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA Rb GTH-PADE-q1 GTH-LDA-q1 1 1.09620685 2 0.84733274 -0.74812032 - 3 + 3 SOC 0.95569909 3 0.88746022 -0.34976454 -0.00164684 0.90308815 0.00425212 -0.00675003 @@ -2166,7 +2166,7 @@ Rb GTH-PADE-q1 GTH-LDA-q1 Rb GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA 3 6 0.49000000 2 4.50415106 -0.74101810 - 3 + 3 SOC 0.28230077 2 9.53632920 -3.67415744 9.48663373 0.30188614 2 2.20959243 -2.31371511 @@ -2179,7 +2179,7 @@ Rb GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA Sr GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA 4 6 0.48000000 2 5.57145509 -1.07996304 - 3 + 3 SOC 0.27544056 2 9.99513531 -3.61608019 9.33667892 0.30224313 2 3.16912572 -1.71111259 @@ -2192,7 +2192,7 @@ Sr GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA Sr GTH-PADE-q2 GTH-LDA-q2 2 1.01000000 2 0.68474888 -0.06212465 - 3 + 3 SOC 0.83756431 3 1.20039504 -0.35889978 -0.07706135 0.92667525 0.19897155 -0.31585755 @@ -2206,7 +2206,7 @@ Sr GTH-PADE-q2 GTH-LDA-q2 Y GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA 4 6 1 0.47500000 2 6.89262113 -1.44841137 - 3 + 3 SOC 0.25929613 2 11.06849407 -4.05874563 10.47963616 0.28851147 2 3.01907548 -1.80967899 @@ -2221,7 +2221,7 @@ Y GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA Y GTH-PADE-q3 GTH-LDA-q3 2 0 1 0.90000000 1 -0.34389132 - 3 + 3 SOC 0.78245699 3 1.52065466 -0.57489340 -0.04611453 1.48436836 0.11906721 -0.18901334 @@ -2237,7 +2237,7 @@ Y GTH-PADE-q3 GTH-LDA-q3 Zr GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA 4 6 2 0.47000000 2 6.34261837 -1.73217100 - 3 + 3 SOC 0.26250960 2 11.10177456 -3.71411720 9.58980939 0.28881376 2 3.44681955 -1.78708731 @@ -2252,7 +2252,7 @@ Zr GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA Zr GTH-PADE-q4 GTH-LDA-q4 2 0 2 0.75000000 1 -0.78261098 - 3 + 3 SOC 0.64999821 3 1.73987747 -0.92494916 0.29407499 2.38820846 -0.75929835 1.20534876 @@ -2268,7 +2268,7 @@ Zr GTH-PADE-q4 GTH-LDA-q4 Nb GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA 3 6 4 0.46000000 2 13.50539360 0.75243372 - 3 + 3 SOC 0.39370802 2 3.22202457 1.78131738 -4.59934171 0.40362557 2 -0.82203677 0.94968536 @@ -2283,7 +2283,7 @@ Nb GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA Nb GTH-PADE-q5 GTH-LDA-q5 1 0 4 0.72400000 1 4.02105754 - 3 + 3 SOC 0.69970828 2 1.53265135 -0.55316427 1.42826399 0.84667164 2 0.60967518 -0.25218878 @@ -2298,7 +2298,7 @@ Nb GTH-PADE-q5 GTH-LDA-q5 Mo GTH-PADE-q14 GTH-LDA-q14 GTH-PADE GTH-LDA 3 6 5 0.43000000 2 16.23745228 1.49653613 - 3 + 3 SOC 0.37625527 2 3.36242551 2.04852792 -5.28927635 0.36173435 2 -0.37957075 1.71892268 @@ -2313,7 +2313,7 @@ Mo GTH-PADE-q14 GTH-LDA-q14 GTH-PADE GTH-LDA Mo GTH-PADE-q6 GTH-LDA-q6 1 0 5 0.69900000 1 7.99586821 - 3 + 3 SOC 0.67812595 2 1.28960728 -0.38656751 0.99811301 0.80077140 2 0.30141226 -0.31338933 @@ -2328,7 +2328,7 @@ Mo GTH-PADE-q6 GTH-LDA-q6 Tc GTH-PADE-q15 GTH-LDA-q15 GTH-PADE GTH-LDA 3 6 6 0.43000001 2 14.91001129 1.04638147 - 3 + 3 SOC 0.36972111 2 3.91740844 2.04044213 -5.26839892 0.35777235 2 -0.27000007 1.57949660 @@ -2343,7 +2343,7 @@ Tc GTH-PADE-q15 GTH-LDA-q15 GTH-PADE GTH-LDA Tc GTH-PADE-q7 GTH-LDA-q7 1 0 6 0.67300000 1 13.31538067 - 3 + 3 SOC 0.67761188 2 0.81921767 -0.13495786 0.34845968 0.78427538 2 0.02867266 -0.27820911 @@ -2358,7 +2358,7 @@ Tc GTH-PADE-q7 GTH-LDA-q7 Ru GTH-PADE-q16 GTH-LDA-q16 GTH-PADE GTH-LDA 3 6 7 0.43000000 2 13.58257130 0.59622675 - 3 + 3 SOC 0.36408374 2 4.48063220 2.04055059 -5.26867898 0.36405317 2 -0.32037214 1.29296495 @@ -2373,7 +2373,7 @@ Ru GTH-PADE-q16 GTH-LDA-q16 GTH-PADE GTH-LDA Ru GTH-PADE-q8 GTH-LDA-q8 1 0 7 0.64721429 1 8.68772333 - 3 + 3 SOC 0.62565612 2 1.63786602 -0.51484914 1.32933477 0.74642487 2 0.63901157 -0.27483407 @@ -2388,7 +2388,7 @@ Ru GTH-PADE-q8 GTH-LDA-q8 Rh GTH-PADE-q17 GTH-LDA-q17 GTH-PADE GTH-LDA 3 6 8 0.42000000 2 15.22501231 0.41591145 - 3 + 3 SOC 0.35005185 2 4.71529244 2.24847003 -5.80552464 0.35025339 2 -0.50469386 1.42536937 @@ -2403,7 +2403,7 @@ Rh GTH-PADE-q17 GTH-LDA-q17 GTH-PADE GTH-LDA Rh GTH-PADE-q9 GTH-LDA-q9 1 0 8 0.62142857 1 5.39796233 - 3 + 3 SOC 0.59807881 2 2.24211131 -0.83330981 2.15159669 0.70958567 2 1.15527830 -0.29785195 @@ -2418,7 +2418,7 @@ Rh GTH-PADE-q9 GTH-LDA-q9 Pd GTH-PADE-q10 GTH-LDA-q10 0 0 10 0.59600000 1 5.20966476 - 3 + 3 SOC 0.58220422 2 2.41107608 -0.89811395 2.31892024 0.68878713 2 1.22725330 -0.32032214 @@ -2433,7 +2433,7 @@ Pd GTH-PADE-q10 GTH-LDA-q10 Pd GTH-PADE-q18 GTH-LDA-q18 GTH-PADE GTH-LDA 2 6 10 0.41000000 2 15.72025922 0.14076508 - 3 + 3 SOC 0.34215063 2 5.17768606 2.26678707 -5.85281906 0.34311064 2 -0.37256076 1.37706395 @@ -2448,7 +2448,7 @@ Pd GTH-PADE-q18 GTH-LDA-q18 GTH-PADE GTH-LDA Ag GTH-PADE-q1 GTH-LDA-q1 1 0.65000000 1 -2.37606096 - 3 + 3 SOC 1.01270456 3 0.89793134 0.28982424 0.00726736 -0.74832297 -0.01876424 0.02978730 @@ -2462,7 +2462,7 @@ Ag GTH-PADE-q1 GTH-LDA-q1 Ag GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA 1 0 10 0.57000000 1 1.01705324 - 3 + 3 SOC 0.49890039 3 2.99028401 -1.51526425 0.53817162 3.91239548 -1.38955314 2.20584723 @@ -2478,7 +2478,7 @@ Ag GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA Ag GTH-PADE-q19 GTH-LDA-q19 3 6 10 0.40000000 2 26.10213544 -5.21734352 - 3 + 3 SOC 0.30814467 2 1.55692822 3.68811443 -4.76133525 0.42100419 2 0.24550848 -0.89060050 @@ -2493,7 +2493,7 @@ Ag GTH-PADE-q19 GTH-LDA-q19 Cd GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA 2 0 10 0.55000000 1 2.38271306 - 3 + 3 SOC 0.49150479 3 3.20793247 -1.60378823 0.38651363 4.14096341 -0.99797390 1.58423446 @@ -2509,7 +2509,7 @@ Cd GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA Cd GTH-PADE-q2 GTH-LDA-q2 2 0.62500000 1 -1.79683799 - 3 + 3 SOC 0.82846467 3 1.48529241 0.16450606 -0.09953846 -0.42475283 0.25700719 -0.40798627 @@ -2523,7 +2523,7 @@ Cd GTH-PADE-q2 GTH-LDA-q2 In GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA 2 1 10 0.53000000 1 2.39540385 - 3 + 3 SOC 0.47408054 3 3.55441064 -1.84126870 0.38183068 4.75413535 -0.98588258 1.56504008 @@ -2539,7 +2539,7 @@ In GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA In GTH-PADE-q3 GTH-LDA-q3 2 1 0.61000000 1 2.86577676 - 3 + 3 SOC 0.77060197 3 1.25619360 0.15385620 -0.06790534 -0.39725499 0.17533083 -0.27832906 @@ -2553,7 +2553,7 @@ In GTH-PADE-q3 GTH-LDA-q3 Sn GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA 2 2 0.60500000 1 4.61091234 - 3 + 3 SOC 0.66354369 3 1.64879146 0.05498623 -0.14066273 -0.14197384 0.36318961 -0.57654563 @@ -2567,7 +2567,7 @@ Sn GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA Sb GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA 2 3 0.59000000 1 6.68022783 - 3 + 3 SOC 0.59768356 3 1.95147672 -0.01453812 -0.19191821 0.03753727 0.49553069 -0.78663058 @@ -2581,7 +2581,7 @@ Sb GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA Te GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA 2 4 0.57500000 1 9.38708481 - 3 + 3 SOC 0.55645602 3 2.04689031 0.01136047 -0.21497109 -0.02933260 0.55505297 -0.88111927 @@ -2595,7 +2595,7 @@ Te GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA I GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA 2 5 0.56000000 1 14.66182521 - 3 + 3 SOC 0.55283008 3 1.33805374 0.32333643 -0.11404312 -0.83485108 0.29445806 -0.46743768 @@ -2609,7 +2609,7 @@ I GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA Xe GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA 2 6 0.56000000 1 12.73427972 - 3 + 3 SOC 0.50737118 3 2.23645069 0.15629453 -0.27630331 -0.40355073 0.71341207 -1.13250655 @@ -2623,7 +2623,7 @@ Xe GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA Cs GTH-PADE-q1 GTH-LDA-q1 1 1.20000000 0 - 3 + 3 SOC 1.22473727 3 0.61152657 -0.09288578 -0.07173455 0.23983005 0.18521782 -0.29402418 @@ -2637,7 +2637,7 @@ Cs GTH-PADE-q1 GTH-LDA-q1 Cs GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA 3 6 0.54000000 2 35.23443810 -3.31807009 - 4 + 4 SOC 0.45682103 2 -0.28237849 1.07705949 -2.78095565 0.36246700 3 -2.69673321 0.96809883 0.00000000 @@ -2654,7 +2654,7 @@ Cs GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA Ba GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA 4 6 0.54000000 2 24.47865325 -2.50084994 - 4 + 4 SOC 0.51477613 2 1.04672903 0.37847454 -0.97721707 0.37519011 3 -0.20243912 -0.28749217 0.00000000 @@ -2671,7 +2671,7 @@ Ba GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA Ba GTH-PADE-q2 GTH-LDA-q2 2 1.20000000 0 - 3 + 3 SOC 1.01618684 3 0.92259259 -0.29570030 -0.08135711 0.76349489 0.21006316 -0.33346493 @@ -2685,7 +2685,7 @@ Ba GTH-PADE-q2 GTH-LDA-q2 La GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA 4 6 1 0.53500000 2 19.90930823 -1.47483023 - 4 + 4 SOC 0.55177542 2 1.29327192 0.43447877 -1.12181937 0.47630806 3 1.17252682 0.35023609 0.00887640 @@ -2702,7 +2702,7 @@ La GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA Ce GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA 4 6 1 1 0.53500000 2 18.26801534 -0.63048034 - 4 + 4 SOC 0.52642558 2 -0.68453554 1.78656499 -2.30644548 0.49085089 3 -1.02722427 1.53667473 0.00000000 @@ -2719,7 +2719,7 @@ Ce GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA Pr GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA 4 6 0 3 0.53208333 2 18.42473909 -0.65766893 - 4 + 4 SOC 0.52684996 2 1.01262106 0.66537143 -1.71798165 0.45889736 3 1.11706004 0.78265878 0.00000000 @@ -2736,7 +2736,7 @@ Pr GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA Nd GTH-PADE-q14 GTH-LDA-q14 GTH-PADE GTH-LDA 4 6 0 4 0.52916670 2 17.81503043 -0.59479767 - 4 + 4 SOC 0.50299986 2 1.52910988 0.83413680 -2.15373194 0.46701290 3 0.72155346 0.69619548 0.00000000 @@ -2753,7 +2753,7 @@ Nd GTH-PADE-q14 GTH-LDA-q14 GTH-PADE GTH-LDA Pm GTH-PADE-q15 GTH-LDA-q15 GTH-PADE GTH-LDA 4 6 0 5 0.52625000 2 18.25172292 -0.49210744 - 4 + 4 SOC 0.48987856 2 1.30897757 0.97124774 -2.50775088 0.47226016 3 0.16051238 0.66146221 0.00000000 @@ -2770,7 +2770,7 @@ Pm GTH-PADE-q15 GTH-LDA-q15 GTH-PADE GTH-LDA Sm GTH-PADE-q16 GTH-LDA-q16 GTH-PADE GTH-LDA 4 6 0 6 0.52333337 2 17.20679172 -0.53280292 - 4 + 4 SOC 0.47967676 2 1.72363519 1.02996853 -2.65936731 0.49059775 3 -0.08240311 0.46948681 0.00000000 @@ -2787,7 +2787,7 @@ Sm GTH-PADE-q16 GTH-LDA-q16 GTH-PADE GTH-LDA Eu GTH-PADE-q17 GTH-LDA-q17 GTH-PADE GTH-LDA 4 6 0 7 0.52041668 2 17.37351625 -0.64846778 - 4 + 4 SOC 0.46904261 2 1.76363790 1.12972280 -2.91693172 0.44590722 3 0.51804594 0.90228057 0.00000000 @@ -2804,7 +2804,7 @@ Eu GTH-PADE-q17 GTH-LDA-q17 GTH-PADE GTH-LDA Gd GTH-PADE-q18 GTH-LDA-q18 GTH-PADE GTH-LDA 4 6 0 8 0.51750004 2 17.51255640 -0.71953420 - 4 + 4 SOC 0.46201372 2 1.55185591 1.18850339 -3.06870256 0.45695327 3 -0.05834713 0.71741382 0.00000000 @@ -2821,7 +2821,7 @@ Gd GTH-PADE-q18 GTH-LDA-q18 GTH-PADE GTH-LDA Tb GTH-PADE-q19 GTH-LDA-q19 GTH-PADE GTH-LDA 4 6 0 9 0.51458335 2 17.60361623 -0.82808004 - 4 + 4 SOC 0.44869439 2 1.71848088 1.33046245 -3.43523929 0.42422013 3 0.56239978 1.17553634 0.00000000 @@ -2838,7 +2838,7 @@ Tb GTH-PADE-q19 GTH-LDA-q19 GTH-PADE GTH-LDA Dy GTH-PADE-q20 GTH-LDA-q20 GTH-PADE GTH-LDA 4 6 0 10 0.51166666 2 16.99433138 -0.95529792 - 4 + 4 SOC 0.44059045 2 1.94031950 1.37870375 -3.55979777 0.43464206 3 0.01431536 0.86469335 0.00000000 @@ -2855,7 +2855,7 @@ Dy GTH-PADE-q20 GTH-LDA-q20 GTH-PADE GTH-LDA Ho GTH-PADE-q21 GTH-LDA-q21 GTH-PADE GTH-LDA 4 6 0 11 0.50875002 2 16.78157003 -1.17351448 - 4 + 4 SOC 0.43221176 2 2.05279689 1.42314101 -3.67453429 0.42013792 3 0.25329464 0.99529117 0.00000000 @@ -2872,7 +2872,7 @@ Ho GTH-PADE-q21 GTH-LDA-q21 GTH-PADE GTH-LDA Er GTH-PADE-q22 GTH-LDA-q22 GTH-PADE GTH-LDA 4 6 0 12 0.50583333 2 17.10529281 -1.43095318 - 4 + 4 SOC 0.41994801 2 2.14450257 1.54307528 -3.98420323 0.41445530 3 0.05408736 0.96959342 0.00000000 @@ -2889,7 +2889,7 @@ Er GTH-PADE-q22 GTH-LDA-q22 GTH-PADE GTH-LDA Tm GTH-PADE-q23 GTH-LDA-q23 GTH-PADE GTH-LDA 4 6 0 13 0.50291669 2 17.24729254 -1.62769708 - 4 + 4 SOC 0.41337286 2 1.94719583 1.59627195 -4.12155644 0.40992301 3 -0.09449281 0.93984837 0.00000000 @@ -2906,7 +2906,7 @@ Tm GTH-PADE-q23 GTH-LDA-q23 GTH-PADE GTH-LDA Yb GTH-PADE-q24 GTH-LDA-q24 GTH-PADE GTH-LDA 4 6 0 14 0.50000000 2 17.35714421 -1.77391642 - 4 + 4 SOC 0.40230918 2 2.12077095 1.86019003 -4.80298999 0.41435774 3 -0.92321216 0.70931244 0.00000000 @@ -2923,7 +2923,7 @@ Yb GTH-PADE-q24 GTH-LDA-q24 GTH-PADE GTH-LDA Lu GTH-PADE-q25 GTH-LDA-q25 GTH-PADE GTH-LDA 4 6 1 14 0.49700000 2 17.03705292 -1.66161023 - 4 + 4 SOC 0.39120615 2 2.18467779 2.10393860 -5.43234610 0.39389567 3 -0.71981878 1.15101512 0.00000000 @@ -2940,7 +2940,7 @@ Lu GTH-PADE-q25 GTH-LDA-q25 GTH-PADE GTH-LDA Hf GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA 4 6 2 0.56000000 2 5.13480056 0.52919062 - 3 + 3 SOC 0.42281035 3 2.56444209 2.32910852 0.27075363 -6.01373234 -0.69908286 1.10975964 @@ -2958,7 +2958,7 @@ Hf GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA Ta GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA 4 6 3 0.55000000 2 4.54623627 0.77942234 - 3 + 3 SOC 0.42185350 3 2.70813558 2.24282880 0.23120613 -5.79095906 -0.59697167 0.94766314 @@ -2976,7 +2976,7 @@ Ta GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA Ta GTH-PADE-q5 GTH-LDA-q5 2 0 3 0.74400000 1 3.62311645 - 3 + 3 SOC 0.58180113 2 2.00533833 -1.17236605 3.02703613 0.77064628 2 0.51856664 -0.50091380 @@ -2991,7 +2991,7 @@ Ta GTH-PADE-q5 GTH-LDA-q5 W GTH-PADE-q14 GTH-LDA-q14 GTH-PADE GTH-LDA 4 6 4 0.54000000 2 4.80025094 0.90154434 - 3 + 3 SOC 0.41856963 3 2.69220433 2.33255747 0.29723855 -6.02263750 -0.76746663 1.21831550 @@ -3009,7 +3009,7 @@ W GTH-PADE-q14 GTH-LDA-q14 GTH-PADE GTH-LDA W GTH-PADE-q6 GTH-LDA-q6 2 0 4 0.71900000 1 4.05844991 - 3 + 3 SOC 0.58246289 2 2.16116556 -1.06177835 2.74149991 0.74230741 2 0.60097339 -0.54932611 @@ -3024,7 +3024,7 @@ W GTH-PADE-q6 GTH-LDA-q6 Re GTH-PADE-q15 GTH-LDA-q15 GTH-PADE GTH-LDA 4 6 5 0.53000000 2 5.59266028 0.94395680 - 3 + 3 SOC 0.40325199 3 2.76072043 2.47732079 0.21194880 -6.39641476 -0.54724946 0.86873158 @@ -3042,7 +3042,7 @@ Re GTH-PADE-q15 GTH-LDA-q15 GTH-PADE GTH-LDA Re GTH-PADE-q7 GTH-LDA-q7 2 0 5 0.69300000 1 8.18081618 - 3 + 3 SOC 0.50981621 2 2.26937936 -1.36659354 3.52852934 0.74583906 2 0.49669329 -0.39123421 @@ -3057,7 +3057,7 @@ Re GTH-PADE-q7 GTH-LDA-q7 Os GTH-PADE-q16 GTH-LDA-q16 GTH-PADE GTH-LDA 4 6 6 0.52000000 2 5.61307299 0.92195476 - 3 + 3 SOC 0.41057830 3 2.78575826 2.59185074 0.54822025 -6.69212983 -1.41549860 2.24703437 @@ -3075,7 +3075,7 @@ Os GTH-PADE-q16 GTH-LDA-q16 GTH-PADE GTH-LDA Os GTH-PADE-q8 GTH-LDA-q8 2 0 6 0.66700000 1 9.44045936 - 3 + 3 SOC 0.51030708 2 2.40236688 -1.17998407 3.04670577 0.71755329 2 0.49952321 -0.44509384 @@ -3090,7 +3090,7 @@ Os GTH-PADE-q8 GTH-LDA-q8 Ir GTH-PADE-q17 GTH-LDA-q17 GTH-PADE GTH-LDA 4 6 7 0.51000000 2 4.90450946 1.31378645 - 3 + 3 SOC 0.40446887 3 3.24327835 2.83328456 0.72142882 -7.31550927 -1.86272120 2.95697824 @@ -3108,7 +3108,7 @@ Ir GTH-PADE-q17 GTH-LDA-q17 GTH-PADE GTH-LDA Ir GTH-PADE-q9 GTH-LDA-q9 2 0 7 0.64100000 1 10.72001591 - 3 + 3 SOC 0.50996044 2 2.44599887 -1.08871009 2.81103736 0.68497052 2 0.46179182 -0.55134721 @@ -3123,7 +3123,7 @@ Ir GTH-PADE-q9 GTH-LDA-q9 Pt GTH-PADE-q10 GTH-LDA-q10 1 0 9 0.61600000 1 11.02741707 - 3 + 3 SOC 0.52013211 2 2.44743006 -1.02260695 2.64035978 0.65897566 2 0.40845297 -0.69628711 @@ -3138,7 +3138,7 @@ Pt GTH-PADE-q10 GTH-LDA-q10 Pt GTH-PADE-q18 GTH-LDA-q18 GTH-PADE GTH-LDA 3 6 9 0.50000000 2 5.44583159 1.15638204 - 3 + 3 SOC 0.40994150 3 2.99436565 2.88489700 1.03520925 -7.44877202 -2.67289879 4.24309529 @@ -3156,7 +3156,7 @@ Pt GTH-PADE-q18 GTH-LDA-q18 GTH-PADE GTH-LDA Au GTH-PADE-q1 GTH-LDA-q1 1 0.65000000 2 -1.96371223 -1.69812291 - 2 + 2 SOC 0.91930757 3 1.53959915 0.18155717 -0.19323771 -0.46877861 0.49893761 -0.79203890 @@ -3170,7 +3170,7 @@ Au GTH-PADE-q1 GTH-LDA-q1 Au GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA 1 0 10 0.59000000 1 11.60442790 - 3 + 3 SOC 0.52117975 2 2.53861359 -1.04613664 2.70111320 0.63061306 2 0.39485270 -0.86959213 @@ -3185,7 +3185,7 @@ Au GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA Au GTH-PADE-q19 GTH-LDA-q19 3 6 10 0.49000000 2 9.07322639 -0.34013367 - 3 + 3 SOC 0.28803780 3 -5.90182040 26.42537412 -15.50837777 -59.33938963 40.04245923 -31.78271670 @@ -3203,7 +3203,7 @@ Au GTH-PADE-q19 GTH-LDA-q19 Hg GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA 2 0 10 0.57000000 1 2.13457183 - 3 + 3 SOC 0.52180188 2 3.29392021 -1.80519780 4.66100069 0.62164790 3 2.10096040 -0.71415047 0.00000000 @@ -3220,7 +3220,7 @@ Hg GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA Hg GTH-PADE-q2 GTH-LDA-q2 2 0.64000000 1 -3.29632880 - 3 + 3 SOC 0.81210780 3 1.76504143 0.18053035 -0.19516558 -0.46612737 0.50391537 -0.79994085 @@ -3234,7 +3234,7 @@ Hg GTH-PADE-q2 GTH-LDA-q2 Tl GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA 2 1 10 0.55000000 1 7.30188582 - 3 + 3 SOC 0.50242266 2 3.32656022 -1.68141322 4.34139027 0.57201594 3 1.27280729 -1.26443781 0.00000000 @@ -3251,7 +3251,7 @@ Tl GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA Tl GTH-PADE-q3 GTH-LDA-q3 2 1 0.63000000 1 -1.23584552 - 3 + 3 SOC 0.75400547 3 1.87576571 0.11761462 -0.19062668 -0.30367964 0.49219597 -0.78133689 @@ -3265,7 +3265,7 @@ Tl GTH-PADE-q3 GTH-LDA-q3 Pb GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA 2 2 0.61750000 1 0.75314257 - 3 + 3 SOC 0.70525860 3 1.97992741 0.06388872 -0.19665860 -0.16495996 0.50777033 -0.80606040 @@ -3279,7 +3279,7 @@ Pb GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA Bi GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA 2 3 0.60500000 1 6.67943714 - 3 + 3 SOC 0.67885795 3 1.37763378 0.19895396 -0.11491910 -0.51369691 0.29671983 -0.47102813 @@ -3293,7 +3293,7 @@ Bi GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA Po GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA 2 4 0.59250000 1 10.41173070 - 3 + 3 SOC 0.64794961 3 1.14420296 0.28499406 -0.08280174 -0.73585149 0.21379318 -0.33938616 @@ -3307,7 +3307,7 @@ Po GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA At GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA 2 5 0.58000000 1 13.52041116 - 3 + 3 SOC 0.62782694 3 0.94555652 0.37409257 -0.04645981 -0.96590285 0.11995872 -0.19042856 @@ -3321,7 +3321,7 @@ At GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA Rn GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA 2 6 0.57000000 1 14.62918461 - 3 + 3 SOC 0.61518195 3 0.98183224 0.40238854 -0.02938821 -1.03896274 0.07588004 -0.12045584 @@ -3335,7 +3335,7 @@ Rn GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA Ac GTH-PADE-q11 GTH-LDA-q11 4 6 1 0.49000000 2 50.96215957 -5.77145929 - 4 + 4 SOC 0.42324630 3 -0.39699541 0.61809208 0.05360232 -0.71076927 -0.13840059 0.10985206 @@ -3355,7 +3355,7 @@ Ac GTH-PADE-q11 GTH-LDA-q11 Ac GTH-PADE-q29 GTH-LDA-q29 6 12 11 0.24500000 2 168.81599390 -8.22316581 - 4 + 4 SOC 0.18210253 3 -5.02641077 37.09621463 -22.41074503 -84.34208668 57.86429485 -45.92836019 @@ -3375,7 +3375,7 @@ Ac GTH-PADE-q29 GTH-LDA-q29 Th GTH-PADE-q12 GTH-LDA-q12 4 6 2 0.49000000 2 49.87527847 -5.00489107 - 4 + 4 SOC 0.44143389 3 -1.67756369 1.34777168 -0.00498825 -1.74807915 0.01287961 -0.01022287 @@ -3395,7 +3395,7 @@ Th GTH-PADE-q12 GTH-LDA-q12 Th GTH-PADE-q30 GTH-LDA-q30 6 12 12 0.24500000 2 166.87172630 -9.94708736 - 4 + 4 SOC 0.18041822 3 -4.92036916 38.60944966 -23.49473392 -88.05877276 60.66314214 -48.14987635 @@ -3415,7 +3415,7 @@ Th GTH-PADE-q30 GTH-LDA-q30 Pa GTH-PADE-q13 GTH-LDA-q13 4 6 1 2 0.48500000 2 50.21042987 -4.67785813 - 4 + 4 SOC 0.43388667 3 -2.49630146 2.04513205 -0.29381450 -3.11814345 0.75862579 -0.60214055 @@ -3435,7 +3435,7 @@ Pa GTH-PADE-q13 GTH-LDA-q13 Pa GTH-PADE-q31 GTH-LDA-q31 6 12 11 2 0.24250000 2 169.55767380 -10.19164913 - 4 + 4 SOC 0.17742096 3 -5.44638351 41.62554474 -25.43795061 -95.11317695 65.68050606 -52.13228551 @@ -3455,7 +3455,7 @@ Pa GTH-PADE-q31 GTH-LDA-q31 U GTH-PADE-q14 GTH-LDA-q14 4 6 1 3 0.48000000 2 48.91835510 -4.65380016 - 4 + 4 SOC 0.49280549 3 -1.29355222 0.34963659 0.64363135 0.59548757 -1.66184899 1.31905175 @@ -3475,7 +3475,7 @@ U GTH-PADE-q14 GTH-LDA-q14 U GTH-PADE-q32 GTH-LDA-q32 6 12 11 3 0.24000000 2 168.30048480 -9.54947058 - 4 + 4 SOC 0.17557395 3 -5.68476760 43.86280167 -26.92623622 -100.42216000 69.52324297 -55.18236337 @@ -3495,7 +3495,7 @@ U GTH-PADE-q32 GTH-LDA-q32 Np GTH-PADE-q15 GTH-LDA-q15 4 6 1 4 0.47500000 2 47.41752938 -4.29399238 - 4 + 4 SOC 0.47991958 3 -1.33870785 0.82365076 0.39509569 -0.42070538 -1.02013268 0.80970521 @@ -3515,7 +3515,7 @@ Np GTH-PADE-q15 GTH-LDA-q15 Np GTH-PADE-q33 GTH-LDA-q33 6 12 11 4 0.23750000 2 169.20405090 -9.99299996 - 4 + 4 SOC 0.17239002 3 -3.73727990 45.46966403 -28.59877410 -105.21699340 73.84171721 -58.61004604 @@ -3535,7 +3535,7 @@ Np GTH-PADE-q33 GTH-LDA-q33 Pu GTH-PADE-q16 GTH-LDA-q16 4 6 0 6 0.47000000 2 47.45124733 -3.54897313 - 4 + 4 SOC 0.46119535 3 -2.43825620 1.59744305 0.32958855 -1.52621429 -0.85099398 0.67545553 @@ -3555,7 +3555,7 @@ Pu GTH-PADE-q16 GTH-LDA-q16 Pu GTH-PADE-q34 GTH-LDA-q34 6 12 10 6 0.23500000 2 167.66884840 -9.86812047 - 4 + 4 SOC 0.17078391 3 -2.89871892 44.65085852 -28.40421993 -103.84347760 73.33938049 -58.21132863 @@ -3575,7 +3575,7 @@ Pu GTH-PADE-q34 GTH-LDA-q34 Am GTH-PADE-q17 GTH-LDA-q17 4 6 0 7 0.46500000 2 46.56622033 -3.48413796 - 4 + 4 SOC 0.46689541 3 -2.07710333 1.25814233 0.55899394 -0.71505106 -1.44331614 1.14559667 @@ -3595,7 +3595,7 @@ Am GTH-PADE-q17 GTH-LDA-q17 Am GTH-PADE-q35 GTH-LDA-q35 6 12 10 7 0.23250000 2 169.46800700 -10.16239620 - 4 + 4 SOC 0.16891292 3 -3.40823892 45.64615298 -28.88701863 -105.91366940 74.58596138 -59.20077153 @@ -3615,7 +3615,7 @@ Am GTH-PADE-q35 GTH-LDA-q35 Cm GTH-PADE-q18 GTH-LDA-q18 4 6 1 7 0.46000000 2 44.50621749 -2.77391345 - 4 + 4 SOC 0.45947256 3 -2.27933329 1.82258774 0.39023232 -1.71823775 -1.00757551 0.79973827 @@ -3635,7 +3635,7 @@ Cm GTH-PADE-q18 GTH-LDA-q18 Cm GTH-PADE-q36 GTH-LDA-q36 6 12 11 7 0.23000000 2 169.60848300 -9.75498899 - 4 + 4 SOC 0.16864495 3 -5.02261449 46.04247043 -28.59222091 -105.94582450 73.82479695 -58.59661600 @@ -3655,7 +3655,7 @@ Cm GTH-PADE-q36 GTH-LDA-q36 Bk GTH-PADE-q19 GTH-LDA-q19 4 6 0 9 0.45500000 2 44.89407939 -2.82482879 - 4 + 4 SOC 0.44714913 3 -2.44455590 2.21662721 0.27998161 -2.40626329 -0.72290942 0.57379156 @@ -3675,7 +3675,7 @@ Bk GTH-PADE-q19 GTH-LDA-q19 Bk GTH-PADE-q37 GTH-LDA-q37 6 12 10 9 0.22750000 2 169.60578390 -10.57061301 - 4 + 4 SOC 0.16676521 3 -2.25466711 43.75306294 -27.76419566 -101.64342900 71.68684495 -56.89966920 @@ -3695,7 +3695,7 @@ Bk GTH-PADE-q37 GTH-LDA-q37 Cf GTH-PADE-q20 GTH-LDA-q20 4 6 0 10 0.45000000 2 42.88887938 -2.10550607 - 4 + 4 SOC 0.45258320 3 -2.52472648 2.04323094 0.54105048 -1.75778113 -1.39698632 1.10882352 @@ -3715,7 +3715,7 @@ Cf GTH-PADE-q20 GTH-LDA-q20 Cf GTH-PADE-q38 GTH-LDA-q38 6 12 10 10 0.22500000 2 169.95376700 -9.58336306 - 4 + 4 SOC 0.16592450 3 -5.44316982 47.46136328 -29.39576092 -109.08456520 75.89952832 -60.24338297 @@ -3735,7 +3735,7 @@ Cf GTH-PADE-q38 GTH-LDA-q38 Es GTH-PADE-q21 GTH-LDA-q21 4 6 0 11 0.44500000 2 41.49567519 -1.72675445 - 4 + 4 SOC 0.45151576 3 -2.43020431 2.03406915 0.66895842 -1.53791103 -1.72724320 1.37095679 @@ -3755,7 +3755,7 @@ Es GTH-PADE-q21 GTH-LDA-q21 Es GTH-PADE-q39 GTH-LDA-q39 6 12 10 11 0.22250000 2 170.20612880 -9.35257848 - 4 + 4 SOC 0.16400235 3 -5.40750213 49.28522630 -30.61035278 -113.41469610 79.03559102 -62.73255557 @@ -3775,7 +3775,7 @@ Es GTH-PADE-q39 GTH-LDA-q39 Fm GTH-PADE-q22 GTH-LDA-q22 4 6 0 12 0.44000000 2 39.92429616 -1.33980993 - 4 + 4 SOC 0.45086869 3 -2.28670647 1.99627428 0.80856198 -1.26205286 -2.08769805 1.65705895 @@ -3795,7 +3795,7 @@ Fm GTH-PADE-q22 GTH-LDA-q22 Fm GTH-PADE-q40 GTH-LDA-q40 6 12 10 12 0.22000000 2 170.56726180 -9.24043151 - 4 + 4 SOC 0.16315902 3 -5.72742563 49.65646785 -30.71733564 -114.06797450 79.31181959 -62.95180520 @@ -3815,7 +3815,7 @@ Fm GTH-PADE-q40 GTH-LDA-q40 Md GTH-PADE-q23 GTH-LDA-q23 4 6 0 13 0.43500000 2 38.69487281 -1.16554631 - 4 + 4 SOC 0.44853959 3 -2.03615699 1.96254623 0.93286636 -1.01632904 -2.40865059 1.91180714 @@ -3835,7 +3835,7 @@ Md GTH-PADE-q23 GTH-LDA-q23 Md GTH-PADE-q41 GTH-LDA-q41 6 12 10 13 0.21750000 2 171.21975470 -8.96585330 - 4 + 4 SOC 0.16277624 3 -6.93805520 50.06791998 -30.43447080 -114.13907720 78.58146571 -62.37210478 @@ -3855,7 +3855,7 @@ Md GTH-PADE-q41 GTH-LDA-q41 No GTH-PADE-q24 GTH-LDA-q24 4 6 0 14 0.43000000 2 37.64993707 -0.71035344 - 4 + 4 SOC 0.44606523 3 -2.12290880 1.89514994 1.18588141 -0.51779180 -3.06193263 2.43033368 @@ -3875,7 +3875,7 @@ No GTH-PADE-q24 GTH-LDA-q24 No GTH-PADE-q42 GTH-LDA-q42 6 12 10 14 0.21500000 2 170.20112220 -8.36649541 - 4 + 4 SOC 0.16108022 3 -6.54768774 51.78832161 -31.74970248 -118.49933070 81.97737930 -65.06752763 @@ -3895,7 +3895,7 @@ No GTH-PADE-q42 GTH-LDA-q42 Lr GTH-PADE-q25 GTH-LDA-q25 4 7 0 14 0.42500000 2 36.50044813 -0.04513472 - 4 + 4 SOC 0.43925289 3 -2.40921806 2.25255734 1.27165892 -0.83968563 -3.28340920 2.60612526 @@ -3915,7 +3915,7 @@ Lr GTH-PADE-q25 GTH-LDA-q25 Lr GTH-PADE-q43 GTH-LDA-q43 6 13 10 14 0.21250000 2 169.88067920 -19.18433618 - 4 + 4 SOC 0.15822452 3 16.51790480 29.59009405 -23.64255937 -76.65527284 61.04482580 -48.45282837 @@ -3941,27 +3941,27 @@ Lr GTH-PADE-q43 GTH-LDA-q43 H GTH-PBE-q1 GTH-PBE 1 0.20000000 2 -4.17890044 0.72446331 - 0 + 0 SOC # He GTH-PBE-q2 GTH-PBE 2 0.20000000 2 -9.12214383 1.70270770 - 0 + 0 SOC # Li GTH-PBE-q3 GTH-PBE 3 0.40000000 4 -14.08115455 9.62621962 -1.78361605 0.08515207 - 0 + 0 SOC # Be GTH-PBE-q4 GTH-PBE 4 0.32500000 4 -24.06746684 17.27902186 -3.33910629 0.16554912 - 0 + 0 SOC # B GTH-PBE-q3 GTH-PBE 2 1 0.41899145 2 -5.85946171 0.90375643 - 2 + 2 SOC 0.37132046 1 6.29728018 0.36456308 1 0.00000000 0.00085498 @@ -3969,7 +3969,7 @@ B GTH-PBE-q3 GTH-PBE C GTH-PBE-q4 GTH-PBE 2 2 0.33847124 2 -8.80367398 1.33921085 - 2 + 2 SOC 0.30257575 1 9.62248665 0.29150694 1 0.00000000 0.00207319 @@ -3977,7 +3977,7 @@ C GTH-PBE-q4 GTH-PBE N GTH-PBE-q5 GTH-PBE 2 3 0.28379051 2 -12.41522559 1.86809592 - 2 + 2 SOC 0.25540500 1 13.63026257 0.24549453 1 0.00000000 0.00414750 @@ -3985,7 +3985,7 @@ N GTH-PBE-q5 GTH-PBE O GTH-PBE-q6 GTH-PBE 2 4 0.24455430 2 -16.66721480 2.48731132 - 2 + 2 SOC 0.22095592 1 18.33745811 0.21133247 1 0.00000000 0.00755927 @@ -3993,7 +3993,7 @@ O GTH-PBE-q6 GTH-PBE F GTH-PBE-q7 GTH-PBE 2 5 0.21492959 2 -21.57302836 3.19977615 - 2 + 2 SOC 0.19468402 1 23.74354045 0.18615608 1 0.00000000 0.01261401 @@ -4001,7 +4001,7 @@ F GTH-PBE-q7 GTH-PBE Ne GTH-PBE-q8 GTH-PBE 2 6 0.19000000 2 -27.12015973 4.36044962 - 2 + 2 SOC 0.17605938 2 28.17737082 0.83365601 -1.07624528 0.19547452 1 -0.23629360 @@ -4010,7 +4010,7 @@ Ne GTH-PBE-q8 GTH-PBE Na GTH-PBE-q1 1 0.71392610 1 -3.15164518 - 2 + 2 SOC 0.76012915 2 1.91260929 -0.16720348 0.21585877 0.88846911 1 0.50929900 @@ -4019,7 +4019,7 @@ Na GTH-PBE-q1 Na GTH-PBE-q9 GTH-PBE 3 6 0.23652322 2 0.29510499 -0.91388488 - 2 + 2 SOC 0.14356046 1 34.60149228 0.12993224 1 -14.27746168 0.05324287 @@ -4027,7 +4027,7 @@ Na GTH-PBE-q9 GTH-PBE Mg GTH-PBE-q10 GTH-PBE 4 6 0.19275787 2 -20.57539077 3.04016732 - 2 + 2 SOC 0.14140682 1 41.04729209 0.10293187 1 -9.98562566 0.10308305 @@ -4035,7 +4035,7 @@ Mg GTH-PBE-q10 GTH-PBE Mg GTH-PBE-q2 2 0.57696017 1 -2.69040744 - 2 + 2 SOC 0.59392350 2 3.50321099 -0.71677167 0.92534825 0.70715728 1 0.83115848 @@ -4044,7 +4044,7 @@ Mg GTH-PBE-q2 Al GTH-PBE-q3 GTH-PBE 2 1 0.45000000 1 -7.55476126 - 2 + 2 SOC 0.48743529 2 6.95993832 -1.88883584 2.43847659 0.56218949 2 1.86529857 0.00000000 @@ -4055,7 +4055,7 @@ Al GTH-PBE-q3 GTH-PBE Si GTH-PBE-q4 GTH-PBE 2 2 0.44000000 1 -6.26928833 - 2 + 2 SOC 0.43563383 2 8.95174150 -2.70627082 3.49378060 0.49794218 2 2.43127673 0.00000000 @@ -4066,7 +4066,7 @@ Si GTH-PBE-q4 GTH-PBE P GTH-PBE-q5 GTH-PBE 2 3 0.43000000 1 -5.87594327 - 2 + 2 SOC 0.39637742 2 11.00886207 -3.47035607 4.48021042 0.44829838 2 3.05606416 0.00000000 @@ -4077,7 +4077,7 @@ P GTH-PBE-q5 GTH-PBE S GTH-PBE-q6 GTH-PBE 2 4 0.42000000 1 -5.98626038 - 2 + 2 SOC 0.36482035 2 13.14354448 -4.24183045 5.47617957 0.40948048 2 3.70089057 0.00000000 @@ -4088,7 +4088,7 @@ S GTH-PBE-q6 GTH-PBE Cl GTH-PBE-q7 GTH-PBE 2 5 0.41000000 1 -6.39208181 - 2 + 2 SOC 0.33953864 2 15.21898983 -4.93452321 6.37044208 0.37847416 2 4.33877527 0.00000000 @@ -4099,7 +4099,7 @@ Cl GTH-PBE-q7 GTH-PBE Ar GTH-PBE-q8 GTH-PBE 2 6 0.40000000 1 -7.10000000 - 2 + 2 SOC 0.31881468 2 17.25203807 -5.58548836 7.21083447 0.35337019 2 4.97421551 0.00000000 @@ -4110,7 +4110,7 @@ Ar GTH-PBE-q8 GTH-PBE K GTH-PBE-q9 GTH-PBE 3 6 0.40000000 2 -3.36355184 -1.08652975 - 2 + 2 SOC 0.30531772 2 17.85062321 -5.62264870 7.25880826 0.31648432 2 7.33378021 -2.46094505 @@ -4121,7 +4121,7 @@ K GTH-PBE-q9 GTH-PBE Ca GTH-PBE-q10 GTH-PBE 4 6 0.39000000 2 -4.16707222 -1.58379781 - 3 + 3 SOC 0.28935572 2 20.53187635 -7.12978578 9.20451387 0.32788206 2 5.80560513 -0.42875336 @@ -4134,7 +4134,7 @@ Ca GTH-PBE-q10 GTH-PBE Sc GTH-PBE-q11 GTH-PBE 4 6 1 0.38500000 2 8.21490030 -0.55705910 - 3 + 3 SOC 0.36361108 2 2.64653339 3.02108393 -3.90020259 0.24389778 2 -2.63482265 7.99213715 @@ -4147,7 +4147,7 @@ Sc GTH-PBE-q11 GTH-PBE Ti GTH-PBE-q12 GTH-PBE 4 6 2 0.38000000 2 8.71144218 -0.70028677 - 3 + 3 SOC 0.33777078 2 2.57526386 3.69297065 -4.76760461 0.24253135 2 -4.63054123 8.87087502 @@ -4160,7 +4160,7 @@ Ti GTH-PBE-q12 GTH-PBE V GTH-PBE-q13 GTH-PBE 4 6 3 0.37500000 2 7.47470354 -0.37026363 - 3 + 3 SOC 0.32779544 2 1.94087762 4.72568824 -6.10083728 0.24476590 2 -5.97816705 9.35863915 @@ -4173,7 +4173,7 @@ V GTH-PBE-q13 GTH-PBE Cr GTH-PBE-q14 GTH-PBE 3 6 5 0.37000000 2 5.69965764 -0.69548599 - 3 + 3 SOC 0.31393442 2 2.86995474 4.97445648 -6.42199570 0.24086624 2 -4.47620867 7.33141440 @@ -4186,7 +4186,7 @@ Cr GTH-PBE-q14 GTH-PBE Mn GTH-PBE-q15 GTH-PBE 4 6 5 0.36500000 2 6.09304649 -0.44646948 - 3 + 3 SOC 0.29568592 2 1.88711984 6.35683658 -8.20664074 0.24561261 2 -6.57002452 7.98335983 @@ -4199,7 +4199,7 @@ Mn GTH-PBE-q15 GTH-PBE Fe GTH-PBE-q16 GTH-PBE 4 6 6 0.36000000 2 6.75678916 -0.22883251 - 3 + 3 SOC 0.27826303 2 0.62950570 7.91313242 -10.21581002 0.25138338 2 -7.93213293 7.69707888 @@ -4212,7 +4212,7 @@ Fe GTH-PBE-q16 GTH-PBE Co GTH-PBE-q17 GTH-PBE 4 6 7 0.35500000 2 4.82819736 0.36814301 - 3 + 3 SOC 0.27680076 2 -0.58449582 9.28629277 -11.98855242 0.26815783 2 -6.85195349 5.68013280 @@ -4225,7 +4225,7 @@ Co GTH-PBE-q17 GTH-PBE Ni GTH-PBE-q18 GTH-PBE 4 6 8 0.35000000 2 2.10216598 0.64848387 - 3 + 3 SOC 0.26129530 2 0.62265847 9.97022667 -12.87150729 0.22425346 2 -11.14270822 12.42956644 @@ -4238,7 +4238,7 @@ Ni GTH-PBE-q18 GTH-PBE Cu GTH-PBE-q11 GTH-PBE 1 0 10 0.53000000 0 - 3 + 3 SOC 0.43135505 3 9.69380507 -6.47016535 1.93595215 11.50177396 -4.99860696 3.96752127 @@ -4252,7 +4252,7 @@ Cu GTH-PBE-q11 GTH-PBE Cu GTH-PBE-q19 3 6 10 0.34500000 2 0.05196970 1.24904337 - 3 + 3 SOC 0.25002849 2 0.75019332 10.73582127 -13.85988567 0.22202454 2 -13.05959885 14.74763830 @@ -4265,7 +4265,7 @@ Cu GTH-PBE-q19 Zn GTH-PBE-q12 GTH-PBE 2 0 10 0.51000000 0 - 3 + 3 SOC 0.40031644 3 11.53004133 -8.79189815 3.14508644 16.46577518 -8.12057827 6.44550918 @@ -4279,7 +4279,7 @@ Zn GTH-PBE-q12 GTH-PBE Zn GTH-PBE-q20 4 6 10 0.34000000 2 0.55188462 1.24394356 - 3 + 3 SOC 0.24394890 2 -1.34762699 12.79313122 -16.51586139 0.23975357 2 -9.72145777 8.07114357 @@ -4292,7 +4292,7 @@ Zn GTH-PBE-q20 Ga GTH-PBE-q13 GTH-PBE 2 1 10 0.49000000 0 - 3 + 3 SOC 0.41677723 3 10.47568975 -4.92176814 0.87070559 7.77017809 -2.24815216 1.78441545 @@ -4306,7 +4306,7 @@ Ga GTH-PBE-q13 GTH-PBE Ga GTH-PBE-q3 2 1 0.56000000 0 - 3 + 3 SOC 0.56586645 3 2.21575051 1.03244793 -0.76062946 -2.57004845 1.96393682 -1.55882652 @@ -4320,7 +4320,7 @@ Ga GTH-PBE-q3 Ge GTH-PBE-q4 GTH-PBE 2 2 0.54000000 0 - 3 + 3 SOC 0.42186518 3 7.51024121 -0.58810836 -1.44797580 -1.59588819 3.73865744 -2.96746735 @@ -4334,7 +4334,7 @@ Ge GTH-PBE-q4 GTH-PBE As GTH-PBE-q5 GTH-PBE 2 3 0.52000000 0 - 3 + 3 SOC 0.45554957 3 5.52067327 0.03512220 -1.06108239 -1.77119320 2.73970295 -2.17457180 @@ -4348,7 +4348,7 @@ As GTH-PBE-q5 GTH-PBE Se GTH-PBE-q6 GTH-PBE 2 4 0.51000000 0 - 3 + 3 SOC 0.43246005 3 6.51810990 -0.22271639 -1.19612899 -1.65797833 3.08839178 -2.45133498 @@ -4362,7 +4362,7 @@ Se GTH-PBE-q6 GTH-PBE Br GTH-PBE-q7 GTH-PBE 2 5 0.50000000 0 - 3 + 3 SOC 0.43803892 3 6.07855632 0.33049817 -1.23838226 -2.44090020 3.19748924 -2.53792841 @@ -4376,7 +4376,7 @@ Br GTH-PBE-q7 GTH-PBE Kr GTH-PBE-q8 GTH-PBE 2 6 0.50000000 0 - 3 + 3 SOC 0.42165717 3 6.46530358 0.53866049 -1.50260118 -3.13938870 3.87969957 -3.07941607 @@ -4390,7 +4390,7 @@ Kr GTH-PBE-q8 GTH-PBE Rb GTH-PBE-q9 GTH-PBE 3 6 0.49000000 2 5.66908644 -0.81162703 - 3 + 3 SOC 0.28180292 2 21.39073240 -8.07866676 10.42951394 0.28570828 2 12.25634859 -12.19854075 @@ -4403,7 +4403,7 @@ Rb GTH-PBE-q9 GTH-PBE Sr GTH-PBE-q10 GTH-PBE 4 6 0.48000000 2 6.81095035 -1.19610979 - 3 + 3 SOC 0.27588581 2 21.28971943 -7.89903416 10.19760926 0.28174086 2 11.70905135 -10.96577673 @@ -4416,7 +4416,7 @@ Sr GTH-PBE-q10 GTH-PBE Y GTH-PBE-q11 GTH-PBE 4 6 1 0.47500000 2 12.16776904 -2.32855103 - 3 + 3 SOC 0.24674070 2 23.45027195 -8.32535748 10.74799029 0.29656397 2 5.97863401 -5.85234964 @@ -4431,7 +4431,7 @@ Y GTH-PBE-q11 GTH-PBE Zr GTH-PBE-q12 GTH-PBE 4 6 2 0.47000000 2 7.79605677 -1.89321030 - 3 + 3 SOC 0.25982885 2 23.38087417 -8.57193933 11.06632609 0.28896899 2 8.59276581 -5.37735808 @@ -4446,7 +4446,7 @@ Zr GTH-PBE-q12 GTH-PBE Nb GTH-PBE-q13 GTH-PBE 3 6 4 0.46000000 2 26.27526252 -4.57803146 - 3 + 3 SOC 0.35116942 2 -1.04371870 3.27790404 -4.23175592 0.40546040 2 -0.66246647 -0.90782868 @@ -4461,7 +4461,7 @@ Nb GTH-PBE-q13 GTH-PBE Mo GTH-PBE-q14 GTH-PBE 3 6 5 0.43000000 2 28.60936832 -4.72180336 - 3 + 3 SOC 0.34521579 2 0.14630305 2.76200500 -3.56573312 0.41688762 2 -0.19078495 -0.72874402 @@ -4476,7 +4476,7 @@ Mo GTH-PBE-q14 GTH-PBE Tc GTH-PBE-q15 GTH-PBE 3 6 6 0.43000000 2 27.30199947 -4.64715709 - 3 + 3 SOC 0.34617499 2 -0.37921852 3.34056578 -4.31265188 0.42346840 2 -0.24151639 -0.82215042 @@ -4491,7 +4491,7 @@ Tc GTH-PBE-q15 GTH-PBE Ru GTH-PBE-q16 GTH-PBE 3 6 7 0.43000000 2 26.83239104 -5.05049720 - 3 + 3 SOC 0.34135508 2 -0.55504091 3.71548964 -4.79667650 0.42827085 2 0.10677508 -1.27757181 @@ -4506,7 +4506,7 @@ Ru GTH-PBE-q16 GTH-PBE Ru GTH-PBE-q8 1 0 7 0.61211332 1 5.04489332 - 3 + 3 SOC 0.64215040 2 4.62556355 -1.80334903 2.32811359 0.67936654 2 3.23395238 -2.42101064 @@ -4521,7 +4521,7 @@ Ru GTH-PBE-q8 Rh GTH-PBE-q17 GTH-PBE 3 6 8 0.42000000 2 26.20679340 -4.93738335 - 3 + 3 SOC 0.34544622 2 -0.45248232 3.89280438 -5.02558885 0.37838014 2 -0.94111242 -0.00569931 @@ -4536,7 +4536,7 @@ Rh GTH-PBE-q17 GTH-PBE Rh GTH-PBE-q9 1 0 8 0.61900948 1 4.70454397 - 3 + 3 SOC 0.61332681 2 4.99320515 -1.92978191 2.49133773 0.69365000 2 2.53237506 -1.28086042 @@ -4551,7 +4551,7 @@ Rh GTH-PBE-q9 Pd GTH-PBE-q10 0 0 10 0.59600000 1 5.29987401 - 3 + 3 SOC 0.59194990 2 5.30819456 -2.06237933 2.66252027 0.66628526 2 2.73458446 -1.46697005 @@ -4566,7 +4566,7 @@ Pd GTH-PBE-q10 Pd GTH-PBE-q18 GTH-PBE 2 6 10 0.41000000 2 26.78365917 -4.93130594 - 3 + 3 SOC 0.33797077 2 -0.71872875 4.38486657 -5.66083840 0.41519591 2 -0.04624449 -1.07795233 @@ -4581,7 +4581,7 @@ Pd GTH-PBE-q18 GTH-PBE Ag GTH-PBE-q11 GTH-PBE 1 0 10 0.57000000 1 0.03341912 - 3 + 3 SOC 0.52704461 3 9.58204535 -5.27424043 0.99704725 8.43071259 -2.57436494 2.04333882 @@ -4597,7 +4597,7 @@ Ag GTH-PBE-q11 GTH-PBE Ag GTH-PBE-q19 3 6 10 0.40000000 2 24.53317558 -4.21395181 - 3 + 3 SOC 0.31760029 2 0.62551338 4.28490995 -5.53179495 0.41962178 2 -0.19050165 -0.61441835 @@ -4612,7 +4612,7 @@ Ag GTH-PBE-q19 Cd GTH-PBE-q12 GTH-PBE 2 0 10 0.55000000 1 3.63395858 - 3 + 3 SOC 0.49127900 3 10.11138228 -6.50695409 1.80457679 11.33558598 -4.65939724 3.69828191 @@ -4628,7 +4628,7 @@ Cd GTH-PBE-q12 GTH-PBE In GTH-PBE-q13 GTH-PBE 2 1 10 0.53000000 1 3.32478546 - 3 + 3 SOC 0.47949521 3 11.11716024 -6.57350729 1.50686327 10.93727471 -3.89070422 3.08815074 @@ -4644,7 +4644,7 @@ In GTH-PBE-q13 GTH-PBE In GTH-PBE-q3 2 1 0.61000000 1 5.08622849 - 3 + 3 SOC 0.68888318 3 0.56228376 0.99900413 -0.48093816 -2.07195476 1.24177699 -0.98562993 @@ -4658,7 +4658,7 @@ In GTH-PBE-q3 Sn GTH-PBE-q4 GTH-PBE 2 2 0.60500000 1 6.26678230 - 3 + 3 SOC 0.56643732 3 1.57118124 1.47004118 -1.17857669 -3.81477013 3.04307193 -2.41536347 @@ -4672,7 +4672,7 @@ Sn GTH-PBE-q4 GTH-PBE Sb GTH-PBE-q5 GTH-PBE 2 3 0.59000000 1 7.92852084 - 3 + 3 SOC 0.55613636 3 1.43047790 1.26142599 -0.92323353 -3.13013340 2.38377872 -1.89206570 @@ -4686,7 +4686,7 @@ Sb GTH-PBE-q5 GTH-PBE Te GTH-PBE-q6 GTH-PBE 2 4 0.57500000 1 8.71364868 - 3 + 3 SOC 0.57492240 3 1.40181273 0.97877992 -0.48630602 -2.05457624 1.25563675 -0.99663078 @@ -4700,7 +4700,7 @@ Te GTH-PBE-q6 GTH-PBE I GTH-PBE-q7 GTH-PBE 2 5 0.56000000 1 8.20710157 - 3 + 3 SOC 0.53192813 3 2.30814581 1.00390933 -0.95915606 -2.85610882 2.47653030 -1.96568498 @@ -4714,7 +4714,7 @@ I GTH-PBE-q7 GTH-PBE Xe GTH-PBE-q8 GTH-PBE 2 6 0.56000000 1 8.03636262 - 3 + 3 SOC 0.53049420 3 2.23202148 1.20035836 -0.99849824 -3.17371348 2.57811136 -2.04631245 @@ -4728,7 +4728,7 @@ Xe GTH-PBE-q8 GTH-PBE Cs GTH-PBE-q9 GTH-PBE 3 6 0.54000000 2 33.31331676 -2.92121670 - 4 + 4 SOC 0.46189568 2 -3.32292700 2.45565338 -3.17023488 0.36635860 3 -4.95076405 0.84038977 0.00000000 @@ -4745,7 +4745,7 @@ Cs GTH-PBE-q9 GTH-PBE Ba GTH-PBE-q10 GTH-PBE 4 6 0.54000000 2 24.52678070 -2.46867001 - 4 + 4 SOC 0.49206839 2 0.09515093 1.16931840 -1.50958357 0.39148930 3 0.80018261 -1.61683907 0.00000000 @@ -4762,7 +4762,7 @@ Ba GTH-PBE-q10 GTH-PBE La GTH-PBE-q11 GTH-PBE 4 6 1 0.53500000 2 20.68980469 -1.70327035 - 4 + 4 SOC 0.56144723 2 -0.02823977 1.07859821 -1.39246430 0.47517309 3 0.26802268 0.67328503 0.00000000 @@ -4779,7 +4779,7 @@ La GTH-PBE-q11 GTH-PBE Ce GTH-PBE-q12 GTH-PBE 4 6 1 1 0.52480035 2 18.46313266 -0.35928475 - 4 + 4 SOC 0.52899318 2 -0.46945550 1.68519941 -2.17558308 0.47758674 3 -0.85915259 1.49893178 0.00000000 @@ -4796,7 +4796,7 @@ Ce GTH-PBE-q12 GTH-PBE Ce GTH-PBE-q30 6 12 11 1 0.20000000 2 148.23700910 3.91725495 - 4 + 4 SOC 0.24060899 2 2.21770923 4.21351645 -5.43962635 0.16613857 3 -4.53697472 11.78843522 0.01475880 @@ -4813,7 +4813,7 @@ Ce GTH-PBE-q30 Pr GTH-PBE-q13 GTH-PBE 4 6 0 3 0.53188976 2 16.83551414 -0.43235649 - 4 + 4 SOC 0.52415103 2 -0.50975406 1.84037783 -2.37591756 0.48546735 3 -0.98189616 1.60445908 0.00000000 @@ -4830,7 +4830,7 @@ Pr GTH-PBE-q13 GTH-PBE Nd GTH-PBE-q14 GTH-PBE 4 6 0 4 0.52991298 2 17.80646346 -0.32095543 - 4 + 4 SOC 0.50114025 2 -1.36443892 2.46474917 -3.18197749 0.50039105 3 -1.55942619 1.53939247 0.00000000 @@ -4847,7 +4847,7 @@ Nd GTH-PBE-q14 GTH-PBE Pm GTH-PBE-q15 GTH-PBE 4 6 0 5 0.52793919 2 17.84482075 -0.36133182 - 4 + 4 SOC 0.48944396 2 -1.72725500 2.81006693 -3.62778081 0.49132954 3 -1.87193192 1.65260118 0.00000000 @@ -4864,7 +4864,7 @@ Pm GTH-PBE-q15 GTH-PBE Sm GTH-PBE-q16 GTH-PBE 4 6 0 6 0.52466086 2 16.51148828 -0.24504217 - 4 + 4 SOC 0.48687809 2 -1.59045606 2.90667135 -3.75249657 0.49648709 3 -1.75047341 1.54491665 0.00000000 @@ -4881,7 +4881,7 @@ Sm GTH-PBE-q16 GTH-PBE Eu GTH-PBE-q17 GTH-PBE 4 6 0 7 0.52072219 2 17.93467530 -0.57606530 - 4 + 4 SOC 0.46955990 2 -2.07710390 3.25447577 -4.20151015 0.46644592 3 -2.34175427 2.29907112 0.00000000 @@ -4898,7 +4898,7 @@ Eu GTH-PBE-q17 GTH-PBE Gd GTH-PBE-q18 GTH-PBE 4 6 1 7 0.52126799 2 18.10313196 -0.51440770 - 4 + 4 SOC 0.45805877 2 -2.87481761 3.91661136 -5.05632353 0.46124964 3 -3.05406750 2.55197375 0.00000000 @@ -4915,7 +4915,7 @@ Gd GTH-PBE-q18 GTH-PBE Tb GTH-PBE-q19 GTH-PBE 4 6 0 9 0.51588228 2 17.15783725 -0.66955170 - 4 + 4 SOC 0.45376626 2 -2.42821095 3.74357813 -4.83293859 0.45360450 3 -2.68351507 2.30311187 0.00000000 @@ -4932,7 +4932,7 @@ Tb GTH-PBE-q19 GTH-PBE Dy GTH-PBE-q20 GTH-PBE 4 6 0 10 0.51029687 2 17.67093508 -0.86787770 - 4 + 4 SOC 0.44212348 2 -2.71573384 4.01788426 -5.18706627 0.45017230 3 -2.77347535 2.20115245 0.00000000 @@ -4949,7 +4949,7 @@ Dy GTH-PBE-q20 GTH-PBE Ho GTH-PBE-q21 GTH-PBE 4 6 0 11 0.51034519 2 17.00694728 -1.14166376 - 4 + 4 SOC 0.43408065 2 -2.64595349 4.10374692 -5.29791449 0.43159817 3 -3.06100899 2.73161511 0.00000000 @@ -4966,7 +4966,7 @@ Ho GTH-PBE-q21 GTH-PBE Er GTH-PBE-q22 GTH-PBE 4 6 0 12 0.50173422 2 17.22416099 -1.23324605 - 4 + 4 SOC 0.42576787 2 -2.61580658 4.19913757 -5.42106329 0.41793960 3 -3.15341814 3.17618553 0.00000000 @@ -4983,7 +4983,7 @@ Er GTH-PBE-q22 GTH-PBE Tm GTH-PBE-q23 GTH-PBE 4 6 0 13 0.50234443 2 17.68675860 -1.59907075 - 4 + 4 SOC 0.41312714 2 -3.20033933 4.64501695 -5.99669110 0.41759033 3 -3.17289513 2.80513657 0.00000000 @@ -5000,7 +5000,7 @@ Tm GTH-PBE-q23 GTH-PBE Yb GTH-PBE-q24 GTH-PBE 4 6 0 14 0.49808783 2 17.08328394 -1.56295270 - 4 + 4 SOC 0.40553079 2 -3.55061134 5.03314458 -6.49776171 0.42489671 3 -3.13538311 2.14082491 0.00000000 @@ -5017,7 +5017,7 @@ Yb GTH-PBE-q24 GTH-PBE Lu GTH-PBE-q25 GTH-PBE 4 6 1 14 0.49611621 2 18.63208417 -1.51663710 - 4 + 4 SOC 0.39319895 2 -5.65573977 6.47885270 -8.36416287 0.41028936 3 -4.66078088 2.84645630 0.00000000 @@ -5034,7 +5034,7 @@ Lu GTH-PBE-q25 GTH-PBE Hf GTH-PBE-q12 GTH-PBE 4 6 2 0.56000000 2 15.52236567 -2.43356678 - 3 + 3 SOC 0.31182849 3 -10.91013059 27.37264587 -14.96156977 -59.67292892 38.63060703 -30.66209376 @@ -5052,7 +5052,7 @@ Hf GTH-PBE-q12 GTH-PBE Ta GTH-PBE-q13 GTH-PBE 4 6 3 0.55000000 2 13.38520167 -2.25392008 - 3 + 3 SOC 0.40088312 3 -4.43670899 4.17648934 1.87560787 -2.34114813 -4.84279868 3.84385229 @@ -5070,7 +5070,7 @@ Ta GTH-PBE-q13 GTH-PBE Ta GTH-PBE-q5 2 0 3 0.74400000 1 9.83934257 - 3 + 3 SOC 0.45239666 2 6.12338066 -2.16890335 2.80004218 0.75164390 2 1.64970103 -2.51481038 @@ -5085,7 +5085,7 @@ Ta GTH-PBE-q5 W GTH-PBE-q14 GTH-PBE 4 6 4 0.54000000 2 13.41481123 -2.21345603 - 3 + 3 SOC 0.39702790 3 -4.14121089 3.83542346 2.23317927 -1.31924404 -5.76604408 4.57665561 @@ -5103,7 +5103,7 @@ W GTH-PBE-q14 GTH-PBE W GTH-PBE-q6 2 0 4 0.71900000 1 10.69989013 - 3 + 3 SOC 0.46755372 2 5.80350289 -2.07063257 2.67317516 0.72666463 2 1.78871915 -2.55415819 @@ -5118,7 +5118,7 @@ W GTH-PBE-q6 Re GTH-PBE-q15 GTH-PBE 4 6 5 0.53000000 2 13.46263143 -2.23492240 - 3 + 3 SOC 0.39380077 3 -3.71748055 3.15477903 2.85593500 0.57237640 -7.37399245 5.85292506 @@ -5136,7 +5136,7 @@ Re GTH-PBE-q15 GTH-PBE Re GTH-PBE-q7 2 0 5 0.69300000 1 11.96194160 - 3 + 3 SOC 0.46331539 2 6.08700876 -2.19137969 2.82905901 0.70964824 2 1.81506156 -2.35412193 @@ -5151,7 +5151,7 @@ Re GTH-PBE-q7 Os GTH-PBE-q16 GTH-PBE 4 6 6 0.52000000 2 13.46303008 -2.24116983 - 3 + 3 SOC 0.39012207 3 -3.27416829 2.36003137 3.61101851 2.82653464 -9.32360969 7.40038577 @@ -5169,7 +5169,7 @@ Os GTH-PBE-q16 GTH-PBE Os GTH-PBE-q8 2 0 6 0.66700000 1 13.07904899 - 3 + 3 SOC 0.49576015 2 4.35033878 -1.49680274 1.93236403 0.70116140 2 1.81669550 -1.99815917 @@ -5184,7 +5184,7 @@ Os GTH-PBE-q8 Ir GTH-PBE-q17 GTH-PBE 4 6 7 0.51000000 2 13.41080576 -2.34194822 - 3 + 3 SOC 0.38726411 3 -2.51628491 1.05519006 4.67505628 6.24173509 -12.07094340 9.58101430 @@ -5202,7 +5202,7 @@ Ir GTH-PBE-q17 GTH-PBE Ir GTH-PBE-q9 2 0 7 0.64100000 1 14.58181397 - 3 + 3 SOC 0.51010474 2 3.71524999 -1.26263745 1.63005794 0.68489160 2 1.91910152 -1.89619458 @@ -5217,7 +5217,7 @@ Ir GTH-PBE-q9 Pt GTH-PBE-q10 1 0 9 0.61600000 1 11.31363525 - 3 + 3 SOC 0.55090426 2 4.73349110 -1.78459401 2.30390096 0.67413781 2 2.53479850 -1.77806555 @@ -5232,7 +5232,7 @@ Pt GTH-PBE-q10 Pt GTH-PBE-q18 GTH-PBE 3 6 9 0.50000000 2 8.81432324 -0.29250943 - 3 + 3 SOC 0.29800221 3 -5.96838498 24.21289966 -13.78967932 -53.68763413 35.60479890 -28.26043301 @@ -5250,7 +5250,7 @@ Pt GTH-PBE-q18 GTH-PBE Au GTH-PBE-q11 GTH-PBE 1 0 10 0.59000000 1 10.51717881 - 3 + 3 SOC 0.54384733 2 5.78681103 -2.25067966 2.90561495 0.60917298 2 4.28404873 -4.07128520 @@ -5265,7 +5265,7 @@ Au GTH-PBE-q11 GTH-PBE Au GTH-PBE-q19 3 6 10 0.49000000 1 8.36945885 - 3 + 3 SOC 0.29008402 3 -5.98869002 26.10502137 -15.17621948 -58.38556050 39.18483021 -31.10199477 @@ -5283,7 +5283,7 @@ Au GTH-PBE-q19 Hg GTH-PBE-q12 GTH-PBE 2 0 10 0.57000000 1 8.46784734 - 3 + 3 SOC 0.52978669 2 7.37124306 -2.96994403 3.83418126 0.63516596 3 3.55116141 -1.72290935 0.00000000 @@ -5300,7 +5300,7 @@ Hg GTH-PBE-q12 GTH-PBE Tl GTH-PBE-q13 GTH-PBE 2 1 10 0.55000000 1 12.29058515 - 3 + 3 SOC 0.51280306 2 7.19017017 -2.86301073 3.69613096 0.57711505 3 4.76094580 -3.67332496 0.00000000 @@ -5317,7 +5317,7 @@ Tl GTH-PBE-q13 GTH-PBE Tl GTH-PBE-q3 2 1 0.63000000 1 1.45272083 - 3 + 3 SOC 0.78076788 3 0.37973043 1.20912802 -0.45856792 -2.30683834 1.18401727 -0.93978457 @@ -5331,7 +5331,7 @@ Tl GTH-PBE-q3 Pb GTH-PBE-q14 2 2 10 0.53000000 1 12.57214281 - 3 + 3 SOC 0.49554891 2 8.42980665 -3.44005610 4.44109332 0.56934785 3 4.98150638 -2.89639920 0.00000000 @@ -5348,7 +5348,7 @@ Pb GTH-PBE-q14 Pb GTH-PBE-q4 GTH-PBE 2 2 0.61750000 1 4.67238428 - 3 + 3 SOC 0.62235881 3 0.87991768 2.08114784 -1.43125710 -5.01469016 3.69548994 -2.93320421 @@ -5362,7 +5362,7 @@ Pb GTH-PBE-q4 GTH-PBE Bi GTH-PBE-q15 2 3 10 0.51000000 1 13.39622231 - 3 + 3 SOC 0.48120446 2 9.54548100 -3.94511418 5.09312050 0.54894636 3 5.63359371 -3.17713769 0.00000000 @@ -5379,7 +5379,7 @@ Bi GTH-PBE-q15 Bi GTH-PBE-q5 GTH-PBE 2 3 0.60500000 1 7.94575692 - 3 + 3 SOC 0.58223216 3 0.64373527 2.24761617 -1.44060063 -5.24479711 3.71961484 -2.95235275 @@ -5393,7 +5393,7 @@ Bi GTH-PBE-q5 GTH-PBE Po GTH-PBE-q6 GTH-PBE 2 4 0.59250000 1 8.13432566 - 3 + 3 SOC 0.80422357 3 0.32633408 0.10539986 0.52809414 0.72287456 -1.36353322 1.08227094 @@ -5407,7 +5407,7 @@ Po GTH-PBE-q6 GTH-PBE At GTH-PBE-q7 GTH-PBE 2 5 0.58000000 1 14.21716853 - 3 + 3 SOC 0.66580683 3 -0.37891203 0.66112626 0.27884944 -0.39996168 -0.71998616 0.57147130 @@ -5421,7 +5421,7 @@ At GTH-PBE-q7 GTH-PBE Rn GTH-PBE-q8 GTH-PBE 2 6 0.57000000 1 16.20061781 - 3 + 3 SOC 0.63480802 3 -0.58199405 0.80312797 0.29738605 -0.55313531 -0.76784748 0.60946004 @@ -5435,7 +5435,7 @@ Rn GTH-PBE-q8 GTH-PBE Ac GTH-PBE-q11 4 6 1 0.49000000 2 50.86278137 -5.56775618 - 4 + 4 SOC 0.44384106 3 -0.55259847 0.36562397 0.25928729 -0.05028771 -0.66947689 0.53138081 @@ -5455,7 +5455,7 @@ Ac GTH-PBE-q11 Ac GTH-PBE-q29 6 12 11 0.24500000 2 169.29361550 -8.10434686 - 4 + 4 SOC 0.18169972 3 -5.60439736 37.18754496 -22.25653646 -84.20917336 57.46613003 -45.61232666 @@ -5475,7 +5475,7 @@ Ac GTH-PBE-q29 Th GTH-PBE-q12 4 6 2 0.49000000 2 49.55786674 -4.67207708 - 4 + 4 SOC 0.47719227 3 -1.54609024 0.60552239 0.52950749 0.07951795 -1.36718245 1.08516743 @@ -5495,7 +5495,7 @@ Th GTH-PBE-q12 Th GTH-PBE-q30 6 12 12 0.24500000 2 150.17650670 -10.79015291 - 4 + 4 SOC 0.18436526 3 6.60182674 24.82667391 -17.66431486 -60.78210847 45.60906486 -36.20107295 @@ -5515,7 +5515,7 @@ Th GTH-PBE-q30 Pa GTH-PBE-q13 4 6 1 2 0.48500000 2 49.77782695 -4.30053945 - 4 + 4 SOC 0.44874423 3 -2.43863000 1.74395212 0.07202510 -2.13428368 -0.18596800 0.14760752 @@ -5535,7 +5535,7 @@ Pa GTH-PBE-q13 Pa GTH-PBE-q31 6 12 11 2 0.24250000 2 150.19882800 -11.12938771 - 4 + 4 SOC 0.18605205 3 5.07903486 22.40141671 -15.44204321 -54.03658977 39.87118412 -31.64677130 @@ -5555,7 +5555,7 @@ Pa GTH-PBE-q31 U GTH-PBE-q14 4 6 1 3 0.48000000 2 48.87354675 -4.57722931 - 4 + 4 SOC 0.51499893 3 -0.73990759 -1.07065191 1.73529671 4.20466597 -4.48051683 3.55629998 @@ -5575,7 +5575,7 @@ U GTH-PBE-q14 U GTH-PBE-q14_old 4 6 1 3 0.48000000 2 48.86182633 -4.59713581 - 4 + 4 SOC 0.51405537 3 -0.65017014 -1.15225083 1.84763553 4.49272884 -4.77057442 3.78652606 @@ -5595,7 +5595,7 @@ U GTH-PBE-q14_old U GTH-PBE-q32 6 12 11 3 0.24000000 2 151.02187550 -12.05891406 - 4 + 4 SOC 0.18451083 3 6.45135424 21.38433629 -15.12658774 -52.21045623 39.05668160 -31.00027996 @@ -5615,7 +5615,7 @@ U GTH-PBE-q32 Np GTH-PBE-q15 4 6 1 4 0.47500000 2 47.17711220 -4.09308134 - 4 + 4 SOC 0.48369207 3 -1.30014321 0.61954051 0.64637991 0.25151365 -1.66894576 1.32468463 @@ -5635,7 +5635,7 @@ Np GTH-PBE-q15 Np GTH-PBE-q33 6 12 11 4 0.23750000 2 151.39125680 -12.82282941 - 4 + 4 SOC 0.18401127 3 7.33369457 20.33167549 -14.63754866 -50.05605486 37.79398812 -29.99804809 @@ -5655,7 +5655,7 @@ Np GTH-PBE-q33 Pu GTH-PBE-q16 4 6 0 6 0.47000000 2 47.05386065 -3.39784374 - 4 + 4 SOC 0.46598786 3 -2.27131898 1.35504929 0.56822623 -0.82514108 -1.46715381 1.16451723 @@ -5675,7 +5675,7 @@ Pu GTH-PBE-q16 Pu GTH-PBE-q34 6 12 10 6 0.23500000 2 151.95017040 -12.95192448 - 4 + 4 SOC 0.17966939 3 8.83843700 21.41647102 -15.79253765 -53.33510961 40.77615688 -32.36507116 @@ -5695,7 +5695,7 @@ Pu GTH-PBE-q34 Am GTH-PBE-q17 4 6 0 7 0.46500000 2 46.44887653 -3.30689271 - 4 + 4 SOC 0.46243064 3 -2.19968854 1.43425237 0.56205899 -0.93742284 -1.45123007 1.15187816 @@ -5715,7 +5715,7 @@ Am GTH-PBE-q17 Am GTH-PBE-q35 6 12 10 7 0.23250000 2 153.36102340 -13.56557120 - 4 + 4 SOC 0.18042891 3 8.20318779 20.67276239 -15.00963605 -51.10159635 38.75471363 -30.76060032 @@ -5735,7 +5735,7 @@ Am GTH-PBE-q35 Cm GTH-PBE-q18 4 6 1 7 0.46000000 2 44.45830128 -2.71887795 - 4 + 4 SOC 0.46326460 3 -2.16436562 1.49184357 0.65470856 -0.86107822 -1.69045023 1.34175327 @@ -5755,7 +5755,7 @@ Cm GTH-PBE-q18 Cm GTH-PBE-q36 6 12 11 7 0.23000000 2 153.86693490 -14.51781101 - 4 + 4 SOC 0.17988987 3 9.56685306 20.12883276 -15.08850068 -50.52765955 38.95834123 -30.92222472 @@ -5775,7 +5775,7 @@ Cm GTH-PBE-q36 Bk GTH-PBE-q19 4 6 0 9 0.45500000 2 44.64186925 -2.69685384 - 4 + 4 SOC 0.45375340 3 -2.34328551 1.81248829 0.54181679 -1.45864725 -1.39896494 1.11039400 @@ -5795,7 +5795,7 @@ Bk GTH-PBE-q19 Bk GTH-PBE-q37 6 12 10 9 0.22750000 2 157.20358530 -15.01495194 - 4 + 4 SOC 0.17418124 3 10.89717621 22.11164905 -16.80972407 -55.88703442 43.40252091 -34.44968298 @@ -5815,7 +5815,7 @@ Bk GTH-PBE-q37 Cf GTH-PBE-q20 4 6 0 10 0.45000000 2 42.65705689 -1.99079140 - 4 + 4 SOC 0.45169482 3 -2.49855036 2.04787296 0.58883859 -1.68604659 -1.52037469 1.20676000 @@ -5835,7 +5835,7 @@ Cf GTH-PBE-q20 Cf GTH-PBE-q38 6 12 10 10 0.22500000 2 160.33879830 -16.13294644 - 4 + 4 SOC 0.17230981 3 11.50123620 21.48503767 -16.44505300 -54.48494507 42.46094427 -33.70232969 @@ -5855,7 +5855,7 @@ Cf GTH-PBE-q38 Es GTH-PBE-q21 4 6 0 11 0.44500000 2 41.36910069 -1.61553886 - 4 + 4 SOC 0.44921419 3 -2.46227013 2.14705560 0.63813182 -1.73391539 -1.64764927 1.30778106 @@ -5875,7 +5875,7 @@ Es GTH-PBE-q21 Es GTH-PBE-q39 6 12 10 11 0.22250000 2 161.00235540 -16.65689444 - 4 + 4 SOC 0.16861568 3 13.86620129 22.35885774 -17.79750045 -57.81279786 45.95294855 -36.47402216 @@ -5895,7 +5895,7 @@ Es GTH-PBE-q39 Fm GTH-PBE-q22 4 6 0 12 0.44000000 2 39.77442009 -1.22954559 - 4 + 4 SOC 0.45062121 3 -2.25056366 1.91752152 0.91244626 -0.99141569 -2.35592611 1.86995838 @@ -5915,7 +5915,7 @@ Fm GTH-PBE-q22 Fm GTH-PBE-q40 6 12 10 12 0.22000000 2 163.79147600 -17.49470258 - 4 + 4 SOC 0.16722316 3 14.00235465 22.69632840 -18.01552322 -58.60308468 46.51588094 -36.92083590 @@ -5935,7 +5935,7 @@ Fm GTH-PBE-q40 Md GTH-PBE-q23 4 6 0 13 0.43500000 2 38.62992726 -1.08247653 - 4 + 4 SOC 0.44976970 3 -2.00304598 1.79624795 1.05832457 -0.59758109 -2.73258229 2.16891995 @@ -5955,7 +5955,7 @@ Md GTH-PBE-q23 Md GTH-PBE-q41 6 12 10 13 0.21750000 2 164.84178560 -17.72713303 - 4 + 4 SOC 0.16451875 3 15.18118318 24.04917018 -19.32054140 -62.47220814 49.88542339 -39.59532730 @@ -5975,7 +5975,7 @@ Md GTH-PBE-q41 No GTH-PBE-q24 4 6 0 14 0.43000000 2 37.58090142 -0.67005129 - 4 + 4 SOC 0.44556594 3 -2.06739131 1.85889273 1.22826091 -0.40205367 -3.17135603 2.51718581 @@ -5995,7 +5995,7 @@ No GTH-PBE-q24 No GTH-PBE-q42 6 12 10 14 0.21500000 2 164.49178550 -17.49236577 - 4 + 4 SOC 0.16501453 3 13.99527229 25.39710570 -19.88371932 -65.12839436 51.33954253 -40.74949858 @@ -6015,7 +6015,7 @@ No GTH-PBE-q42 Lr GTH-PBE-q25 4 7 0 14 0.42500000 2 36.54066192 -0.00767878 - 4 + 4 SOC 0.43955777 3 -2.32658221 2.05020483 1.43364824 -0.31497401 -3.70166384 2.93810459 @@ -6035,7 +6035,7 @@ Lr GTH-PBE-q25 Lr GTH-PBE-q43 6 13 10 14 0.21250000 2 170.63112790 -19.14775592 - 4 + 4 SOC 0.15729110 3 16.72930484 29.90547543 -23.91335183 -77.50287243 61.74400893 -49.00778777 @@ -6061,7 +6061,7 @@ Lr GTH-PBE-q43 B GTH-PBESol-q3 GTH-PBESol 2 1 0.42188166 2 -5.99194495 0.94658199 - 2 + 2 SOC 0.37186069 1 6.29208376 0.36287582 1 0.00000000 0.00086825 @@ -6075,12 +6075,12 @@ B GTH-PBESol-q3 GTH-PBESol H GTH-OLYP-q1 GTH-OLYP 1 0.20000000 2 -4.16025705 0.71696182 - 0 + 0 SOC # B GTH-OLYP-q3 2 1 0.40824397 2 -5.84551716 0.92100194 - 2 + 2 SOC 0.37035120 1 6.31003106 0.35773831 1 0.00000000 0.00090143 @@ -6088,7 +6088,7 @@ B GTH-OLYP-q3 C GTH-OLYP-q4 2 2 0.33266812 2 -8.65195820 1.32052627 - 2 + 2 SOC 0.30204607 1 9.62061855 0.29182215 1 0.00000000 0.00206435 @@ -6096,7 +6096,7 @@ C GTH-OLYP-q4 N GTH-OLYP-q5 2 3 0.28091145 2 -12.16718730 1.82099926 - 2 + 2 SOC 0.25510834 1 13.61560292 0.24679335 1 0.00000000 0.00408137 @@ -6104,7 +6104,7 @@ N GTH-OLYP-q5 O GTH-OLYP-q6 GTH-OLYP 2 4 0.24340006 2 -16.34721549 2.41772603 - 2 + 2 SOC 0.22079018 1 18.31443918 0.22008988 1 0.00000000 0.00674268 @@ -6112,7 +6112,7 @@ O GTH-OLYP-q6 GTH-OLYP F GTH-OLYP-q7 2 5 0.21382039 2 -21.28598900 3.12167577 - 2 + 2 SOC 0.19453412 1 23.73308173 0.16302766 1 0.00000000 0.01894060 @@ -6120,7 +6120,7 @@ F GTH-OLYP-q7 P GTH-OLYP-q5 2 3 0.43000000 1 -4.69763642 - 2 + 2 SOC 0.39666347 2 10.63544240 -3.29388139 4.25238258 0.44942590 2 2.88712442 0.00000000 @@ -6131,7 +6131,7 @@ P GTH-OLYP-q5 S GTH-OLYP-q6 2 4 0.42000000 1 -5.70095751 - 2 + 2 SOC 0.36360282 2 13.23499116 -4.28266416 5.52889566 0.40854250 2 3.70359686 0.00000000 @@ -6142,7 +6142,7 @@ S GTH-OLYP-q6 Cl GTH-OLYP-q7 2 5 0.41000000 1 -6.18936120 - 2 + 2 SOC 0.33820768 2 15.35745265 -4.99108675 6.44346529 0.37732312 2 4.35487695 0.00000000 diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index cfc4be243a..8e6b9f6d55 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -1180,7 +1180,6 @@ list( subsys/cp_subsys_types.F subsys/damping_dipole_types.F subsys/external_potential_types.F - subsys/external_potential_soc_parameters.F subsys/force_field_kind_types.F subsys/molecule_kind_list_types.F subsys/molecule_kind_types.F diff --git a/src/core_ppnl.F b/src/core_ppnl.F index b7679b48f5..aa9247a53c 100644 --- a/src/core_ppnl.F +++ b/src/core_ppnl.F @@ -119,7 +119,7 @@ CONTAINS INTEGER, DIMENSION(:), POINTER :: la_max, la_min, npgfa, nprj_ppnl, & nsgf_seta INTEGER, DIMENSION(:, :), POINTER :: first_sgfa - LOGICAL :: do_dR, do_soc, dogth, dokp, found, & + LOGICAL :: do_dR, do_gth, do_kp, do_soc, found, & ppnl_present LOGICAL, DIMENSION(0:9) :: is_nonlocal REAL(KIND=dp) :: dac, f0, ppnl_radius @@ -171,9 +171,9 @@ CONTAINS nkind = SIZE(atomic_kind_set) natom = SIZE(particle_set) - dokp = (nimages > 1) + do_kp = (nimages > 1) - IF (dokp) THEN + IF (do_kp) THEN CPASSERT(PRESENT(cell_to_index) .AND. ASSOCIATED(cell_to_index)) END IF @@ -204,14 +204,14 @@ CONTAINS ldsab = MAX(maxco, ncoset(maxlppnl), maxsgf, maxppnl) ldai = ncoset(maxl + nder + 1) - !sap_int needs to be shared as multiple threads need to access this + ! sap_int needs to be shared as multiple threads need to access this ALLOCATE (sap_int(nkind*nkind)) DO i = 1, nkind*nkind NULLIFY (sap_int(i)%alist, sap_int(i)%asort, sap_int(i)%aindex) sap_int(i)%nalist = 0 END DO - !set up direct access to basis and potential + ! Set up direct access to basis and potential ALLOCATE (basis_set(nkind), gpotential(nkind), spotential(nkind)) DO ikind = 1, nkind CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, basis_type=basis_type) @@ -225,12 +225,15 @@ CONTAINS NULLIFY (spotential(ikind)%sgp_potential) IF (ASSOCIATED(gth_potential)) THEN gpotential(ikind)%gth_potential => gth_potential + IF (do_soc .AND. (.NOT. gth_potential%soc)) THEN + CPWARN("Spin-orbit coupling selected, but GTH potential without SOC parameters provided") + END IF ELSE IF (ASSOCIATED(sgp_potential)) THEN spotential(ikind)%sgp_potential => sgp_potential END IF END DO - !allocate sap int + ! Allocate sap int DO slot = 1, sap_ppnl(1)%nl_size ikind = sap_ppnl(1)%nlist_task(slot)%ikind @@ -266,7 +269,7 @@ CONTAINS END IF END DO - !calculate the overlap integrals + ! Calculate the overlap integrals !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP SHARED (basis_set, gpotential, spotential, maxder, ncoset, & @@ -275,7 +278,7 @@ CONTAINS !$OMP cell_c, rac, iac, first_sgfa, la_max, la_min, npgfa, nseta, nsgfa, nsgf_seta, & !$OMP slot, sphi_a, zeta, cprj, hprj, lppnl, nppnl, nprj_ppnl, & !$OMP clist, iset, ncoa, sgfa, prjc, work, work_l, sab, lab, ai_work, nprjc, & -!$OMP ppnl_radius, ncoc, rpgfa, first_col, vprj_ppnl, wprj_ppnl, i, j, l, dogth, & +!$OMP ppnl_radius, ncoc, rpgfa, first_col, vprj_ppnl, wprj_ppnl, i, j, l, do_gth, & !$OMP set_radius_a, rprjc, dac, lc_max, lc_min, zetc, alpha_ppnl, & !$OMP na, nb, np, nnl, is_nonlocal, a_nl, h_nl, c_nl, radp, i_dim, ib, jb) @@ -304,7 +307,7 @@ CONTAINS iac = ikind + nkind*(kkind - 1) IF (.NOT. ASSOCIATED(basis_set(ikind)%gto_basis_set)) CYCLE - ! get definition of basis set + ! Get definition of basis set first_sgfa => basis_set(ikind)%gto_basis_set%first_sgf la_max => basis_set(ikind)%gto_basis_set%lmax la_min => basis_set(ikind)%gto_basis_set%lmin @@ -316,10 +319,10 @@ CONTAINS set_radius_a => basis_set(ikind)%gto_basis_set%set_radius sphi_a => basis_set(ikind)%gto_basis_set%sphi zeta => basis_set(ikind)%gto_basis_set%zet - ! get definition of PP projectors + ! Get definition of PP projectors IF (ASSOCIATED(gpotential(kkind)%gth_potential)) THEN ! GTH potential - dogth = .TRUE. + do_gth = .TRUE. alpha_ppnl => gpotential(kkind)%gth_potential%alpha_ppnl cprj => gpotential(kkind)%gth_potential%cprj lppnl = gpotential(kkind)%gth_potential%lppnl @@ -330,7 +333,7 @@ CONTAINS wprj_ppnl => gpotential(kkind)%gth_potential%wprj_ppnl ELSE IF (ASSOCIATED(spotential(kkind)%sgp_potential)) THEN ! SGP potential - dogth = .FALSE. + do_gth = .FALSE. nprjc = spotential(kkind)%sgp_potential%nppnl IF (nprjc == 0) CYCLE nnl = spotential(kkind)%sgp_potential%n_nonlocal @@ -359,20 +362,20 @@ CONTAINS clist%achint(nsgfa, nppnl, maxder), & clist%alint(nsgfa, nppnl, 3), & clist%alkint(nsgfa, nppnl, 3)) - clist%acint = 0._dp - clist%achint = 0._dp - clist%alint = 0._dp - clist%alkint = 0._dp + clist%acint = 0.0_dp + clist%achint = 0.0_dp + clist%alint = 0.0_dp + clist%alkint = 0.0_dp clist%nsgf_cnt = 0 NULLIFY (clist%sgf_list) DO iset = 1, nseta ncoa = npgfa(iset)*ncoset(la_max(iset)) sgfa = first_sgfa(1, iset) - IF (dogth) THEN + IF (do_gth) THEN ! GTH potential prjc = 1 - work = 0._dp + work = 0.0_dp DO l = 0, lppnl nprjc = nprj_ppnl(l)*nco(l) IF (nprjc == 0) CYCLE @@ -383,23 +386,23 @@ CONTAINS zetc(1) = alpha_ppnl(l) ncoc = ncoset(lc_max) - ! *** Calculate the primitive overlap integrals *** + ! Calculate the primitive overlap integrals CALL overlap(la_max(iset), la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), & lc_max, lc_min, 1, rprjc, zetc, rac, dac, sab, nder, .TRUE., ai_work, ldai) - ! *** Transformation step projector functions (cartesian->spherical) *** + ! Transformation step projector functions (Cartesian -> spherical) na = ncoa nb = nprjc np = ncoc DO i = 1, maxder first_col = (i - 1)*ldsab -! CALL dgemm("N", "N", ncoa, nprjc, ncoc, 1.0_dp, sab(1, first_col + 1), SIZE(sab, 1), & -! cprj(1, prjc), SIZE(cprj, 1), 0.0_dp, work(1, first_col + prjc), ldsab) + ! CALL dgemm("N", "N", ncoa, nprjc, ncoc, 1.0_dp, sab(1, first_col + 1), SIZE(sab, 1), & + ! cprj(1, prjc), SIZE(cprj, 1), 0.0_dp, work(1, first_col + prjc), ldsab) work(1:na, first_col + prjc:first_col + prjc + nb - 1) = & MATMUL(sab(1:na, first_col + 1:first_col + np), cprj(1:np, prjc:prjc + nb - 1)) END DO IF (do_soc) THEN - ! *** Calculate the primitive angular momentum integrals needed for spin-orbit coupling *** + ! Calculate the primitive angular momentum integrals needed for spin-orbit coupling lab = 0.0_dp CALL angmom(la_max(iset), npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), & lc_max, 1, zetc, rprjc, -rac, (/0._dp, 0._dp, 0._dp/), lab) @@ -417,18 +420,16 @@ CONTAINS np = ncoa DO i = 1, maxder first_col = (i - 1)*ldsab + 1 - ! *** Contraction step (basis functions) *** -! CALL dgemm("T", "N", nsgf_seta(iset), nppnl, ncoa, 1.0_dp, sphi_a(1, sgfa), SIZE(sphi_a, 1), & -! work(1, first_col), ldsab, 0.0_dp, clist%acint(sgfa, 1, i), nsgfa) + ! Contraction step (basis functions) + ! CALL dgemm("T", "N", nsgf_seta(iset), nppnl, ncoa, 1.0_dp, sphi_a(1, sgfa), SIZE(sphi_a, 1), & + ! work(1, first_col), ldsab, 0.0_dp, clist%acint(sgfa, 1, i), nsgfa) clist%acint(sgfa:sgfa + na - 1, 1:nb, i) = & MATMUL(TRANSPOSE(sphi_a(1:np, sgfa:sgfa + na - 1)), work(1:np, first_col:first_col + nb - 1)) - - ! *** Multiply with interaction matrix(h) *** -! CALL dgemm("N", "N", nsgf_seta(iset), nppnl, nppnl, 1.0_dp, clist%acint(sgfa, 1, i), nsgfa, & -! vprj_ppnl(1, 1), SIZE(vprj_ppnl, 1), 0.0_dp, clist%achint(sgfa, 1, i), nsgfa) + ! Multiply with interaction matrix(h) + ! CALL dgemm("N", "N", nsgf_seta(iset), nppnl, nppnl, 1.0_dp, clist%acint(sgfa, 1, i), nsgfa, & + ! vprj_ppnl(1, 1), SIZE(vprj_ppnl, 1), 0.0_dp, clist%achint(sgfa, 1, i), nsgfa) clist%achint(sgfa:sgfa + na - 1, 1:nb, i) = & MATMUL(clist%acint(sgfa:sgfa + na - 1, 1:nb, i), vprj_ppnl(1:nb, 1:nb)) - END DO IF (do_soc) THEN DO i_dim = 1, 3 @@ -440,7 +441,7 @@ CONTAINS END IF ELSE ! SGP potential - ! *** Calculate the primitive overlap integrals *** + ! Calculate the primitive overlap integrals CALL overlap(la_max(iset), la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), & lppnl, 0, nnl, radp, a_nl, rac, dac, sab, nder, .TRUE., ai_work, ldai) na = nsgf_seta(iset) @@ -448,13 +449,13 @@ CONTAINS np = ncoa DO i = 1, maxder first_col = (i - 1)*ldsab + 1 - ! *** Transformation step projector functions (cartesian->spherical) *** -! CALL dgemm("N", "N", ncoa, nppnl, nprjc, 1.0_dp, sab(1, first_col), ldsab, & -! cprj(1, 1), SIZE(cprj, 1), 0.0_dp, work(1, 1), ldsab) + ! Transformation step projector functions (cartesian->spherical) + ! CALL dgemm("N", "N", ncoa, nppnl, nprjc, 1.0_dp, sab(1, first_col), ldsab, & + ! cprj(1, 1), SIZE(cprj, 1), 0.0_dp, work(1, 1), ldsab) work(1:np, 1:nb) = MATMUL(sab(1:np, first_col:first_col + nprjc - 1), cprj(1:nprjc, 1:nb)) - ! *** Contraction step (basis functions) *** -! CALL dgemm("T", "N", nsgf_seta(iset), nppnl, ncoa, 1.0_dp, sphi_a(1, sgfa), SIZE(sphi_a, 1), & -! work(1, 1), ldsab, 0.0_dp, clist%acint(sgfa, 1, i), nsgfa) + ! Contraction step (basis functions) + ! CALL dgemm("T", "N", nsgf_seta(iset), nppnl, ncoa, 1.0_dp, sphi_a(1, sgfa), SIZE(sphi_a, 1), & + ! work(1, 1), ldsab, 0.0_dp, clist%acint(sgfa, 1, i), nsgfa) clist%acint(sgfa:sgfa + na - 1, 1:nb, i) = & MATMUL(TRANSPOSE(sphi_a(1:np, sgfa:sgfa + na - 1)), work(1:np, 1:nb)) ! *** Multiply with interaction matrix(h) *** @@ -467,24 +468,24 @@ CONTAINS END DO clist%maxac = MAXVAL(ABS(clist%acint(:, :, 1))) clist%maxach = MAXVAL(ABS(clist%achint(:, :, 1))) - IF (.NOT. dogth) DEALLOCATE (radp) + IF (.NOT. do_gth) DEALLOCATE (radp) END DO DEALLOCATE (sab, ai_work, work) IF (do_soc) DEALLOCATE (lab, work_l) !$OMP END PARALLEL - ! *** Set up a sorting index + ! Set up a sorting index CALL sap_sort(sap_int) - ! *** All integrals needed have been calculated and stored in sap_int - ! *** We now calculate the Hamiltonian matrix elements + ! All integrals needed have been calculated and stored in sap_int + ! We now calculate the Hamiltonian matrix elements force_thread = 0.0_dp pv_thread = 0.0_dp !$OMP PARALLEL & !$OMP DEFAULT (NONE) & -!$OMP SHARED (dokp, basis_set, matrix_h, matrix_l, cell_to_index,& +!$OMP SHARED (do_kp, basis_set, matrix_h, matrix_l, cell_to_index,& !$OMP sab_orb, matrix_p, sap_int, nkind, eps_ppnl, force, & !$OMP do_dR, deltaR, maxder, nder, & !$OMP locks, virial, use_virial, calculate_forces, do_soc) & @@ -523,20 +524,20 @@ CONTAINS iab = ikind + nkind*(jkind - 1) - ! *** Use the symmetry of the first derivatives *** + ! Use the symmetry of the first derivatives IF (iatom == jatom) THEN f0 = 1.0_dp ELSE f0 = 2.0_dp END IF - IF (dokp) THEN + IF (do_kp) THEN img = cell_to_index(cell_b(1), cell_b(2), cell_b(3)) ELSE img = 1 END IF - ! *** Create matrix blocks for a new matrix block column *** + ! Create matrix blocks for a new matrix block column IF (iatom <= jatom) THEN irow = iatom icol = jatom @@ -753,8 +754,8 @@ CONTAINS END IF IF (calculate_forces) THEN - ! *** If LSD, then recover alpha density and beta density *** - ! *** from the total density (1) and the spin density (2) *** + ! If LSD, then recover alpha density and beta density + ! from the total density (1) and the spin density (2) IF (SIZE(matrix_p, 1) == 2) THEN DO img = 1, nimages CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, & @@ -771,6 +772,4 @@ CONTAINS END SUBROUTINE build_core_ppnl -! ************************************************************************************************** - END MODULE core_ppnl diff --git a/src/environment.F b/src/environment.F index 79995c7e9a..30479b0e07 100644 --- a/src/environment.F +++ b/src/environment.F @@ -70,7 +70,7 @@ MODULE environment USE input_section_types, ONLY: & section_get_ival, section_get_keyword, section_get_lval, section_get_rval, & section_release, section_type, section_vals_get, section_vals_get_subs_vals, & - section_vals_get_subs_vals3, section_vals_type, section_vals_val_get + section_vals_get_subs_vals3, section_vals_type, section_vals_val_get, section_vals_val_set USE kinds, ONLY: default_path_length,& default_string_length,& dp,& @@ -340,8 +340,9 @@ CONTAINS TYPE(mp_para_env_type), POINTER :: para_env TYPE(global_environment_type), POINTER :: globenv + CHARACTER(LEN=3*default_string_length) :: message CHARACTER(len=default_string_length) :: c_val - INTEGER :: iw + INTEGER :: i, iw TYPE(cp_logger_type), POINTER :: logger ! Read the input/output section @@ -355,11 +356,24 @@ CONTAINS CALL cp_logger_set(logger, & local_filename=TRIM(c_val)//"_localLog") END IF + + ! Process project name CALL section_vals_val_get(root_section, "GLOBAL%PROJECT", c_val=c_val) + IF (INDEX(c_val(:LEN_TRIM(c_val)), " ") > 0) THEN + message = "Project name <"//TRIM(c_val)// & + "> contains spaces which will be replaced with underscores" + CPWARN(TRIM(message)) + DO i = 1, LEN_TRIM(c_val) + ! Replace space with underscore + IF (c_val(i:i) == " ") c_val(i:i) = "_" + END DO + CALL section_vals_val_set(root_section, "GLOBAL%PROJECT", c_val=TRIM(c_val)) + END IF IF (c_val /= "") THEN CALL cp_logger_set(logger, local_filename=TRIM(c_val)//"_localLog") END IF logger%iter_info%project_name = c_val + CALL section_vals_val_get(root_section, "GLOBAL%PRINT_LEVEL", i_val=logger%iter_info%print_level) ! Read the CP2K section @@ -487,7 +501,7 @@ CONTAINS CHARACTER(len=default_path_length) :: basis_set_file_name, coord_file_name, & mm_potential_file_name, & potential_file_name - CHARACTER(len=default_string_length) :: env_num, model_name, project_name + CHARACTER(LEN=default_string_length) :: env_num, model_name, project_name CHARACTER(LEN=default_string_length), & DIMENSION(:), POINTER :: trace_routines INTEGER :: cpuid, cpuid_static, i_dgemm, i_diag, i_fft, i_grid_backend, iforce_eval, & @@ -529,7 +543,6 @@ CONTAINS IF (unit_nr > 0) globenv%elpa_print = .TRUE. CALL cp_print_key_finished_output(unit_nr, logger, global_section, "PRINT_ELPA") CALL section_vals_val_get(global_section, "PREFERRED_FFT_LIBRARY", i_val=i_fft) - CALL section_vals_val_get(global_section, "PRINT_LEVEL", i_val=print_level) CALL section_vals_val_get(global_section, "PROGRAM_NAME", i_val=globenv%prog_name_id) CALL section_vals_val_get(global_section, "FFT_POOL_SCRATCH_LIMIT", i_val=globenv%fft_pool_scratch_limit) diff --git a/src/input/input_section_types.F b/src/input/input_section_types.F index 8d9750b888..7fe030d837 100644 --- a/src/input/input_section_types.F +++ b/src/input/input_section_types.F @@ -13,11 +13,13 @@ !> \author fawzi ! ************************************************************************************************** MODULE input_section_types + USE cp_linked_list_input, ONLY: & cp_sll_val_create, cp_sll_val_dealloc, cp_sll_val_get_el_at, cp_sll_val_get_length, & cp_sll_val_get_rest, cp_sll_val_insert_el_at, cp_sll_val_next, cp_sll_val_p_type, & cp_sll_val_rm_el_at, cp_sll_val_set_el_at, cp_sll_val_type USE cp_log_handling, ONLY: cp_to_string + USE cp_parser_types, ONLY: default_section_character USE input_keyword_types, ONLY: keyword_describe,& keyword_p_type,& keyword_release,& @@ -39,7 +41,6 @@ MODULE input_section_types USE print_messages, ONLY: print_message USE reference_manager, ONLY: get_citation_key USE string_utilities, ONLY: a2s,& - compress,& substitute_special_xml_tokens,& typo_match,& uppercase @@ -152,6 +153,7 @@ CONTAINS ! ************************************************************************************************** SUBROUTINE section_create(section, location, name, description, n_keywords, & n_subsections, repeats, citations) + TYPE(section_type), POINTER :: section CHARACTER(len=*), INTENT(in) :: location, name, description INTEGER, INTENT(in), OPTIONAL :: n_keywords, n_subsections @@ -202,6 +204,7 @@ CONTAINS DO i = 1, my_n_subsections NULLIFY (section%subsections(i)%section) END DO + END SUBROUTINE section_create ! ************************************************************************************************** @@ -210,11 +213,13 @@ CONTAINS !> \author fawzi ! ************************************************************************************************** SUBROUTINE section_retain(section) + TYPE(section_type), POINTER :: section CPASSERT(ASSOCIATED(section)) CPASSERT(section%ref_count > 0) section%ref_count = section%ref_count + 1 + END SUBROUTINE section_retain ! ************************************************************************************************** @@ -223,6 +228,7 @@ CONTAINS !> \author fawzi ! ************************************************************************************************** RECURSIVE SUBROUTINE section_release(section) + TYPE(section_type), POINTER :: section INTEGER :: i @@ -252,6 +258,7 @@ CONTAINS END IF NULLIFY (section) END IF + END SUBROUTINE section_release ! ************************************************************************************************** @@ -261,6 +268,7 @@ CONTAINS !> \author fawzi ! ************************************************************************************************** FUNCTION get_section_info(section) RESULT(message) + TYPE(section_type), INTENT(IN) :: section CHARACTER(LEN=default_path_length) :: message @@ -293,6 +301,7 @@ CONTAINS !> \author fawzi ! ************************************************************************************************** RECURSIVE SUBROUTINE section_describe(section, unit_nr, level, hide_root, recurse) + TYPE(section_type), INTENT(IN), POINTER :: section INTEGER, INTENT(in) :: unit_nr, level LOGICAL, INTENT(in), OPTIONAL :: hide_root @@ -311,7 +320,7 @@ CONTAINS CPASSERT(section%ref_count > 0) IF (.NOT. my_hide_root) & - WRITE (unit_nr, "('*** section &',a,' ***')") TRIM(section%name) + WRITE (UNIT=unit_nr, FMT="('*** section &',A,' ***')") TRIM(ADJUSTL(section%name)) IF (level > 1) THEN message = get_section_info(section) CALL print_message(TRIM(a2s(section%description))//TRIM(message), unit_nr, 0, 0, 0) @@ -332,22 +341,23 @@ CONTAINS END IF IF (section%n_subsections > 0 .AND. my_recurse >= 0) THEN IF (.NOT. my_hide_root) & - WRITE (unit_nr, "('** subsections **')") + WRITE (UNIT=unit_nr, FMT="('** subsections **')") DO isub = 1, section%n_subsections IF (my_recurse > 0) THEN CALL section_describe(section%subsections(isub)%section, unit_nr, & level, recurse=my_recurse - 1) ELSE - WRITE (unit_nr, "(' ',a)") section%subsections(isub)%section%name + WRITE (UNIT=unit_nr, FMT="(1X,A)") section%subsections(isub)%section%name END IF END DO END IF IF (.NOT. my_hide_root) & - WRITE (unit_nr, "('*** &end section ',a,' ***')") TRIM(section%name) + WRITE (UNIT=unit_nr, FMT="('*** &end section ',A,' ***')") TRIM(ADJUSTL(section%name)) ELSE WRITE (unit_nr, "(a)") '
' END IF END IF + END SUBROUTINE section_describe ! ************************************************************************************************** @@ -360,6 +370,7 @@ CONTAINS !> private utility function ! ************************************************************************************************** FUNCTION section_get_subsection_index(section, subsection_name) RESULT(res) + TYPE(section_type), INTENT(IN) :: section CHARACTER(len=*), INTENT(IN) :: subsection_name INTEGER :: res @@ -378,6 +389,7 @@ CONTAINS EXIT END IF END DO + END FUNCTION section_get_subsection_index ! ************************************************************************************************** @@ -388,6 +400,7 @@ CONTAINS !> \author fawzi ! ************************************************************************************************** FUNCTION section_get_subsection(section, subsection_name) RESULT(res) + TYPE(section_type), INTENT(IN) :: section CHARACTER(len=*), INTENT(IN) :: subsection_name TYPE(section_type), POINTER :: res @@ -400,6 +413,7 @@ CONTAINS ELSE NULLIFY (res) END IF + END FUNCTION section_get_subsection ! ************************************************************************************************** @@ -412,6 +426,7 @@ CONTAINS !> private utility function ! ************************************************************************************************** FUNCTION section_get_keyword_index(section, keyword_name) RESULT(res) + TYPE(section_type), INTENT(IN) :: section CHARACTER(len=*), INTENT(IN) :: keyword_name INTEGER :: res @@ -442,6 +457,7 @@ CONTAINS END DO END DO k_search_loop END IF + END FUNCTION section_get_keyword_index ! ************************************************************************************************** @@ -452,6 +468,7 @@ CONTAINS !> \author fawzi ! ************************************************************************************************** RECURSIVE FUNCTION section_get_keyword(section, keyword_name) RESULT(res) + TYPE(section_type), INTENT(IN) :: section CHARACTER(len=*), INTENT(IN) :: keyword_name TYPE(keyword_type), POINTER :: res @@ -474,6 +491,7 @@ CONTAINS res => section%keywords(ik)%keyword END IF END IF + END FUNCTION section_get_keyword ! ************************************************************************************************** @@ -483,6 +501,7 @@ CONTAINS !> \author fawzi ! ************************************************************************************************** SUBROUTINE section_add_keyword(section, keyword) + TYPE(section_type), INTENT(INOUT) :: section TYPE(keyword_type), INTENT(IN), POINTER :: keyword @@ -528,6 +547,7 @@ CONTAINS section%n_keywords = section%n_keywords + 1 section%keywords(section%n_keywords)%keyword => keyword END IF + END SUBROUTINE section_add_keyword ! ************************************************************************************************** @@ -537,6 +557,7 @@ CONTAINS !> \author fawzi ! ************************************************************************************************** SUBROUTINE section_add_subsection(section, subsection) + TYPE(section_type), INTENT(INOUT) :: section TYPE(section_type), INTENT(IN), POINTER :: subsection @@ -567,6 +588,7 @@ CONTAINS CALL section_retain(subsection) section%n_subsections = section%n_subsections + 1 section%subsections(section%n_subsections)%section => subsection + END SUBROUTINE section_add_subsection ! ************************************************************************************************** @@ -576,6 +598,7 @@ CONTAINS !> \author fawzi ! ************************************************************************************************** RECURSIVE SUBROUTINE section_vals_create(section_vals, section) + TYPE(section_vals_type), POINTER :: section_vals TYPE(section_type), POINTER :: section @@ -594,7 +617,9 @@ CONTAINS CALL section_vals_create(section_vals%subs_vals(i, 1)%section_vals, & section=section%subsections(i)%section) END DO + NULLIFY (section_vals%ibackup) + END SUBROUTINE section_vals_create ! ************************************************************************************************** @@ -603,11 +628,13 @@ CONTAINS !> \author fawzi ! ************************************************************************************************** SUBROUTINE section_vals_retain(section_vals) + TYPE(section_vals_type), POINTER :: section_vals CPASSERT(ASSOCIATED(section_vals)) CPASSERT(section_vals%ref_count > 0) section_vals%ref_count = section_vals%ref_count + 1 + END SUBROUTINE section_vals_retain ! ************************************************************************************************** @@ -616,6 +643,7 @@ CONTAINS !> \author fawzi ! ************************************************************************************************** RECURSIVE SUBROUTINE section_vals_release(section_vals) + TYPE(section_vals_type), POINTER :: section_vals INTEGER :: i, j @@ -649,6 +677,7 @@ CONTAINS DEALLOCATE (section_vals) END IF END IF + END SUBROUTINE section_vals_release ! ************************************************************************************************** @@ -665,6 +694,7 @@ CONTAINS ! ************************************************************************************************** SUBROUTINE section_vals_get(section_vals, ref_count, n_repetition, & n_subs_vals_rep, section, explicit) + TYPE(section_vals_type), INTENT(IN) :: section_vals INTEGER, INTENT(out), OPTIONAL :: ref_count, n_repetition, n_subs_vals_rep TYPE(section_type), OPTIONAL, POINTER :: section @@ -676,6 +706,7 @@ CONTAINS IF (PRESENT(n_repetition)) n_repetition = SIZE(section_vals%values, 2) IF (PRESENT(n_subs_vals_rep)) n_subs_vals_rep = SIZE(section_vals%subs_vals, 2) IF (PRESENT(explicit)) explicit = (SIZE(section_vals%values, 2) > 0) + END SUBROUTINE section_vals_get ! ************************************************************************************************** @@ -690,6 +721,7 @@ CONTAINS ! ************************************************************************************************** RECURSIVE FUNCTION section_vals_get_subs_vals(section_vals, subsection_name, & i_rep_section, can_return_null) RESULT(res) + TYPE(section_vals_type), INTENT(IN) :: section_vals CHARACTER(len=*), INTENT(IN) :: subsection_name INTEGER, INTENT(IN), OPTIONAL :: i_rep_section @@ -744,6 +776,7 @@ CONTAINS !> \author fawzi ! ************************************************************************************************** FUNCTION section_vals_get_subs_vals2(section_vals, i_section, i_rep_section) RESULT(res) + TYPE(section_vals_type), POINTER :: section_vals INTEGER, INTENT(in) :: i_section INTEGER, INTENT(in), OPTIONAL :: i_rep_section @@ -781,6 +814,7 @@ CONTAINS ! ************************************************************************************************** FUNCTION section_vals_get_subs_vals3(section_vals, subsection_name, & i_rep_section) RESULT(res) + TYPE(section_vals_type), INTENT(IN) :: section_vals CHARACTER(LEN=*), INTENT(IN) :: subsection_name INTEGER, INTENT(in), OPTIONAL :: i_rep_section @@ -795,6 +829,7 @@ CONTAINS CPASSERT(irep <= SIZE(section_vals%subs_vals, 2)) i_section = section_get_subsection_index(section_vals%section, subsection_name) res => section_vals%subs_vals(i_section, irep)%section_vals + END FUNCTION section_vals_get_subs_vals3 ! ************************************************************************************************** @@ -803,6 +838,7 @@ CONTAINS !> \author fawzi ! ************************************************************************************************** SUBROUTINE section_vals_add_values(section_vals) + TYPE(section_vals_type), INTENT(INOUT) :: section_vals INTEGER :: i, j @@ -841,6 +877,7 @@ CONTAINS section=section_vals%section%subsections(i)%section) END DO END IF + END SUBROUTINE section_vals_add_values ! ************************************************************************************************** @@ -849,6 +886,7 @@ CONTAINS !> \author fawzi ! ************************************************************************************************** SUBROUTINE section_vals_remove_values(section_vals) + TYPE(section_vals_type), POINTER :: section_vals INTEGER :: i, j @@ -874,12 +912,8 @@ CONTAINS DEALLOCATE (section_vals%values) section_vals%values => new_values END IF - END SUBROUTINE section_vals_remove_values -! These accessor functions can be used instead of passing a variable -! in the parameter list of a subroutine call. This should make the -! code a lot simpler. See xc_rho_set_and_dset_create in xc.F as -! an example. + END SUBROUTINE section_vals_remove_values ! ************************************************************************************************** !> \brief ... @@ -1003,6 +1037,7 @@ CONTAINS SUBROUTINE section_vals_val_get(section_vals, keyword_name, i_rep_section, & i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, & c_vals, explicit) + TYPE(section_vals_type), INTENT(IN), TARGET :: section_vals CHARACTER(len=*), INTENT(in) :: keyword_name INTEGER, INTENT(in), OPTIONAL :: i_rep_section, i_rep_val @@ -1111,6 +1146,7 @@ CONTAINS ! ************************************************************************************************** SUBROUTINE section_vals_list_get(section_vals, keyword_name, i_rep_section, & list) + TYPE(section_vals_type), INTENT(IN), POINTER :: section_vals CHARACTER(len=*), INTENT(in) :: keyword_name INTEGER, OPTIONAL :: i_rep_section @@ -1177,6 +1213,7 @@ CONTAINS ! ************************************************************************************************** SUBROUTINE section_vals_val_set(section_vals, keyword_name, i_rep_section, i_rep_val, & val, l_val, i_val, r_val, c_val, l_vals_ptr, i_vals_ptr, r_vals_ptr, c_vals_ptr) + TYPE(section_vals_type), POINTER :: section_vals CHARACTER(len=*), INTENT(in) :: keyword_name INTEGER, INTENT(in), OPTIONAL :: i_rep_section, i_rep_val @@ -1306,8 +1343,8 @@ CONTAINS !> (defaults to 1) !> \author fawzi ! ************************************************************************************************** - SUBROUTINE section_vals_val_unset(section_vals, keyword_name, i_rep_section, & - i_rep_val) + SUBROUTINE section_vals_val_unset(section_vals, keyword_name, i_rep_section, i_rep_val) + TYPE(section_vals_type), POINTER :: section_vals CHARACTER(len=*), INTENT(in) :: keyword_name INTEGER, INTENT(in), OPTIONAL :: i_rep_section, i_rep_val @@ -1379,10 +1416,13 @@ CONTAINS !> skips required sections which weren't read ! ************************************************************************************************** RECURSIVE SUBROUTINE section_vals_write(section_vals, unit_nr, hide_root, hide_defaults) + TYPE(section_vals_type), INTENT(IN) :: section_vals INTEGER, INTENT(in) :: unit_nr LOGICAL, INTENT(in), OPTIONAL :: hide_root, hide_defaults + INTEGER, PARAMETER :: incr = 2 + CHARACTER(len=default_string_length) :: myfmt INTEGER :: i_rep_s, ik, isec, ival, nr, nval INTEGER, SAVE :: indent = 1 @@ -1405,19 +1445,19 @@ CONTAINS IF (explicit .OR. (.NOT. my_hide_defaults)) THEN DO i_rep_s = 1, nr IF (.NOT. my_hide_root) THEN - WRITE (myfmt, *) indent, "X" - CALL compress(myfmt, full=.TRUE.) + WRITE (UNIT=myfmt, FMT="(I0,A1)") indent, "X" IF (ASSOCIATED(section%keywords(-1)%keyword)) THEN - WRITE (unit=unit_nr, fmt="("//TRIM(myfmt)//",'&',a,' ')", advance="NO") TRIM(section%name) + WRITE (UNIT=unit_nr, FMT="("//TRIM(myfmt)//",A)", ADVANCE="NO") & + default_section_character//TRIM(ADJUSTL(section%name)) ELSE - WRITE (unit=unit_nr, fmt="("//TRIM(myfmt)//",'&',a)") TRIM(section%name) + WRITE (UNIT=unit_nr, FMT="("//TRIM(myfmt)//",A)") & + default_section_character//TRIM(ADJUSTL(section%name)) END IF END IF defaultSection = (SIZE(section_vals%values, 2) == 0) IF (.NOT. defaultSection) THEN - IF (.NOT. my_hide_root) indent = indent + 2 - WRITE (myfmt, *) indent, "X" - CALL compress(myfmt, full=.TRUE.) + IF (.NOT. my_hide_root) indent = indent + incr + WRITE (UNIT=myfmt, FMT="(I0,A1)") indent, "X" DO ik = -1, section%n_keywords keyword => section%keywords(ik)%keyword IF (ASSOCIATED(keyword)) THEN @@ -1444,29 +1484,27 @@ CONTAINS END IF IF (keyword%names(1) /= '_DEFAULT_KEYWORD_' .AND. & keyword%names(1) /= '_SECTION_PARAMETERS_') THEN - WRITE (unit=unit_nr, fmt="("//TRIM(myfmt)//",a,' ')", advance="NO") & + WRITE (UNIT=unit_nr, FMT="("//TRIM(myfmt)//",A)", ADVANCE="NO") & TRIM(keyword%names(1)) - ELSEIF (keyword%names(1) == '_DEFAULT_KEYWORD_' .AND. & - keyword%type_of_var /= lchar_t) THEN - WRITE (unit=unit_nr, fmt="("//TRIM(myfmt)//")", advance="NO") + ELSE IF (keyword%names(1) == '_DEFAULT_KEYWORD_' .AND. & + keyword%type_of_var /= lchar_t) THEN + WRITE (UNIT=unit_nr, FMT="("//TRIM(myfmt)//")", ADVANCE="NO") END IF - CALL val_write(val, unit_nr=unit_nr, unit=keyword%unit, & - fmt=myfmt) + CALL val_write(val, unit_nr=unit_nr, unit=keyword%unit, fmt=myfmt) END DO - ELSEIF (ASSOCIATED(keyword%default_value)) THEN + ELSE IF (ASSOCIATED(keyword%default_value)) THEN ! Section was not parsed but default for the keywords may exist IF (my_hide_defaults) CYCLE val => keyword%default_value IF (keyword%names(1) /= '_DEFAULT_KEYWORD_' .AND. & keyword%names(1) /= '_SECTION_PARAMETERS_') THEN - WRITE (unit=unit_nr, fmt="("//TRIM(myfmt)//",a,' ')", advance="NO") & + WRITE (UNIT=unit_nr, FMT="("//TRIM(myfmt)//",A)", ADVANCE="NO") & TRIM(keyword%names(1)) - ELSEIF (keyword%names(1) == '_DEFAULT_KEYWORD_' .AND. & - keyword%type_of_var /= lchar_t) THEN - WRITE (unit=unit_nr, fmt="("//TRIM(myfmt)//")", advance="NO") + ELSE IF (keyword%names(1) == '_DEFAULT_KEYWORD_' .AND. & + keyword%type_of_var /= lchar_t) THEN + WRITE (UNIT=unit_nr, FMT="("//TRIM(myfmt)//")", ADVANCE="NO") END IF - CALL val_write(val, unit_nr=unit_nr, unit=keyword%unit, & - fmt=myfmt) + CALL val_write(val, unit_nr=unit_nr, unit=keyword%unit, fmt=myfmt) END IF END IF END IF @@ -1481,9 +1519,10 @@ CONTAINS END IF END IF IF (.NOT. my_hide_root) THEN - indent = indent - 2 - WRITE (UNIT=unit_nr, FMT="(A)") & - REPEAT(" ", indent)//"&END "//TRIM(section%name) + indent = indent - incr + WRITE (UNIT=myfmt, FMT="(I0,A1)") indent, "X" + WRITE (UNIT=unit_nr, FMT="("//TRIM(myfmt)//",A)") & + default_section_character//"END "//TRIM(ADJUSTL(section%name)) END IF END DO END IF @@ -1588,7 +1627,9 @@ CONTAINS imatch = typo_match(TRIM(section%name), TRIM(unknown_string)) IF (imatch > 0) THEN imatch = imatch + bonus - WRITE (line, '(T2,A)') " subsection "//TRIM(section%name)//" in section "//TRIM(location_string) + WRITE (UNIT=line, FMT='(T2,A)') & + " subsection "//TRIM(ADJUSTL(section%name))// & + " in section "//TRIM(ADJUSTL(location_string)) imax = SIZE(matching_rank, 1) irank = imax + 1 DO I = imax, 1, -1 @@ -1761,6 +1802,7 @@ CONTAINS section_vals_out%subs_vals(isec, irep - istart + 1)%section_vals) END DO END DO + END SUBROUTINE section_vals_copy END MODULE input_section_types diff --git a/src/input/input_val_types.F b/src/input/input_val_types.F index 5dd0d54daf..1420af481e 100644 --- a/src/input/input_val_types.F +++ b/src/input/input_val_types.F @@ -12,6 +12,7 @@ !> \author fawzi ! ************************************************************************************************** MODULE input_val_types + USE cp_parser_types, ONLY: default_continuation_character USE cp_units, ONLY: cp_unit_create,& cp_unit_desc,& @@ -36,7 +37,6 @@ MODULE input_val_types PUBLIC :: val_p_type, val_type PUBLIC :: val_create, val_retain, val_release, val_get, val_write, & val_write_internal, val_duplicate -!*** INTEGER, PARAMETER, PUBLIC :: no_t = 0, logical_t = 1, & integer_t = 2, real_t = 3, char_t = 4, enum_t = 5, lchar_t = 6 @@ -100,6 +100,7 @@ CONTAINS SUBROUTINE val_create(val, l_val, l_vals, l_vals_ptr, i_val, i_vals, i_vals_ptr, & r_val, r_vals, r_vals_ptr, c_val, c_vals, c_vals_ptr, lc_val, lc_vals, & lc_vals_ptr, enum) + TYPE(val_type), POINTER :: val LOGICAL, INTENT(in), OPTIONAL :: l_val LOGICAL, DIMENSION(:), INTENT(in), OPTIONAL :: l_vals @@ -247,7 +248,9 @@ CONTAINS END IF END IF END IF + CPASSERT(ASSOCIATED(val%enum) .EQV. val%type_of_var == enum_t) + END SUBROUTINE val_create ! ************************************************************************************************** @@ -256,6 +259,7 @@ CONTAINS !> \author fawzi ! ************************************************************************************************** SUBROUTINE val_release(val) + TYPE(val_type), POINTER :: val IF (ASSOCIATED(val)) THEN @@ -279,7 +283,9 @@ CONTAINS DEALLOCATE (val) END IF END IF + NULLIFY (val) + END SUBROUTINE val_release ! ************************************************************************************************** @@ -288,11 +294,13 @@ CONTAINS !> \author fawzi ! ************************************************************************************************** SUBROUTINE val_retain(val) + TYPE(val_type), POINTER :: val CPASSERT(ASSOCIATED(val)) CPASSERT(val%ref_count > 0) val%ref_count = val%ref_count + 1 + END SUBROUTINE val_retain ! ************************************************************************************************** @@ -323,6 +331,7 @@ CONTAINS ! ************************************************************************************************** SUBROUTINE val_get(val, has_l, has_i, has_r, has_lc, has_c, l_val, l_vals, i_val, & i_vals, r_val, r_vals, c_val, c_vals, len_c, type_of_var, enum) + TYPE(val_type), POINTER :: val LOGICAL, INTENT(out), OPTIONAL :: has_l, has_i, has_r, has_lc, has_c, l_val LOGICAL, DIMENSION(:), OPTIONAL, POINTER :: l_vals @@ -453,7 +462,7 @@ CONTAINS END SUBROUTINE val_get ! ************************************************************************************************** -!> \brief writes out the valuse stored in the val +!> \brief writes out the values stored in the val !> \param val the val to write !> \param unit_nr the number of the unit to write to !> \param unit the unit of mesure in which the output should be written @@ -465,6 +474,7 @@ CONTAINS !> unit of mesure used only for reals ! ************************************************************************************************** SUBROUTINE val_write(val, unit_nr, unit, unit_str, fmt) + TYPE(val_type), POINTER :: val INTEGER, INTENT(in) :: unit_nr TYPE(cp_unit_type), OPTIONAL, POINTER :: unit @@ -478,6 +488,7 @@ CONTAINS NULLIFY (my_unit) myfmt = "" owns_unit = .FALSE. + IF (PRESENT(fmt)) myfmt = fmt IF (PRESENT(unit)) my_unit => unit IF (.NOT. ASSOCIATED(my_unit) .AND. PRESENT(unit_str)) THEN @@ -485,20 +496,21 @@ CONTAINS CALL cp_unit_create(my_unit, unit_str) owns_unit = .TRUE. END IF + IF (ASSOCIATED(val)) THEN SELECT CASE (val%type_of_var) CASE (logical_t) IF (ASSOCIATED(val%l_val)) THEN DO i = 1, SIZE(val%l_val) IF (MODULO(i, 20) == 0) THEN - WRITE (unit=unit_nr, fmt="(' ',A)") default_continuation_character - WRITE (unit=unit_nr, fmt="("//TRIM(myfmt)//")", advance="NO") + WRITE (UNIT=unit_nr, FMT="(1X,A1)") default_continuation_character + WRITE (UNIT=unit_nr, FMT="("//TRIM(myfmt)//")", ADVANCE="NO") END IF - WRITE (unit=unit_nr, fmt="(' ',l1)", advance="NO") & + WRITE (UNIT=unit_nr, FMT="(1X,L1)", ADVANCE="NO") & val%l_val(i) END DO ELSE - CPABORT("") + CPABORT("Input value of type not associated") END IF CASE (integer_t) IF (ASSOCIATED(val%i_val)) THEN @@ -529,59 +541,65 @@ CONTAINS i = i + 1 END DO loop_i ELSE - CPABORT("") + CPABORT("Input value of type not associated") END IF CASE (real_t) IF (ASSOCIATED(val%r_val)) THEN DO i = 1, SIZE(val%r_val) IF (MODULO(i, 5) == 0) THEN - WRITE (unit=unit_nr, fmt="(' ',A)") default_continuation_character - WRITE (unit=unit_nr, fmt="("//TRIM(myfmt)//")", advance="NO") + WRITE (UNIT=unit_nr, FMT="(1X,A)") default_continuation_character + WRITE (UNIT=unit_nr, FMT="("//TRIM(myfmt)//")", ADVANCE="NO") END IF IF (ASSOCIATED(my_unit)) THEN - WRITE (rcval, "(ES25.16)") cp_unit_from_cp2k1(val%r_val(i), my_unit) + WRITE (UNIT=rcval, FMT="(ES25.16E3)") & + cp_unit_from_cp2k1(val%r_val(i), my_unit) ELSE - WRITE (rcval, "(ES25.16)") val%r_val(i) + WRITE (UNIT=rcval, FMT="(ES25.16E3)") val%r_val(i) END IF - WRITE (unit=unit_nr, fmt="(' ',A)", advance="NO") TRIM(rcval) + WRITE (UNIT=unit_nr, FMT="(A)", ADVANCE="NO") TRIM(rcval) END DO ELSE - CPABORT("") + CPABORT("Input value of type not associated") END IF CASE (char_t) IF (ASSOCIATED(val%c_val)) THEN l = 0 DO i = 1, SIZE(val%c_val) - IF (i > 1) WRITE (unit=unit_nr, fmt="(' ')", advance="NO") l = l + 1 IF (l > 10 .AND. l + LEN_TRIM(val%c_val(i)) > 76) THEN - WRITE (unit=unit_nr, fmt="('\')") - WRITE (unit=unit_nr, fmt="("//TRIM(myfmt)//")", advance="NO") + WRITE (UNIT=unit_nr, FMT="(A1)") default_continuation_character + WRITE (UNIT=unit_nr, FMT="("//TRIM(myfmt)//")", ADVANCE="NO") l = 0 - WRITE (unit=unit_nr, fmt='(a)', advance="NO") TRIM(val%c_val(i)) + WRITE (UNIT=unit_nr, FMT="(1X,A)", ADVANCE="NO") """"//TRIM(val%c_val(i))//"""" l = l + LEN_TRIM(val%c_val(i)) + 3 ELSE IF (LEN_TRIM(val%c_val(i)) > 0) THEN l = l + LEN_TRIM(val%c_val(i)) - WRITE (unit=unit_nr, fmt='(a)', advance="NO") TRIM(val%c_val(i)) + WRITE (UNIT=unit_nr, FMT="(1X,A)", ADVANCE="NO") """"//TRIM(val%c_val(i))//"""" ELSE l = l + 3 - WRITE (unit=unit_nr, fmt="(a)", advance="NO") '" "' + WRITE (UNIT=unit_nr, FMT="(1X,A)", ADVANCE="NO") '""' END IF END DO ELSE - CPABORT("") + CPABORT("Input value of type not associated") END IF CASE (lchar_t) IF (ASSOCIATED(val%c_val)) THEN - l = 0 - DO i = 1, SIZE(val%c_val) - 1 - WRITE (unit=unit_nr, fmt='(a)', advance="NO") val%c_val(i) - END DO - IF (SIZE(val%c_val) > 0) THEN - WRITE (unit=unit_nr, fmt='(a)', advance="NO") TRIM(val%c_val(SIZE(val%c_val))) - END IF + SELECT CASE (SIZE(val%c_val)) + CASE (1) + WRITE (UNIT=unit_nr, FMT='(1X,A)', ADVANCE="NO") TRIM(val%c_val(1)) + CASE (2) + WRITE (UNIT=unit_nr, FMT='(1X,A)', ADVANCE="NO") val%c_val(1) + WRITE (UNIT=unit_nr, FMT='(A)', ADVANCE="NO") TRIM(val%c_val(2)) + CASE (3:) + WRITE (UNIT=unit_nr, FMT='(1X,A)', ADVANCE="NO") val%c_val(1) + DO i = 2, SIZE(val%c_val) - 1 + WRITE (UNIT=unit_nr, FMT="(A)", ADVANCE="NO") val%c_val(i) + END DO + WRITE (UNIT=unit_nr, FMT='(A)', ADVANCE="NO") TRIM(val%c_val(SIZE(val%c_val))) + END SELECT ELSE - CPABORT("") + CPABORT("Input value of type not associated") END IF CASE (enum_t) IF (ASSOCIATED(val%i_val)) THEN @@ -589,31 +607,33 @@ CONTAINS DO i = 1, SIZE(val%i_val) c_string = enum_i2c(val%enum, val%i_val(i)) IF (l > 10 .AND. l + LEN_TRIM(c_string) > 76) THEN - WRITE (unit=unit_nr, fmt="(' ',A)") default_continuation_character - WRITE (unit=unit_nr, fmt="("//TRIM(myfmt)//")", advance="NO") + WRITE (UNIT=unit_nr, FMT="(1X,A)") default_continuation_character + WRITE (UNIT=unit_nr, FMT="("//TRIM(myfmt)//")", ADVANCE="NO") l = 0 ELSE l = l + LEN_TRIM(c_string) + 3 END IF - WRITE (unit=unit_nr, fmt="(' ',a)", advance="NO") TRIM(c_string) + WRITE (UNIT=unit_nr, FMT="(1X,A)", ADVANCE="NO") TRIM(c_string) END DO ELSE - CPABORT("") + CPABORT("Input value of type not associated") END IF - CASE (no_t) - WRITE (unit=unit_nr, fmt="(' *empty*')", advance="NO") + WRITE (UNIT=unit_nr, FMT="(' *empty*')", ADVANCE="NO") CASE default - CPABORT("unexpected type_of_var for val ") + CPABORT("Unexpected type_of_var for val") END SELECT ELSE - WRITE (unit=unit_nr, fmt="(' *null*')", advance="NO") + WRITE (UNIT=unit_nr, FMT="(1X,A)", ADVANCE="NO") "NULL()" END IF + IF (owns_unit) THEN CALL cp_unit_release(my_unit) DEALLOCATE (my_unit) END IF - WRITE (unit=unit_nr, fmt="()") + + WRITE (UNIT=unit_nr, FMT="()") + END SUBROUTINE val_write ! ************************************************************************************************** @@ -637,8 +657,6 @@ CONTAINS INTEGER :: i, ipos REAL(KIND=dp) :: value -! ------------------------------------------------------------------------- - string = "" IF (ASSOCIATED(val)) THEN @@ -647,7 +665,7 @@ CONTAINS CASE (logical_t) IF (ASSOCIATED(val%l_val)) THEN DO i = 1, SIZE(val%l_val) - WRITE (UNIT=string(2*i - 1:), FMT="(L2)") val%l_val(i) + WRITE (UNIT=string(2*i - 1:), FMT="(1X,L1)") val%l_val(i) END DO ELSE CPABORT("") @@ -716,6 +734,7 @@ CONTAINS !> \author fawzi ! ************************************************************************************************** SUBROUTINE val_duplicate(val_in, val_out) + TYPE(val_type), POINTER :: val_in, val_out CPASSERT(ASSOCIATED(val_in)) @@ -743,6 +762,7 @@ CONTAINS ALLOCATE (val_out%c_val(SIZE(val_in%c_val))) val_out%c_val = val_in%c_val END IF + END SUBROUTINE val_duplicate END MODULE input_val_types diff --git a/src/input_cp2k_restarts_util.F b/src/input_cp2k_restarts_util.F index c86ebb1f5a..44da5eb041 100644 --- a/src/input_cp2k_restarts_util.F +++ b/src/input_cp2k_restarts_util.F @@ -112,9 +112,11 @@ CONTAINS END IF NULLIFY (my_val) END DO + velocity_section%values(ik, 1)%list => vals CALL timestop(handle) + END SUBROUTINE section_velocity_val_set END MODULE input_cp2k_restarts_util diff --git a/src/input_restart_force_eval.F b/src/input_restart_force_eval.F index a7cd2059fd..ab4f42f678 100644 --- a/src/input_restart_force_eval.F +++ b/src/input_restart_force_eval.F @@ -6,6 +6,7 @@ !--------------------------------------------------------------------------------------------------! MODULE input_restart_force_eval + USE atomic_kind_list_types, ONLY: atomic_kind_list_type USE atomic_kind_types, ONLY: get_atomic_kind USE cell_types, ONLY: cell_type,& @@ -82,6 +83,7 @@ CONTAINS ! ************************************************************************************************** SUBROUTINE update_force_eval(force_env, root_section, & write_binary_restart_file, respa) + TYPE(force_env_type), POINTER :: force_env TYPE(section_vals_type), POINTER :: root_section LOGICAL, INTENT(IN) :: write_binary_restart_file @@ -200,6 +202,7 @@ CONTAINS !> \author Teodoro Laino ! ************************************************************************************************** SUBROUTINE update_qmmm(qmmm_section, force_env) + TYPE(section_vals_type), POINTER :: qmmm_section TYPE(force_env_type), POINTER :: force_env @@ -288,6 +291,7 @@ CONTAINS ! ************************************************************************************************** SUBROUTINE update_subsys(subsys_section, force_env, skip_vel_section, & write_binary_restart_file) + TYPE(section_vals_type), POINTER :: subsys_section TYPE(force_env_type), POINTER :: force_env LOGICAL, INTENT(IN) :: skip_vel_section, & @@ -429,7 +433,9 @@ CONTAINS CALL update_quadrupoles_section(multipoles%quadrupoles, work_section) END IF END IF + CALL timestop(handle) + END SUBROUTINE update_subsys ! ************************************************************************************************** @@ -439,6 +445,7 @@ CONTAINS !> \author Ole Schuett ! ************************************************************************************************** SUBROUTINE update_cell_section(cell, cell_section) + TYPE(cell_type), POINTER :: cell TYPE(section_vals_type), POINTER :: cell_section @@ -476,6 +483,7 @@ CONTAINS CALL section_vals_val_unset(cell_section, "ALPHA_BETA_GAMMA") CALL timestop(handle) + END SUBROUTINE update_cell_section ! ************************************************************************************************** @@ -493,6 +501,7 @@ CONTAINS ! ************************************************************************************************** SUBROUTINE section_coord_val_set(coord_section, particles, molecules, conv_factor, & scale, cell, shell) + TYPE(section_vals_type), POINTER :: coord_section TYPE(particle_list_type), POINTER :: particles TYPE(molecule_list_type), POINTER :: molecules @@ -548,8 +557,8 @@ CONTAINS ELSE s = s*conv_factor END IF - WRITE (UNIT=line, FMT="(A,3(1X,ES25.16),1X,I0)") & - TRIM(name), s(1:3), particles%els(irk)%atom_index + WRITE (UNIT=line, FMT="(T7,A,3ES25.16E3,1X,I0)") & + TRIM(ADJUSTL(name)), s(1:3), particles%els(irk)%atom_index CALL val_create(my_val, lc_val=line) IF (Nlist /= 0) THEN IF (irk == 1) THEN @@ -591,11 +600,11 @@ CONTAINS s = s*conv_factor END IF IF (LEN_TRIM(my_tag) > 0) THEN - WRITE (UNIT=line, FMT="(A,3(1X,ES25.16),1X,A,1X,I0)") & - TRIM(name), s(1:3), TRIM(my_tag), imol + WRITE (UNIT=line, FMT="(T7,A,3ES25.16E3,1X,A,1X,I0)") & + TRIM(ADJUSTL(name)), s(1:3), TRIM(my_tag), imol ELSE - WRITE (UNIT=line, FMT="(A,3(1X,ES25.16))") & - TRIM(name), s(1:3) + WRITE (UNIT=line, FMT="(T7,A,3ES25.16E3)") & + TRIM(ADJUSTL(name)), s(1:3) END IF CALL val_create(my_val, lc_val=line) @@ -622,9 +631,11 @@ CONTAINS NULLIFY (my_val) END IF END DO + coord_section%values(ik, 1)%list => vals CALL timestop(handle) + END SUBROUTINE section_coord_val_set ! ************************************************************************************************** @@ -701,6 +712,7 @@ CONTAINS dipoles_section%values(ik, 1)%list => vals CALL timestop(handle) + END SUBROUTINE update_dipoles_section ! ************************************************************************************************** @@ -780,9 +792,11 @@ CONTAINS END IF NULLIFY (my_val) END DO + quadrupoles_section%values(ik, 1)%list => vals CALL timestop(handle) + END SUBROUTINE update_quadrupoles_section ! ************************************************************************************************** @@ -855,14 +869,14 @@ CONTAINS r(1:3) = particles%els(iparticle)%r(1:3)*conv_factor END IF IF (core_or_shell) THEN - WRITE (UNIT=output_unit, FMT="(A,3(1X,ES25.16),1X,I0)") & + WRITE (UNIT=output_unit, FMT="(A,3ES25.16E3,1X,I0)") & TRIM(ADJUSTL(kind_name)), r(1:3), particles%els(iparticle)%atom_index ELSE IF (LEN_TRIM(tag) > 0) THEN - WRITE (UNIT=output_unit, FMT="(A,3(1X,ES25.16),1X,A,1X,I0)") & + WRITE (UNIT=output_unit, FMT="(A,3ES25.16E3,1X,A,1X,I0)") & TRIM(ADJUSTL(kind_name)), r(1:3), TRIM(tag), imolecule ELSE - WRITE (UNIT=output_unit, FMT="(A,3(1X,ES25.16))") & + WRITE (UNIT=output_unit, FMT="(A,3ES25.16E3)") & TRIM(ADJUSTL(kind_name)), r(1:3) END IF END IF diff --git a/src/motion/input_cp2k_restarts.F b/src/motion/input_cp2k_restarts.F index 7ddcec168f..bd85b34654 100644 --- a/src/motion/input_cp2k_restarts.F +++ b/src/motion/input_cp2k_restarts.F @@ -11,6 +11,7 @@ !> 01.2006 [created] Teodoro Laino ! ************************************************************************************************** MODULE input_cp2k_restarts + USE al_system_types, ONLY: al_system_type USE atomic_kind_list_types, ONLY: atomic_kind_list_type USE averages_types, ONLY: average_quantities_type @@ -497,6 +498,7 @@ CONTAINS SUBROUTINE update_motion(motion_section, md_env, force_env, logger, & coords, vels, pint_env, helium_env, save_mem, & write_binary_restart_file) + TYPE(section_vals_type), POINTER :: motion_section TYPE(md_environment_type), OPTIONAL, POINTER :: md_env TYPE(force_env_type), POINTER :: force_env @@ -1511,6 +1513,7 @@ CONTAINS !> \author Teodoro Laino ! ************************************************************************************************** SUBROUTINE dump_csvr_restart_info(csvr, para_env, csvr_section) + TYPE(csvr_system_type), POINTER :: csvr TYPE(mp_para_env_type), POINTER :: para_env TYPE(section_vals_type), POINTER :: csvr_section @@ -1575,6 +1578,7 @@ CONTAINS !> \author Teodoro Laino ! ************************************************************************************************** SUBROUTINE dump_al_restart_info(al, para_env, al_section) + TYPE(al_system_type), POINTER :: al TYPE(mp_para_env_type), POINTER :: para_env TYPE(section_vals_type), POINTER :: al_section @@ -1629,6 +1633,7 @@ CONTAINS !> \author MI ! ************************************************************************************************** SUBROUTINE dump_gle_restart_info(gle, para_env, gle_section) + TYPE(gle_type), POINTER :: gle TYPE(mp_para_env_type), POINTER :: para_env TYPE(section_vals_type), POINTER :: gle_section @@ -1747,6 +1752,7 @@ CONTAINS !> \author Teodoro Laino ! ************************************************************************************************** SUBROUTINE collect_nose_restart_info(nhc, para_env, eta, veta, fnhc, mnhc) + TYPE(lnhc_parameters_type), POINTER :: nhc TYPE(mp_para_env_type), POINTER :: para_env REAL(KIND=dp), DIMENSION(:), POINTER :: eta, veta, fnhc, mnhc @@ -1976,7 +1982,9 @@ CONTAINS END IF NULLIFY (my_val) END DO + coord_section%values(ik, 1)%list => vals + END SUBROUTINE section_neb_coord_val_set ! ************************************************************************************************** @@ -1991,6 +1999,7 @@ CONTAINS !> \author Teodoro Laino ! ************************************************************************************************** SUBROUTINE set_template_restart(work_section, eta, veta, fnhc, mnhc) + TYPE(section_vals_type), POINTER :: work_section REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: eta, veta, fnhc, mnhc @@ -2097,7 +2106,9 @@ CONTAINS END IF NULLIFY (my_val) END DO + ss_section%values(ik, 1)%list => vals + END SUBROUTINE meta_hills_val_set_ss ! ************************************************************************************************** @@ -2165,7 +2176,9 @@ CONTAINS END IF NULLIFY (my_val) END DO + ds_section%values(ik, 1)%list => vals + END SUBROUTINE meta_hills_val_set_ds ! ************************************************************************************************** @@ -2229,7 +2242,9 @@ CONTAINS END IF NULLIFY (my_val) END DO + ww_section%values(ik, 1)%list => vals + END SUBROUTINE meta_hills_val_set_ww ! ************************************************************************************************** @@ -2850,6 +2865,7 @@ CONTAINS !> unit_number: Logical unit number of the file written to ! ************************************************************************************************** SUBROUTINE stop_write(object, unit_number) + CHARACTER(LEN=*), INTENT(IN) :: object INTEGER, INTENT(IN) :: unit_number diff --git a/src/qs_kind_types.F b/src/qs_kind_types.F index 4999dd0e2a..b9f93ca8c1 100644 --- a/src/qs_kind_types.F +++ b/src/qs_kind_types.F @@ -1847,7 +1847,7 @@ CONTAINS END IF END IF END IF - !Beta spin + ! Beta spin NULLIFY (spin_section) spin_section => section_vals_get_subs_vals(bs_section, "BETA") CALL section_vals_get(spin_section, explicit=explicit) diff --git a/src/rpa_gw.F b/src/rpa_gw.F index 37ba48abf6..2a875c2297 100644 --- a/src/rpa_gw.F +++ b/src/rpa_gw.F @@ -67,8 +67,6 @@ MODULE rpa_gw dbt_get_block, dbt_get_info, dbt_iterator_blocks_left, dbt_iterator_next_block, & dbt_iterator_start, dbt_iterator_stop, dbt_iterator_type, dbt_nblks_total, & dbt_pgrid_create, dbt_pgrid_destroy, dbt_pgrid_type, dbt_type - USE external_potential_soc_parameters,ONLY: get_kprj_SOC_parameters - USE external_potential_types, ONLY: gth_potential_type USE hfx_types, ONLY: block_ind_type,& dealloc_containers,& hfx_compression_type @@ -77,9 +75,7 @@ MODULE rpa_gw ri_rpa_g0w0_crossing_bisection,& ri_rpa_g0w0_crossing_newton,& ri_rpa_g0w0_crossing_z_shot,& - soc_lda,& - soc_none,& - soc_pbe + soc_none USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type USE kinds, ONLY: default_path_length,& @@ -1525,9 +1521,9 @@ CONTAINS END IF - ! decide whether to add spin-orbit splitting of bands, spin-orbit coupling strength comes from + ! Decide whether to add spin-orbit splitting of bands, spin-orbit coupling strength comes from ! Hartwigsen parametrization (1999) of GTH pseudopotentials - IF (mp2_env%ri_g0w0%soc_type .NE. soc_none) THEN + IF (mp2_env%ri_g0w0%soc_type /= soc_none) THEN CALL calculate_and_print_soc(qs_env, Eigenval_scf, Eigenval_scf, gw_corr_lev_occ, gw_corr_lev_virt, & homo, unit_nr, do_soc_gw=.FALSE., do_soc_scf=.TRUE.) CALL calculate_and_print_soc(qs_env, Eigenval, Eigenval_scf, gw_corr_lev_occ, gw_corr_lev_virt, & @@ -1589,9 +1585,8 @@ CONTAINS CHARACTER(LEN=*), PARAMETER :: routineN = 'calculate_and_print_soc' - CHARACTER(LEN=2) :: element_symbol - INTEGER :: handle, i_dim, i_glob, i_row, ikind, ikp, j_col, j_glob, n_level_gw, nao, & - ncol_local, nder, nkind, nkp_self_energy, nrow_local, periodic(3), size_real_space + INTEGER :: handle, i_dim, i_glob, i_row, ikp, j_col, j_glob, n_level_gw, nao, ncol_local, & + nder, nkind, nkp_self_energy, nrow_local, periodic(3), size_real_space INTEGER, ALLOCATABLE, DIMENSION(:) :: index0 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices LOGICAL :: calculate_forces, use_virial @@ -1611,7 +1606,6 @@ CONTAINS matrix_dummy, matrix_l, & matrix_pot_dummy TYPE(dft_control_type), POINTER :: dft_control - TYPE(gth_potential_type), POINTER :: gth_potential TYPE(kpoint_type), POINTER :: kpoints_Sigma TYPE(mp_para_env_type), POINTER :: para_env TYPE(neighbor_list_set_p_type), DIMENSION(:), & @@ -1639,30 +1633,6 @@ CONTAINS nkind=nkind, & scf_control=scf_control) - DO ikind = 1, nkind - - CALL get_qs_kind(qs_kind_set(ikind), gth_potential=gth_potential, element_symbol=element_symbol) - - IF (.NOT. ASSOCIATED(gth_potential%kprj_ppnl)) THEN - ! write SOC parameters to gth_potential%kprj_ppnl - ALLOCATE (gth_potential%kprj_ppnl(0:6, 0:6, 0:6)) - gth_potential%kprj_ppnl(:, :, :) = 0.0_dp - - ALLOCATE (gth_potential%wprj_ppnl(0:100, 0:100)) - gth_potential%wprj_ppnl(:, :) = 0.0_dp - END IF - - SELECT CASE (qs_env%mp2_env%ri_g0w0%soc_type) - CASE (soc_lda) - CALL get_kprj_SOC_parameters(gth_potential, "LDA", element_symbol) - CASE (soc_pbe) - CALL get_kprj_SOC_parameters(gth_potential, "PBE", element_symbol) - CASE DEFAULT - CPABORT("Unknown SOC type.") - END SELECT - - END DO - calculate_forces = .FALSE. use_virial = .FALSE. nder = 0 @@ -1911,22 +1881,6 @@ CONTAINS CALL cp_cfm_release(cfm_mat_work_double) DEALLOCATE (eigenvalues) -! JW FOR LATER: READING SOC PARAMETERS FROM FILE -! -! CALL init_potential(qs_kind%gth_potential) -! CALL allocate_potential(qs_kind%gth_potential) -! CALL read_potential(qs_kind%element_symbol, potential_name, & -! qs_kind%gth_potential, zeff_correction, para_env, & -! potential_file_name, potential_section, update_input) -! -! nkind = SIZE(qs_kind_set) -! -! DO ikind = 1, nkind -! IF (ASSOCIATED(qs_kind_set(ikind)%gth_potential)) THEN -! CALL deallocate_potential(qs_kind_set(ikind)%gth_potential) -! END IF -! END DO - CALL timestop(handle) END SUBROUTINE calculate_and_print_soc diff --git a/src/subsys/external_potential_soc_parameters.F b/src/subsys/external_potential_soc_parameters.F deleted file mode 100644 index 2d2559e8ec..0000000000 --- a/src/subsys/external_potential_soc_parameters.F +++ /dev/null @@ -1,2157 +0,0 @@ -!--------------------------------------------------------------------------------------------------! -! CP2K: A general program to perform molecular dynamics simulations ! -! Copyright 2000-2023 CP2K developers group ! -! ! -! SPDX-License-Identifier: GPL-2.0-or-later ! -!--------------------------------------------------------------------------------------------------! - -! ************************************************************************************************** -!> \brief SOC parameters of Hartwigsten-Goedecker-Hutter pseudopotentials -!> (temporary file before storage of SOC parameters in data directory) -!> \par History -!> 06.2023 created [Jan Wilhelm] -! ************************************************************************************************** -MODULE external_potential_soc_parameters - USE external_potential_types, ONLY: gth_potential_type,& - init_potential - USE kinds, ONLY: dp -#include "../base/base_uses.f90" - - IMPLICIT NONE - - PRIVATE - - CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'external_potential_soc_parameters' - - PUBLIC :: get_kprj_SOC_parameters - -CONTAINS - -! ************************************************************************************************** -!> \brief ... -!> \param gth_potential ... -!> \param xc_functional ... -!> \param element_symbol ... -! ************************************************************************************************** - SUBROUTINE get_kprj_SOC_parameters(gth_potential, xc_functional, element_symbol) - - TYPE(gth_potential_type), POINTER :: gth_potential - CHARACTER(LEN=*) :: xc_functional - CHARACTER(LEN=2) :: element_symbol - - CHARACTER(LEN=*), PARAMETER :: routineN = 'get_kprj_SOC_parameters' - - INTEGER :: charge, handle - - CALL timeset(routineN, handle) - - charge = NINT(gth_potential%zeff) - - gth_potential%kprj_ppnl(:, :, :) = 0.0_dp - gth_potential%wprj_ppnl(:, :) = 0.0_dp - - SELECT CASE (xc_functional) - CASE ("LDA") - CALL get_kprj_SOC_parameters_LDA(gth_potential, element_symbol, charge) - CASE ("PBE") - CALL get_kprj_SOC_parameters_PBE(gth_potential, element_symbol, charge) - CASE DEFAULT - CPABORT("Unknown xc functional in SOC part of pseudopotential.") - END SELECT - - ! write SOC parameters from kprj_ppnl into wprj_ppnl - CALL init_potential(gth_potential) - - CALL timestop(handle) - - END SUBROUTINE get_kprj_SOC_parameters - -! ************************************************************************************************** -!> \brief ... -!> \param gth_potential ... -!> \param element_symbol ... -!> \param charge ... -! ************************************************************************************************** - SUBROUTINE get_kprj_SOC_parameters_LDA(gth_potential, element_symbol, charge) - - TYPE(gth_potential_type), POINTER :: gth_potential - CHARACTER(LEN=2) :: element_symbol - INTEGER :: charge - - CHARACTER(LEN=*), PARAMETER :: routineN = 'get_kprj_SOC_parameters_LDA' - - INTEGER :: handle - - CALL timeset(routineN, handle) - - IF (element_symbol == "Ag" .AND. charge == 1) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.01969167_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.00288247_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.00288247_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.00682116_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00945505_dp - - ELSE IF (element_symbol == "Ag" .AND. charge == 11) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.20186901_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.13510134_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.13510134_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.31970813_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.04519317_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.02273792_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.02273792_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.05156476_dp - - ELSE IF (element_symbol == "Ag" .AND. charge == 19) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.26670728_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.68349949_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.68349949_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.80872750_dp - gth_potential%kprj_ppnl(1, 1, 2) = -0.03218230_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.06201267_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.06201267_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.07031576_dp - - ELSE IF (element_symbol == "Al" .AND. charge == 3) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.00615404_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.00166789_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.00166789_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.00394694_dp - - ELSE IF (element_symbol == "Ar" .AND. charge == 8) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.01639467_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.01232694_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.01232694_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.02917087_dp - - ELSE IF (element_symbol == "As" .AND. charge == 5) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.05246616_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.00868894_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.00868894_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.02056179_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00427335_dp - - ELSE IF (element_symbol == "At" .AND. charge == 7) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.48077365_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.01477071_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.01477071_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.03495387_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.03754438_dp - - ELSE IF (element_symbol == "Au" .AND. charge == 1) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.03934865_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.05618995_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.05618995_dp - gth_potential%kprj_ppnl(1, 3, 1) = -0.04561301_dp - gth_potential%kprj_ppnl(3, 1, 1) = -0.04561301_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.13296969_dp - gth_potential%kprj_ppnl(2, 3, 1) = 0.10794007_dp - gth_potential%kprj_ppnl(3, 2, 1) = 0.10794007_dp - gth_potential%kprj_ppnl(3, 3, 1) = -0.15342717_dp - - ELSE IF (element_symbol == "Au" .AND. charge == 11) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.96005489_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.54790119_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.54790119_dp - gth_potential%kprj_ppnl(2, 2, 1) = 1.29657086_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.14848354_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.07473921_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.07473921_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.16949260_dp - - ELSE IF (element_symbol == "Au" .AND. charge == 19) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.62807493_dp - gth_potential%kprj_ppnl(1, 2, 1) = 1.81668773_dp - gth_potential%kprj_ppnl(2, 1, 1) = 1.81668773_dp - gth_potential%kprj_ppnl(1, 3, 1) = -1.65141098_dp - gth_potential%kprj_ppnl(3, 1, 1) = -1.65141098_dp - gth_potential%kprj_ppnl(2, 2, 1) = -4.89888134_dp - gth_potential%kprj_ppnl(2, 3, 1) = 3.90795165_dp - gth_potential%kprj_ppnl(3, 2, 1) = 3.90795165_dp - gth_potential%kprj_ppnl(3, 3, 1) = -2.77740200_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.18880114_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.03175114_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.03175114_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.03600240_dp - - ELSE IF (element_symbol == "B " .AND. charge == 3) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.00087786_dp - - ELSE IF (element_symbol == "Ba" .AND. charge == 10) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.41508327_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.25344615_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.25344615_dp - gth_potential%kprj_ppnl(1, 3, 1) = 0.27561093_dp - gth_potential%kprj_ppnl(3, 1, 1) = 0.27561093_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.59976305_dp - gth_potential%kprj_ppnl(2, 3, 1) = -0.65221449_dp - gth_potential%kprj_ppnl(3, 2, 1) = -0.65221449_dp - gth_potential%kprj_ppnl(3, 3, 1) = 0.92706460_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01766026_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.00615085_dp - - ELSE IF (element_symbol == "Ba" .AND. charge == 2) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.04101721_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.03752472_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.03752472_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.08879970_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00532055_dp - - ELSE IF (element_symbol == "Be" .AND. charge == 2) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.00012877_dp - - ELSE IF (element_symbol == "Bi" .AND. charge == 5) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.30531353_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.00977575_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.00977575_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.02313366_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.02921737_dp - - ELSE IF (element_symbol == "Br" .AND. charge == 7) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.07400663_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.02906775_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.02906775_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.06878684_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00714446_dp - - ELSE IF (element_symbol == "C " .AND. charge == 4) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.00410365_dp - - ELSE IF (element_symbol == "Ca" .AND. charge == 10) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.02170091_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.02394376_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.02394376_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.05666128_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00037106_dp - - ELSE IF (element_symbol == "Ca" .AND. charge == 2) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.00336201_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.00540007_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.00540007_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.01277891_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00081449_dp - - ELSE IF (element_symbol == "Cd" .AND. charge == 12) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.24140932_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.15923958_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.15923958_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.37682962_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.04932879_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.02594377_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.02594377_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.05883495_dp - - ELSE IF (element_symbol == "Cd" .AND. charge == 2) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.03771366_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.00084877_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.00084877_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.00200856_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00310866_dp - - ELSE IF (element_symbol == "Ce" .AND. charge == 12) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.55905862_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.30893198_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.30893198_dp - gth_potential%kprj_ppnl(1, 3, 1) = 0.22367871_dp - gth_potential%kprj_ppnl(3, 1, 1) = 0.22367871_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.73792420_dp - gth_potential%kprj_ppnl(2, 3, 1) = -0.52932045_dp - gth_potential%kprj_ppnl(3, 2, 1) = -0.52932045_dp - gth_potential%kprj_ppnl(3, 3, 1) = 0.37619085_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01403180_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.00781271_dp - - ELSE IF (element_symbol == "Cl" .AND. charge == 7) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.01002014_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.01089588_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.01089588_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.02578435_dp - - ELSE IF (element_symbol == "Co" .AND. charge == 17) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.20791470_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.04574353_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.04574353_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.10824895_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01147529_dp - - ELSE IF (element_symbol == "Co" .AND. charge == 9) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.01752129_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.02483306_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.02483306_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.05876575_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00713682_dp - - ELSE IF (element_symbol == "Cr" .AND. charge == 14) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.16978070_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.00017378_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.00017378_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.00041123_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00900712_dp - - ELSE IF (element_symbol == "Cr" .AND. charge == 6) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.01317649_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.01505450_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.01505450_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.03562545_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00351409_dp - - ELSE IF (element_symbol == "Cs" .AND. charge == 1) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.10762747_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.05837136_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.05837136_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.13813185_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00325918_dp - - ELSE IF (element_symbol == "Cs" .AND. charge == 9) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -2.74852756_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.76700684_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.76700684_dp - gth_potential%kprj_ppnl(1, 3, 1) = 0.35818758_dp - gth_potential%kprj_ppnl(3, 1, 1) = 0.35818758_dp - gth_potential%kprj_ppnl(2, 2, 1) = 1.81506946_dp - gth_potential%kprj_ppnl(2, 3, 1) = -0.84762652_dp - gth_potential%kprj_ppnl(3, 2, 1) = -0.84762652_dp - gth_potential%kprj_ppnl(3, 3, 1) = 1.20482534_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01084084_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.00475984_dp - - ELSE IF (element_symbol == "Cu" .AND. charge == 1) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.01079247_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.00284563_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.00284563_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.00673399_dp - gth_potential%kprj_ppnl(1, 1, 2) = -0.00073000_dp - - ELSE IF (element_symbol == "Cu" .AND. charge == 11) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.02406730_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.03231927_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.03231927_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.07648136_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01048914_dp - - ELSE IF (element_symbol == "Cu" .AND. charge == 19) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.13410535_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.21399818_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.21399818_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.25320605_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01450302_dp - - ELSE IF (element_symbol == "Dy" .AND. charge == 20) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.12437116_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.56093057_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.56093057_dp - gth_potential%kprj_ppnl(1, 3, 1) = -0.32468735_dp - gth_potential%kprj_ppnl(3, 1, 1) = -0.32468735_dp - gth_potential%kprj_ppnl(2, 2, 1) = 1.32740399_dp - gth_potential%kprj_ppnl(2, 3, 1) = 0.76835051_dp - gth_potential%kprj_ppnl(3, 2, 1) = 0.76835051_dp - gth_potential%kprj_ppnl(3, 3, 1) = -1.09214158_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.05828571_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.01793827_dp - - ELSE IF (element_symbol == "Er" .AND. charge == 22) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 1.25513474_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.37692191_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.37692191_dp - gth_potential%kprj_ppnl(1, 3, 1) = 0.22288650_dp - gth_potential%kprj_ppnl(3, 1, 1) = 0.22288650_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.89196004_dp - gth_potential%kprj_ppnl(2, 3, 1) = -0.52744572_dp - gth_potential%kprj_ppnl(3, 2, 1) = -0.52744572_dp - gth_potential%kprj_ppnl(3, 3, 1) = 0.74971696_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.09186175_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.02178337_dp - - ELSE IF (element_symbol == "Eu" .AND. charge == 17) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.25225840_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.24692195_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.24692195_dp - gth_potential%kprj_ppnl(1, 3, 1) = -0.14287549_dp - gth_potential%kprj_ppnl(3, 1, 1) = -0.14287549_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.58432399_dp - gth_potential%kprj_ppnl(2, 3, 1) = 0.33810512_dp - gth_potential%kprj_ppnl(3, 2, 1) = 0.33810512_dp - gth_potential%kprj_ppnl(3, 3, 1) = -0.48058621_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.05102753_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.01326718_dp - - ELSE IF (element_symbol == "F " .AND. charge == 7) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.01510589_dp - - ELSE IF (element_symbol == "Fe" .AND. charge == 16) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.20145020_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.03204342_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.03204342_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.07582857_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01032228_dp - - ELSE IF (element_symbol == "Fe" .AND. charge == 8) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.01490858_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.02104142_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.02104142_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.04979310_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00572210_dp - - ELSE IF (element_symbol == "Ga" .AND. charge == 13) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.07436967_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.04610490_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.04610490_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.05455205_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01550429_dp - - ELSE IF (element_symbol == "Ga" .AND. charge == 3) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.02960710_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.00036899_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.00036899_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.00087320_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00148617_dp - - ELSE IF (element_symbol == "Gd" .AND. charge == 18) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.53553977_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.00930685_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.00930685_dp - gth_potential%kprj_ppnl(1, 3, 1) = -0.01614340_dp - gth_potential%kprj_ppnl(3, 1, 1) = -0.01614340_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.02202404_dp - gth_potential%kprj_ppnl(2, 3, 1) = 0.03820226_dp - gth_potential%kprj_ppnl(3, 2, 1) = 0.03820226_dp - gth_potential%kprj_ppnl(3, 3, 1) = -0.05430110_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.05312761_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.01466612_dp - - ELSE IF (element_symbol == "Ge" .AND. charge == 4) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.04398121_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.00414190_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.00414190_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.00980152_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00291785_dp - - ELSE IF (element_symbol == "Hf" .AND. charge == 12) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.60750427_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.14014208_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.14014208_dp - gth_potential%kprj_ppnl(1, 3, 1) = -0.03597879_dp - gth_potential%kprj_ppnl(3, 1, 1) = -0.03597879_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.33163669_dp - gth_potential%kprj_ppnl(2, 3, 1) = 0.08514135_dp - gth_potential%kprj_ppnl(3, 2, 1) = 0.08514135_dp - gth_potential%kprj_ppnl(3, 3, 1) = -0.12102083_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.22211861_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.05348066_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.05348066_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.12128275_dp - - ELSE IF (element_symbol == "Hg" .AND. charge == 12) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.08498860_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.03075146_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.03075146_dp - gth_potential%kprj_ppnl(1, 3, 1) = 0.19423658_dp - gth_potential%kprj_ppnl(3, 1, 1) = 0.19423658_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.07277124_dp - gth_potential%kprj_ppnl(2, 3, 1) = -0.45964764_dp - gth_potential%kprj_ppnl(3, 2, 1) = -0.45964764_dp - gth_potential%kprj_ppnl(3, 3, 1) = 0.65334804_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.15575928_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.05392128_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.05392128_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.12228196_dp - - ELSE IF (element_symbol == "Hg" .AND. charge == 2) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.09232980_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.00047238_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.00047238_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.00111786_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.02093075_dp - - ELSE IF (element_symbol == "Ho" .AND. charge == 21) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.89594677_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.11627162_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.11627162_dp - gth_potential%kprj_ppnl(1, 3, 1) = 0.06116207_dp - gth_potential%kprj_ppnl(3, 1, 1) = 0.06116207_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.27514887_dp - gth_potential%kprj_ppnl(2, 3, 1) = -0.14473587_dp - gth_potential%kprj_ppnl(3, 2, 1) = -0.14473587_dp - gth_potential%kprj_ppnl(3, 3, 1) = 0.20572910_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.06948258_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.01983007_dp - - ELSE IF (element_symbol == "I " .AND. charge == 7) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.21396743_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.03943200_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.03943200_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.09331314_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01018039_dp - - ELSE IF (element_symbol == "In" .AND. charge == 13) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.30648842_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.20259839_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.20259839_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.47943530_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.05876513_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.03237261_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.03237261_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.07341418_dp - - ELSE IF (element_symbol == "In" .AND. charge == 3) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.06636653_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.00235065_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.00235065_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.00556265_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00444800_dp - - ELSE IF (element_symbol == "Ir" .AND. charge == 17) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.93012073_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.16052213_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.16052213_dp - gth_potential%kprj_ppnl(1, 3, 1) = -0.07810385_dp - gth_potential%kprj_ppnl(3, 1, 1) = -0.07810385_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.37986468_dp - gth_potential%kprj_ppnl(2, 3, 1) = 0.18482745_dp - gth_potential%kprj_ppnl(3, 2, 1) = 0.18482745_dp - gth_potential%kprj_ppnl(3, 3, 1) = -0.26271570_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.21951741_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.04945132_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.04945132_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.11214505_dp - - ELSE IF (element_symbol == "Ir" .AND. charge == 9) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.56534735_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.36325582_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.36325582_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.85962018_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.12719880_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.06700352_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.06700352_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.15194970_dp - - ELSE IF (element_symbol == "K " .AND. charge == 1) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.00434261_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.00433626_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.00433626_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.01026146_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00035395_dp - - ELSE IF (element_symbol == "K " .AND. charge == 9) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.01579489_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.02067379_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.02067379_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.04892313_dp - - ELSE IF (element_symbol == "Kr" .AND. charge == 8) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.08701098_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.03634480_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.03634480_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.08600750_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00926681_dp - - ELSE IF (element_symbol == "La" .AND. charge == 11) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.52462281_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.01305818_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.01305818_dp - gth_potential%kprj_ppnl(1, 3, 1) = 0.04223862_dp - gth_potential%kprj_ppnl(3, 1, 1) = 0.04223862_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.03090129_dp - gth_potential%kprj_ppnl(2, 3, 1) = -0.09995482_dp - gth_potential%kprj_ppnl(3, 2, 1) = -0.09995482_dp - gth_potential%kprj_ppnl(3, 3, 1) = 0.14207685_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.02089998_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.00719271_dp - - ELSE IF (element_symbol == "Li" .AND. charge == 1) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.00001876_dp - - ELSE IF (element_symbol == "Lu" .AND. charge == 25) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.15245040_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.58967098_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.58967098_dp - gth_potential%kprj_ppnl(1, 3, 1) = -0.36827142_dp - gth_potential%kprj_ppnl(3, 1, 1) = -0.36827142_dp - gth_potential%kprj_ppnl(2, 2, 1) = 1.39541622_dp - gth_potential%kprj_ppnl(2, 3, 1) = 0.87148924_dp - gth_potential%kprj_ppnl(3, 2, 1) = 0.87148924_dp - gth_potential%kprj_ppnl(3, 3, 1) = -1.23874407_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.07213023_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.02800562_dp - - ELSE IF (element_symbol == "Mg" .AND. charge == 10) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.09627735_dp - - ELSE IF (element_symbol == "Mg" .AND. charge == 2) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.00515157_dp - - ELSE IF (element_symbol == "Mn" .AND. charge == 15) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.16418798_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.01664776_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.01664776_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.03939579_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00958994_dp - - ELSE IF (element_symbol == "Mn" .AND. charge == 7) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.01368526_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.01814464_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.01814464_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.04293805_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00453641_dp - - ELSE IF (element_symbol == "Mo" .AND. charge == 14) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.37868133_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.05263679_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.05263679_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.12456138_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01445963_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.00651263_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.00651263_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.01476925_dp - - ELSE IF (element_symbol == "Mo" .AND. charge == 6) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.10412389_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.06503729_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.06503729_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.15390632_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.06897223_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.03333236_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.03333236_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.07559069_dp - - ELSE IF (element_symbol == "N " .AND. charge == 5) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.00313068_dp - - ELSE IF (element_symbol == "Na" .AND. charge == 1) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.00262341_dp - - ELSE IF (element_symbol == "Na" .AND. charge == 9) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.03838599_dp - - ELSE IF (element_symbol == "Nb" .AND. charge == 13) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.24682052_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.03662021_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.03662021_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.08665924_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01406431_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.00531597_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.00531597_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.01205549_dp - - ELSE IF (element_symbol == "Nb" .AND. charge == 5) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.08081558_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.05292491_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.05292491_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.12524320_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.02565344_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.01390823_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.01390823_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.03154090_dp - - ELSE IF (element_symbol == "Nd" .AND. charge == 14) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.21439589_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.46502350_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.46502350_dp - gth_potential%kprj_ppnl(1, 3, 1) = -0.24754787_dp - gth_potential%kprj_ppnl(3, 1, 1) = -0.24754787_dp - gth_potential%kprj_ppnl(2, 2, 1) = 1.10044645_dp - gth_potential%kprj_ppnl(2, 3, 1) = 0.58580517_dp - gth_potential%kprj_ppnl(3, 2, 1) = 0.58580517_dp - gth_potential%kprj_ppnl(3, 3, 1) = -0.83266969_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.61141305_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.00959761_dp - - ELSE IF (element_symbol == "Ne" .AND. charge == 8) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.01033644_dp - - ELSE IF (element_symbol == "Ni" .AND. charge == 10) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.02038398_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.02906079_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.02906079_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.06877038_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00870832_dp - - ELSE IF (element_symbol == "Ni" .AND. charge == 18) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.26957208_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.06061531_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.06061531_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.14344200_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01353850_dp - - ELSE IF (element_symbol == "O " .AND. charge == 6) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.00447578_dp - - ELSE IF (element_symbol == "Os" .AND. charge == 16) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.87081735_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.17447632_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.17447632_dp - gth_potential%kprj_ppnl(1, 3, 1) = -0.04147424_dp - gth_potential%kprj_ppnl(3, 1, 1) = -0.04147424_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.41288633_dp - gth_potential%kprj_ppnl(2, 3, 1) = 0.09814596_dp - gth_potential%kprj_ppnl(3, 2, 1) = 0.09814596_dp - gth_potential%kprj_ppnl(3, 3, 1) = -0.13950571_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.21644008_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.04551632_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.04551632_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.10322131_dp - - ELSE IF (element_symbol == "Os" .AND. charge == 8) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.43074635_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.29654416_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.29654416_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.70175157_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.11694065_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.06162898_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.06162898_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.13976139_dp - - ELSE IF (element_symbol == "P " .AND. charge == 5) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.00254425_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.00756218_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.00756218_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.01789537_dp - - ELSE IF (element_symbol == "Pb" .AND. charge == 4) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.20771072_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.00547158_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.00547158_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.01294813_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.02925557_dp - - ELSE IF (element_symbol == "Pd" .AND. charge == 10) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.13690890_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.09330707_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.09330707_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.22080482_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.03379697_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.02107700_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.02107700_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.04779814_dp - - ELSE IF (element_symbol == "Pd" .AND. charge == 18) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.40698386_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.04680631_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.04680631_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.11076394_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.02037404_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.01178781_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.01178781_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.02673224_dp - - ELSE IF (element_symbol == "Pm" .AND. charge == 15) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.33995543_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.57428953_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.57428953_dp - gth_potential%kprj_ppnl(1, 3, 1) = -0.34066424_dp - gth_potential%kprj_ppnl(3, 1, 1) = -0.34066424_dp - gth_potential%kprj_ppnl(2, 2, 1) = 1.35901707_dp - gth_potential%kprj_ppnl(2, 3, 1) = 0.80615873_dp - gth_potential%kprj_ppnl(3, 2, 1) = 0.80615873_dp - gth_potential%kprj_ppnl(3, 3, 1) = -1.14588259_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.06404352_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.01061852_dp - - ELSE IF (element_symbol == "Po" .AND. charge == 6) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.39635435_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.01329517_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.01329517_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.03146213_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.03388641_dp - - ELSE IF (element_symbol == "Pr" .AND. charge == 13) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.31427984_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.14831690_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.14831690_dp - gth_potential%kprj_ppnl(1, 3, 1) = -0.04912915_dp - gth_potential%kprj_ppnl(3, 1, 1) = -0.04912915_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.35098185_dp - gth_potential%kprj_ppnl(2, 3, 1) = 0.11626078_dp - gth_potential%kprj_ppnl(3, 2, 1) = 0.11626078_dp - gth_potential%kprj_ppnl(3, 3, 1) = -0.16525431_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01090482_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.00854696_dp - - ELSE IF (element_symbol == "Pt" .AND. charge == 10) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.76329581_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.45041788_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.45041788_dp - gth_potential%kprj_ppnl(2, 2, 1) = 1.06588325_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.14691239_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.07465713_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.07465713_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.16930645_dp - - ELSE IF (element_symbol == "Pt" .AND. charge == 18) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 1.01705973_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.14714667_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.14714667_dp - gth_potential%kprj_ppnl(1, 3, 1) = -0.09867767_dp - gth_potential%kprj_ppnl(3, 1, 1) = -0.09867767_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.34821257_dp - gth_potential%kprj_ppnl(2, 3, 1) = 0.23351399_dp - gth_potential%kprj_ppnl(3, 2, 1) = 0.23351399_dp - gth_potential%kprj_ppnl(3, 3, 1) = -0.33191927_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.22647170_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.05042175_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.05042175_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.11434578_dp - - ELSE IF (element_symbol == "Rb" .AND. charge == 1) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.04344330_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.02445691_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.02445691_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.05787561_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00370757_dp - - ELSE IF (element_symbol == "Rb" .AND. charge == 9) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.86737860_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.52295274_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.52295274_dp - gth_potential%kprj_ppnl(2, 2, 1) = 1.23753204_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00868497_dp - - ELSE IF (element_symbol == "Re" .AND. charge == 15) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.78871453_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.20705623_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.20705623_dp - gth_potential%kprj_ppnl(1, 3, 1) = -0.00505749_dp - gth_potential%kprj_ppnl(3, 1, 1) = -0.00505749_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.48998446_dp - gth_potential%kprj_ppnl(2, 3, 1) = 0.01196821_dp - gth_potential%kprj_ppnl(3, 2, 1) = 0.01196821_dp - gth_potential%kprj_ppnl(3, 3, 1) = -0.01701174_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.20973732_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.04535809_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.04535809_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.10286248_dp - - ELSE IF (element_symbol == "Re" .AND. charge == 7) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.37058909_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.26063064_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.26063064_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.61676466_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.11155664_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.05802813_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.05802813_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.13159543_dp - - ELSE IF (element_symbol == "Rh" .AND. charge == 17) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.38962932_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.05191608_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.05191608_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.12285587_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01887482_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.01007017_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.01007017_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.02283699_dp - - ELSE IF (element_symbol == "Rh" .AND. charge == 9) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.11435695_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.08194750_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.08194750_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.19392318_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.13503645_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.05633249_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.05633249_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.12775008_dp - - ELSE IF (element_symbol == "Rn" .AND. charge == 8) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.54989620_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.01004055_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.01004055_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.02376028_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.04548755_dp - - ELSE IF (element_symbol == "Ru" .AND. charge == 16) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.33732182_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.04372298_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.04372298_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.10346747_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01777313_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.00869809_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.00869809_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.01972541_dp - - ELSE IF (element_symbol == "Ru" .AND. charge == 8) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.09545431_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.06941124_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.06941124_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.16425697_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.04665238_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.02725483_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.02725483_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.06180814_dp - - ELSE IF (element_symbol == "S " .AND. charge == 6) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.00537161_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.00932309_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.00932309_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.02206245_dp - - ELSE IF (element_symbol == "Sb" .AND. charge == 5) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.13922153_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.00993605_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.00993605_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.02351298_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00943232_dp - - ELSE IF (element_symbol == "Sc" .AND. charge == 11) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.08305262_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.03930672_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.03930672_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.09301668_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00481191_dp - - ELSE IF (element_symbol == "Sc" .AND. charge == 3) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.00846271_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.00883730_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.00883730_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.02091287_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00142986_dp - - ELSE IF (element_symbol == "Se" .AND. charge == 6) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.06219585_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.02742836_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.02742836_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.06490734_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00578395_dp - - ELSE IF (element_symbol == "Si" .AND. charge == 4) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.00037280_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.00610073_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.00610073_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.01443697_dp - - ELSE IF (element_symbol == "Sm" .AND. charge == 16) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.24029994_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.50745883_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.50745883_dp - gth_potential%kprj_ppnl(1, 3, 1) = -0.31336038_dp - gth_potential%kprj_ppnl(3, 1, 1) = -0.31336038_dp - gth_potential%kprj_ppnl(2, 2, 1) = 1.20086678_dp - gth_potential%kprj_ppnl(2, 3, 1) = 0.74154601_dp - gth_potential%kprj_ppnl(3, 2, 1) = 0.74154601_dp - gth_potential%kprj_ppnl(3, 3, 1) = -1.05404138_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.06335216_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.01192432_dp - - ELSE IF (element_symbol == "Sn" .AND. charge == 4) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.10393057_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.00213712_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.00213712_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.00505735_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00706571_dp - - ELSE IF (element_symbol == "Sr" .AND. charge == 10) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.57626460_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.41837761_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.41837761_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.99006212_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00899140_dp - - ELSE IF (element_symbol == "Sr" .AND. charge == 2) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.00402188_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.00938423_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.00938423_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.02220714_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00284555_dp - - ELSE IF (element_symbol == "Ta" .AND. charge == 13) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.64999172_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.14214268_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.14214268_dp - gth_potential%kprj_ppnl(1, 3, 1) = -0.03012256_dp - gth_potential%kprj_ppnl(3, 1, 1) = -0.03012256_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.33637097_dp - gth_potential%kprj_ppnl(2, 3, 1) = 0.07128298_dp - gth_potential%kprj_ppnl(3, 2, 1) = 0.07128298_dp - gth_potential%kprj_ppnl(3, 3, 1) = -0.10132239_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.20534356_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.04513357_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.04513357_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.10235332_dp - - ELSE IF (element_symbol == "Ta" .AND. charge == 5) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.48563525_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.29375358_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.29375358_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.69514785_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.08671559_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.04173012_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.04173012_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.09463501_dp - - ELSE IF (element_symbol == "Tb" .AND. charge == 19) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.00872499_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.48343103_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.48343103_dp - gth_potential%kprj_ppnl(1, 3, 1) = -0.25579926_dp - gth_potential%kprj_ppnl(3, 1, 1) = -0.25579926_dp - gth_potential%kprj_ppnl(2, 2, 1) = 1.14400661_dp - gth_potential%kprj_ppnl(2, 3, 1) = 0.60533153_dp - gth_potential%kprj_ppnl(3, 2, 1) = 0.60533153_dp - gth_potential%kprj_ppnl(3, 3, 1) = -0.86042467_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.05175355_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.01619671_dp - - ELSE IF (element_symbol == "Tc" .AND. charge == 15) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.34079130_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.02786799_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.02786799_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.06594771_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01578982_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.00726905_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.00726905_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.01648465_dp - - ELSE IF (element_symbol == "Tc" .AND. charge == 7) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.08075975_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.05944302_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.05944302_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.14066787_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.02602474_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.01842157_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.01842157_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.04177619_dp - - ELSE IF (element_symbol == "Te" .AND. charge == 6) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.17299713_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.02139985_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.02139985_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.05064130_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01080862_dp - - ELSE IF (element_symbol == "Ti" .AND. charge == 12) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.12239544_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.02427591_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.02427591_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.05744728_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00582242_dp - - ELSE IF (element_symbol == "Ti" .AND. charge == 4) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.00933253_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.01068729_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.01068729_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.02529075_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00200953_dp - - ELSE IF (element_symbol == "Tl" .AND. charge == 13) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.01223345_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.01338045_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.01338045_dp - gth_potential%kprj_ppnl(1, 3, 1) = 0.30299168_dp - gth_potential%kprj_ppnl(3, 1, 1) = 0.30299168_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.03166391_dp - gth_potential%kprj_ppnl(2, 3, 1) = -0.71700919_dp - gth_potential%kprj_ppnl(3, 2, 1) = -0.71700919_dp - gth_potential%kprj_ppnl(3, 3, 1) = 1.01916448_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.18684918_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.07524992_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.07524992_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.17065079_dp - - ELSE IF (element_symbol == "Tl" .AND. charge == 3) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.16864149_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.00188436_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.00188436_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.00445921_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.02294091_dp - - ELSE IF (element_symbol == "Tm" .AND. charge == 23) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 2.04536983_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.99188883_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.99188883_dp - gth_potential%kprj_ppnl(1, 3, 1) = 0.56567230_dp - gth_potential%kprj_ppnl(3, 1, 1) = 0.56567230_dp - gth_potential%kprj_ppnl(2, 2, 1) = -2.34723738_dp - gth_potential%kprj_ppnl(2, 3, 1) = -1.33862499_dp - gth_potential%kprj_ppnl(3, 2, 1) = -1.33862499_dp - gth_potential%kprj_ppnl(3, 3, 1) = 1.90273579_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.11929895_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.02383347_dp - - ELSE IF (element_symbol == "V " .AND. charge == 13) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.15640785_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.00339312_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.00339312_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.00802959_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00654774_dp - - ELSE IF (element_symbol == "V " .AND. charge == 5) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.01097329_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.01302199_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.01302199_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.03081565_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00271707_dp - - ELSE IF (element_symbol == "W " .AND. charge == 14) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.71547973_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.16283543_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.16283543_dp - gth_potential%kprj_ppnl(1, 3, 1) = -0.02291919_dp - gth_potential%kprj_ppnl(3, 1, 1) = -0.02291919_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.38533896_dp - gth_potential%kprj_ppnl(2, 3, 1) = 0.05423670_dp - gth_potential%kprj_ppnl(3, 2, 1) = 0.05423670_dp - gth_potential%kprj_ppnl(3, 3, 1) = -0.07709262_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.20586005_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.04411598_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.04411598_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.10004563_dp - - ELSE IF (element_symbol == "W " .AND. charge == 6) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.50979956_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.31766785_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.31766785_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.75173934_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.07577234_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.03800751_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.03800751_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.08619292_dp - - ELSE IF (element_symbol == "Xe" .AND. charge == 8) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.23660318_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.04583840_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.04583840_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.10847345_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01336223_dp - - ELSE IF (element_symbol == "Y " .AND. charge == 11) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.68452714_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.49749106_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.49749106_dp - gth_potential%kprj_ppnl(2, 2, 1) = 1.17727871_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01045632_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.00135148_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.00135148_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.00306487_dp - - ELSE IF (element_symbol == "Y " .AND. charge == 3) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.04333632_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.03380154_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.03380154_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.07998905_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00919822_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.00514005_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.00514005_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.01165653_dp - - ELSE IF (element_symbol == "Yb" .AND. charge == 24) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.34946961_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.87654953_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.87654953_dp - gth_potential%kprj_ppnl(1, 3, 1) = -0.53937986_dp - gth_potential%kprj_ppnl(3, 1, 1) = -0.53937986_dp - gth_potential%kprj_ppnl(2, 2, 1) = 2.07429479_dp - gth_potential%kprj_ppnl(2, 3, 1) = 1.27640570_dp - gth_potential%kprj_ppnl(3, 2, 1) = 1.27640570_dp - gth_potential%kprj_ppnl(3, 3, 1) = -1.81429663_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.07007567_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.02571848_dp - - ELSE IF (element_symbol == "Zn" .AND. charge == 12) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.02575928_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.03841864_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.03841864_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.09091511_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01276688_dp - - ELSE IF (element_symbol == "Zn" .AND. charge == 2) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.01213948_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.00206035_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.00206035_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.00487568_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00022546_dp - - ELSE IF (element_symbol == "Zn" .AND. charge == 20) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.06195779_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.19739272_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.19739272_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.23355822_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01770736_dp - - ELSE IF (element_symbol == "Zr" .AND. charge == 12) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.51261281_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.44782121_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.44782121_dp - gth_potential%kprj_ppnl(2, 2, 1) = 1.05973841_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00756230_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.00237820_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.00237820_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.00539325_dp - - ELSE IF (element_symbol == "Zr" .AND. charge == 4) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.05748649_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.04415700_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.04415700_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.10449452_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00938027_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.00527960_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.00527960_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.01197300_dp - END IF - - CALL timestop(handle) - - END SUBROUTINE get_kprj_SOC_parameters_LDA - -! ************************************************************************************************** -!> \brief ... -!> \param gth_potential ... -!> \param element_symbol ... -!> \param charge ... -! ************************************************************************************************** - SUBROUTINE get_kprj_SOC_parameters_PBE(gth_potential, element_symbol, charge) - - TYPE(gth_potential_type), POINTER :: gth_potential - CHARACTER(LEN=2) :: element_symbol - INTEGER :: charge - - CHARACTER(LEN=*), PARAMETER :: routineN = 'get_kprj_SOC_parameters_PBE' - - INTEGER :: handle - - CALL timeset(routineN, handle) - - IF (element_symbol == "Ag" .AND. charge == 11) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.25749375_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.41140313_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.41140313_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.48677875_dp - gth_potential%kprj_ppnl(1, 1, 2) = -0.04679548_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.08682477_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.08682477_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.09845003_dp - - ELSE IF (element_symbol == "Ag" .AND. charge == 19) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.24535051_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.64883901_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.64883901_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.76771666_dp - gth_potential%kprj_ppnl(1, 1, 2) = -0.03347751_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.06201267_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.06201267_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.07031576_dp - - ELSE IF (element_symbol == "Al" .AND. charge == 3) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.01323750_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.01265070_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.01265070_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.01496851_dp - - ELSE IF (element_symbol == "Ar" .AND. charge == 8) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.05709588_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.03927810_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.03927810_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.04647447_dp - - ELSE IF (element_symbol == "As" .AND. charge == 5) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.07884496_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.03308528_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.03308528_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.03914703_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00335570_dp - - ELSE IF (element_symbol == "At" .AND. charge == 7) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.66100264_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.11918597_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.11918597_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.14102275_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.03023997_dp - - ELSE IF (element_symbol == "Au" .AND. charge == 11) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 1.21911104_dp - gth_potential%kprj_ppnl(1, 2, 1) = -2.38187511_dp - gth_potential%kprj_ppnl(2, 1, 1) = -2.38187511_dp - gth_potential%kprj_ppnl(2, 2, 1) = 2.81827264_dp - gth_potential%kprj_ppnl(1, 1, 2) = -0.12113041_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.26246301_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.26246301_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.29760507_dp - - ELSE IF (element_symbol == "Au" .AND. charge == 19) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.18370022_dp - gth_potential%kprj_ppnl(1, 2, 1) = 2.64213942_dp - gth_potential%kprj_ppnl(2, 1, 1) = 2.64213942_dp - gth_potential%kprj_ppnl(1, 3, 1) = -2.01606276_dp - gth_potential%kprj_ppnl(3, 1, 1) = -2.01606276_dp - gth_potential%kprj_ppnl(2, 2, 1) = -6.48265855_dp - gth_potential%kprj_ppnl(2, 3, 1) = 4.77087526_dp - gth_potential%kprj_ppnl(3, 2, 1) = 4.77087526_dp - gth_potential%kprj_ppnl(3, 3, 1) = -3.39068639_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.15609346_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.06062427_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.06062427_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.06874145_dp - - ELSE IF (element_symbol == "B " .AND. charge == 3) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.00085498_dp - - ELSE IF (element_symbol == "Ba" .AND. charge == 10) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 1.38677712_dp - gth_potential%kprj_ppnl(1, 2, 1) = -2.22926159_dp - gth_potential%kprj_ppnl(2, 1, 1) = -2.22926159_dp - gth_potential%kprj_ppnl(1, 3, 1) = 0.55122185_dp - gth_potential%kprj_ppnl(3, 1, 1) = 0.55122185_dp - gth_potential%kprj_ppnl(2, 2, 1) = 3.55539820_dp - gth_potential%kprj_ppnl(2, 3, 1) = -1.30442898_dp - gth_potential%kprj_ppnl(3, 2, 1) = -1.30442898_dp - gth_potential%kprj_ppnl(3, 3, 1) = 0.92706460_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01663250_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.00607912_dp - - ELSE IF (element_symbol == "Bi" .AND. charge == 15) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 1.61410367_dp - gth_potential%kprj_ppnl(1, 2, 1) = -2.26162040_dp - gth_potential%kprj_ppnl(2, 1, 1) = -2.26162040_dp - gth_potential%kprj_ppnl(1, 3, 1) = 1.01570961_dp - gth_potential%kprj_ppnl(3, 1, 1) = 1.01570961_dp - gth_potential%kprj_ppnl(2, 2, 1) = 4.36698694_dp - gth_potential%kprj_ppnl(2, 3, 1) = -2.40360764_dp - gth_potential%kprj_ppnl(3, 2, 1) = -2.40360764_dp - gth_potential%kprj_ppnl(3, 3, 1) = 1.70825672_dp - gth_potential%kprj_ppnl(1, 1, 2) = -0.17397466_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.35675867_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.35675867_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.40452630_dp - - ELSE IF (element_symbol == "Bi" .AND. charge == 5) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.33910609_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.02108594_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.02108594_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.02494923_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.02035678_dp - - ELSE IF (element_symbol == "Br" .AND. charge == 7) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.17300601_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.09956873_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.09956873_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.11781131_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00654644_dp - - ELSE IF (element_symbol == "C " .AND. charge == 4) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.00207319_dp - - ELSE IF (element_symbol == "Ca" .AND. charge == 10) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.15992263_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.19967894_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.19967894_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.23626331_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00046474_dp - - ELSE IF (element_symbol == "Cd" .AND. charge == 12) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.28931079_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.45543886_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.45543886_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.53888253_dp - gth_potential%kprj_ppnl(1, 1, 2) = -0.06128372_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.11410996_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.11410996_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.12938854_dp - - ELSE IF (element_symbol == "Ce" .AND. charge == 12) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.53180154_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.20234053_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.20234053_dp - gth_potential%kprj_ppnl(1, 3, 1) = -0.09655667_dp - gth_potential%kprj_ppnl(3, 1, 1) = -0.09655667_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.07866042_dp - gth_potential%kprj_ppnl(2, 3, 1) = 0.22849478_dp - gth_potential%kprj_ppnl(3, 2, 1) = 0.22849478_dp - gth_potential%kprj_ppnl(3, 3, 1) = -0.16239245_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01651587_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.00785811_dp - - ELSE IF (element_symbol == "Ce" .AND. charge == 30) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 6.58733940_dp - gth_potential%kprj_ppnl(1, 2, 1) = -7.76347086_dp - gth_potential%kprj_ppnl(2, 1, 1) = -7.76347086_dp - gth_potential%kprj_ppnl(1, 3, 1) = 0.01837566_dp - gth_potential%kprj_ppnl(3, 1, 1) = 0.01837566_dp - gth_potential%kprj_ppnl(2, 2, 1) = 9.21645527_dp - gth_potential%kprj_ppnl(2, 3, 1) = -0.04348474_dp - gth_potential%kprj_ppnl(3, 2, 1) = -0.04348474_dp - gth_potential%kprj_ppnl(3, 3, 1) = 0.03090484_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.36360640_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.01337882_dp - - ELSE IF (element_symbol == "Cl" .AND. charge == 7) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.04528923_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.03257832_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.03257832_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.03854719_dp - - ELSE IF (element_symbol == "Co" .AND. charge == 17) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.03467390_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.13534705_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.13534705_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.16014479_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01143107_dp - - ELSE IF (element_symbol == "Cr" .AND. charge == 14) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.19042071_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.04824721_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.04824721_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.05708687_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00894423_dp - - ELSE IF (element_symbol == "Cs" .AND. charge == 9) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 1.47901467_dp - gth_potential%kprj_ppnl(1, 2, 1) = -4.82006821_dp - gth_potential%kprj_ppnl(2, 1, 1) = -4.82006821_dp - gth_potential%kprj_ppnl(1, 3, 1) = 0.71637516_dp - gth_potential%kprj_ppnl(3, 1, 1) = 0.71637516_dp - gth_potential%kprj_ppnl(2, 2, 1) = 6.89583701_dp - gth_potential%kprj_ppnl(2, 3, 1) = -1.69525304_dp - gth_potential%kprj_ppnl(3, 2, 1) = -1.69525304_dp - gth_potential%kprj_ppnl(3, 3, 1) = 1.20482534_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01060475_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.00322244_dp - - ELSE IF (element_symbol == "Cu" .AND. charge == 11) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.09147262_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.11244872_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.11244872_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.13305111_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01046090_dp - - ELSE IF (element_symbol == "Cu" .AND. charge == 19) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.14035346_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.18322786_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.18322786_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.21679813_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01478075_dp - - ELSE IF (element_symbol == "Dy" .AND. charge == 20) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.44352171_dp - gth_potential%kprj_ppnl(1, 2, 1) = 3.08608168_dp - gth_potential%kprj_ppnl(2, 1, 1) = 3.08608168_dp - gth_potential%kprj_ppnl(1, 3, 1) = -3.44531996_dp - gth_potential%kprj_ppnl(3, 1, 1) = -3.44531996_dp - gth_potential%kprj_ppnl(2, 2, 1) = -9.38743338_dp - gth_potential%kprj_ppnl(2, 3, 1) = 8.15311509_dp - gth_potential%kprj_ppnl(3, 2, 1) = 8.15311509_dp - gth_potential%kprj_ppnl(3, 3, 1) = -5.79446221_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.05555208_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.01775081_dp - - ELSE IF (element_symbol == "Er" .AND. charge == 22) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 2.03813991_dp - gth_potential%kprj_ppnl(1, 2, 1) = -4.27357152_dp - gth_potential%kprj_ppnl(2, 1, 1) = -4.27357152_dp - gth_potential%kprj_ppnl(1, 3, 1) = 5.04555798_dp - gth_potential%kprj_ppnl(3, 1, 1) = 5.04555798_dp - gth_potential%kprj_ppnl(2, 2, 1) = 13.45664255_dp - gth_potential%kprj_ppnl(2, 3, 1) = -11.93996941_dp - gth_potential%kprj_ppnl(3, 2, 1) = -11.93996941_dp - gth_potential%kprj_ppnl(3, 3, 1) = 8.48579969_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.07930876_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.02173132_dp - - ELSE IF (element_symbol == "Eu" .AND. charge == 17) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 1.65792601_dp - gth_potential%kprj_ppnl(1, 2, 1) = -3.71639117_dp - gth_potential%kprj_ppnl(2, 1, 1) = -3.71639117_dp - gth_potential%kprj_ppnl(1, 3, 1) = 4.37001603_dp - gth_potential%kprj_ppnl(3, 1, 1) = 4.37001603_dp - gth_potential%kprj_ppnl(2, 2, 1) = 11.67270356_dp - gth_potential%kprj_ppnl(2, 3, 1) = -10.34134539_dp - gth_potential%kprj_ppnl(3, 2, 1) = -10.34134539_dp - gth_potential%kprj_ppnl(3, 3, 1) = 7.34964910_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.05828324_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.01315523_dp - - ELSE IF (element_symbol == "F " .AND. charge == 7) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.01261401_dp - - ELSE IF (element_symbol == "Fe" .AND. charge == 16) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.09786820_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.08070002_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.08070002_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.09548555_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01036288_dp - - ELSE IF (element_symbol == "Ga" .AND. charge == 13) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.07922219_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.05277747_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.05277747_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.06244715_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01545711_dp - - ELSE IF (element_symbol == "Ga" .AND. charge == 3) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.04378597_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.01162286_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.01162286_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.01375235_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00090534_dp - - ELSE IF (element_symbol == "Gd" .AND. charge == 18) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.54157080_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.12917284_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.12917284_dp - gth_potential%kprj_ppnl(1, 3, 1) = 0.16099098_dp - gth_potential%kprj_ppnl(3, 1, 1) = 0.16099098_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.42086479_dp - gth_potential%kprj_ppnl(2, 3, 1) = -0.38097419_dp - gth_potential%kprj_ppnl(3, 2, 1) = -0.38097419_dp - gth_potential%kprj_ppnl(3, 3, 1) = 0.27076038_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.05014620_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.01468660_dp - - ELSE IF (element_symbol == "Ge" .AND. charge == 4) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.07515712_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.03426241_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.03426241_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.04053983_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00209896_dp - - ELSE IF (element_symbol == "Hf" .AND. charge == 12) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.25433226_dp - gth_potential%kprj_ppnl(1, 2, 1) = 2.89231345_dp - gth_potential%kprj_ppnl(2, 1, 1) = 2.89231345_dp - gth_potential%kprj_ppnl(1, 3, 1) = -3.44888647_dp - gth_potential%kprj_ppnl(3, 1, 1) = -3.44888647_dp - gth_potential%kprj_ppnl(2, 2, 1) = -9.16410141_dp - gth_potential%kprj_ppnl(2, 3, 1) = 8.16155501_dp - gth_potential%kprj_ppnl(3, 2, 1) = 8.16155501_dp - gth_potential%kprj_ppnl(3, 3, 1) = -5.80046050_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.07470137_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.01580845_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.01580845_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.01792510_dp - - ELSE IF (element_symbol == "Hg" .AND. charge == 12) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.97627823_dp - gth_potential%kprj_ppnl(1, 2, 1) = -1.29430950_dp - gth_potential%kprj_ppnl(2, 1, 1) = -1.29430950_dp - gth_potential%kprj_ppnl(1, 3, 1) = 0.55490433_dp - gth_potential%kprj_ppnl(3, 1, 1) = 0.55490433_dp - gth_potential%kprj_ppnl(2, 2, 1) = 2.45527872_dp - gth_potential%kprj_ppnl(2, 3, 1) = -1.31314330_dp - gth_potential%kprj_ppnl(3, 2, 1) = -1.31314330_dp - gth_potential%kprj_ppnl(3, 3, 1) = 0.93325792_dp - gth_potential%kprj_ppnl(1, 1, 2) = -0.09794385_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.26202008_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.26202008_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.29710284_dp - - ELSE IF (element_symbol == "Ho" .AND. charge == 21) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.21869071_dp - gth_potential%kprj_ppnl(1, 2, 1) = 1.32948068_dp - gth_potential%kprj_ppnl(2, 1, 1) = 1.32948068_dp - gth_potential%kprj_ppnl(1, 3, 1) = -1.61141491_dp - gth_potential%kprj_ppnl(3, 1, 1) = -1.61141491_dp - gth_potential%kprj_ppnl(2, 2, 1) = -4.25582283_dp - gth_potential%kprj_ppnl(2, 3, 1) = 3.81330367_dp - gth_potential%kprj_ppnl(3, 2, 1) = 3.81330367_dp - gth_potential%kprj_ppnl(3, 3, 1) = -2.71013518_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.06631442_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.01966354_dp - - ELSE IF (element_symbol == "I " .AND. charge == 7) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.27569304_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.10630683_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.10630683_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.12578393_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01290065_dp - - ELSE IF (element_symbol == "In" .AND. charge == 13) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.34177179_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.54199431_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.54199431_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.64129631_dp - gth_potential%kprj_ppnl(1, 1, 2) = -0.07755078_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.13327922_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.13327922_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.15112443_dp - - ELSE IF (element_symbol == "In" .AND. charge == 3) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.10576704_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.01722946_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.01722946_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.02038617_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00226126_dp - - ELSE IF (element_symbol == "Ir" .AND. charge == 17) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.31484605_dp - gth_potential%kprj_ppnl(1, 2, 1) = 3.24759365_dp - gth_potential%kprj_ppnl(2, 1, 1) = 3.24759365_dp - gth_potential%kprj_ppnl(1, 3, 1) = -3.24130779_dp - gth_potential%kprj_ppnl(3, 1, 1) = -3.24130779_dp - gth_potential%kprj_ppnl(2, 2, 1) = -9.23888776_dp - gth_potential%kprj_ppnl(2, 3, 1) = 7.67033419_dp - gth_potential%kprj_ppnl(3, 2, 1) = 7.67033419_dp - gth_potential%kprj_ppnl(3, 3, 1) = -5.45134725_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.10055806_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.00337529_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.00337529_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.00382722_dp - - ELSE IF (element_symbol == "Ir" .AND. charge == 9) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.67464477_dp - gth_potential%kprj_ppnl(1, 2, 1) = -1.13818413_dp - gth_potential%kprj_ppnl(2, 1, 1) = -1.13818413_dp - gth_potential%kprj_ppnl(2, 2, 1) = 1.34671763_dp - gth_potential%kprj_ppnl(1, 1, 2) = -0.15231734_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.28618874_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.28618874_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.32450753_dp - - ELSE IF (element_symbol == "K " .AND. charge == 9) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.08936707_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.06986008_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.06986008_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.08265956_dp - - ELSE IF (element_symbol == "Kr" .AND. charge == 8) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.19991623_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.11006240_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.11006240_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.13022759_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00829734_dp - - ELSE IF (element_symbol == "La" .AND. charge == 11) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.64154939_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.31941115_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.31941115_dp - gth_potential%kprj_ppnl(1, 3, 1) = 0.08447724_dp - gth_potential%kprj_ppnl(3, 1, 1) = 0.08447724_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.51857409_dp - gth_potential%kprj_ppnl(2, 3, 1) = -0.19990965_dp - gth_potential%kprj_ppnl(3, 2, 1) = -0.19990965_dp - gth_potential%kprj_ppnl(3, 3, 1) = 0.14207685_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.02046237_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.00738047_dp - - ELSE IF (element_symbol == "Lu" .AND. charge == 25) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -1.45526864_dp - gth_potential%kprj_ppnl(1, 2, 1) = 6.93159024_dp - gth_potential%kprj_ppnl(2, 1, 1) = 6.93159024_dp - gth_potential%kprj_ppnl(1, 3, 1) = -7.42062918_dp - gth_potential%kprj_ppnl(3, 1, 1) = -7.42062918_dp - gth_potential%kprj_ppnl(2, 2, 1) = -20.55578405_dp - gth_potential%kprj_ppnl(2, 3, 1) = 17.56041370_dp - gth_potential%kprj_ppnl(3, 2, 1) = 17.56041370_dp - gth_potential%kprj_ppnl(3, 3, 1) = -12.48027930_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.06950855_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.02740377_dp - - ELSE IF (element_symbol == "Mg" .AND. charge == 10) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.10308305_dp - - ELSE IF (element_symbol == "Mg" .AND. charge == 2) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.00414275_dp - - ELSE IF (element_symbol == "Mn" .AND. charge == 15) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.18314922_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.04673645_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.04673645_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.05529931_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00951135_dp - - ELSE IF (element_symbol == "Mo" .AND. charge == 14) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.10103602_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.15762775_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.15762775_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.18650767_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00136004_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.02273862_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.02273862_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.02578317_dp - - ELSE IF (element_symbol == "N " .AND. charge == 5) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.00414750_dp - - ELSE IF (element_symbol == "Na" .AND. charge == 9) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.05324287_dp - - ELSE IF (element_symbol == "Nb" .AND. charge == 13) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.18261561_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.04502076_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.04502076_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.05326929_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00621330_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.01529808_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.01529808_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.01734639_dp - - ELSE IF (element_symbol == "Nd" .AND. charge == 14) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.59294947_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.61371631_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.61371631_dp - gth_potential%kprj_ppnl(1, 3, 1) = 0.67792729_dp - gth_potential%kprj_ppnl(3, 1, 1) = 0.67792729_dp - gth_potential%kprj_ppnl(2, 2, 1) = 1.85480449_dp - gth_potential%kprj_ppnl(2, 3, 1) = -1.60426878_dp - gth_potential%kprj_ppnl(3, 2, 1) = -1.60426878_dp - gth_potential%kprj_ppnl(3, 3, 1) = 1.14016235_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.41574225_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.00947171_dp - - ELSE IF (element_symbol == "Ne" .AND. charge == 8) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.01296979_dp - - ELSE IF (element_symbol == "Ni" .AND. charge == 18) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.13310966_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.15168114_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.15168114_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.17947154_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01349066_dp - - ELSE IF (element_symbol == "O " .AND. charge == 6) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.00755927_dp - - ELSE IF (element_symbol == "Os" .AND. charge == 16) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.54785930_dp - gth_potential%kprj_ppnl(1, 2, 1) = 2.46435737_dp - gth_potential%kprj_ppnl(2, 1, 1) = 2.46435737_dp - gth_potential%kprj_ppnl(1, 3, 1) = -2.55981011_dp - gth_potential%kprj_ppnl(3, 1, 1) = -2.55981011_dp - gth_potential%kprj_ppnl(2, 2, 1) = -7.17756040_dp - gth_potential%kprj_ppnl(2, 3, 1) = 6.05761634_dp - gth_potential%kprj_ppnl(3, 2, 1) = 6.05761634_dp - gth_potential%kprj_ppnl(3, 3, 1) = -4.30518011_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.08081206_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.01626524_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.01626524_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.01844305_dp - - ELSE IF (element_symbol == "Os" .AND. charge == 8) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.65252379_dp - gth_potential%kprj_ppnl(1, 2, 1) = -1.16198770_dp - gth_potential%kprj_ppnl(2, 1, 1) = -1.16198770_dp - gth_potential%kprj_ppnl(2, 2, 1) = 1.37488239_dp - gth_potential%kprj_ppnl(1, 1, 2) = -0.12910182_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.26738080_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.26738080_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.30318133_dp - - ELSE IF (element_symbol == "P " .AND. charge == 5) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.02606888_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.02118456_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.02118456_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.02506591_dp - - ELSE IF (element_symbol == "Pb" .AND. charge == 14) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 1.61384844_dp - gth_potential%kprj_ppnl(1, 2, 1) = -2.17491530_dp - gth_potential%kprj_ppnl(2, 1, 1) = -2.17491530_dp - gth_potential%kprj_ppnl(1, 3, 1) = 1.71513508_dp - gth_potential%kprj_ppnl(3, 1, 1) = 1.71513508_dp - gth_potential%kprj_ppnl(2, 2, 1) = 5.42883283_dp - gth_potential%kprj_ppnl(2, 3, 1) = -4.05875039_dp - gth_potential%kprj_ppnl(3, 2, 1) = -4.05875039_dp - gth_potential%kprj_ppnl(3, 3, 1) = 2.88457546_dp - gth_potential%kprj_ppnl(1, 1, 2) = -0.14916233_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.31992302_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.31992302_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.36275861_dp - - ELSE IF (element_symbol == "Pb" .AND. charge == 4) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.27466972_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.02305844_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.02305844_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.02728312_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01870296_dp - - ELSE IF (element_symbol == "Pd" .AND. charge == 10) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.20640805_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.35787163_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.35787163_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.42343942_dp - gth_potential%kprj_ppnl(1, 1, 2) = -0.06113102_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.10023162_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.10023162_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.11365198_dp - - ELSE IF (element_symbol == "Pd" .AND. charge == 18) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.44546453_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.88057476_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.88057476_dp - gth_potential%kprj_ppnl(2, 2, 1) = -1.04191011_dp - gth_potential%kprj_ppnl(1, 1, 2) = -0.03119207_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.06201267_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.06201267_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.07031576_dp - - ELSE IF (element_symbol == "Pm" .AND. charge == 15) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.21858858_dp - gth_potential%kprj_ppnl(1, 2, 1) = 1.91346180_dp - gth_potential%kprj_ppnl(2, 1, 1) = 1.91346180_dp - gth_potential%kprj_ppnl(1, 3, 1) = -2.21408582_dp - gth_potential%kprj_ppnl(3, 1, 1) = -2.21408582_dp - gth_potential%kprj_ppnl(2, 2, 1) = -5.95015377_dp - gth_potential%kprj_ppnl(2, 3, 1) = 5.23948335_dp - gth_potential%kprj_ppnl(3, 2, 1) = 5.23948335_dp - gth_potential%kprj_ppnl(3, 3, 1) = -3.72372865_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.05970555_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.01053306_dp - - ELSE IF (element_symbol == "Po" .AND. charge == 6) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.23215645_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.02511538_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.02511538_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.02971692_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.02706723_dp - - ELSE IF (element_symbol == "Pr" .AND. charge == 13) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.11738149_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.91802470_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.91802470_dp - gth_potential%kprj_ppnl(1, 3, 1) = -1.36977830_dp - gth_potential%kprj_ppnl(3, 1, 1) = -1.36977830_dp - gth_potential%kprj_ppnl(2, 2, 1) = -3.36669344_dp - gth_potential%kprj_ppnl(2, 3, 1) = 3.24148708_dp - gth_potential%kprj_ppnl(3, 2, 1) = 3.24148708_dp - gth_potential%kprj_ppnl(3, 3, 1) = -2.30374209_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01209488_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.00863072_dp - - ELSE IF (element_symbol == "Pt" .AND. charge == 10) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.68131890_dp - gth_potential%kprj_ppnl(1, 2, 1) = -1.13737593_dp - gth_potential%kprj_ppnl(2, 1, 1) = -1.13737593_dp - gth_potential%kprj_ppnl(2, 2, 1) = 1.34576135_dp - gth_potential%kprj_ppnl(1, 1, 2) = -0.13179902_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.26337958_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.26337958_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.29864437_dp - - ELSE IF (element_symbol == "Pt" .AND. charge == 18) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.35156689_dp - gth_potential%kprj_ppnl(1, 2, 1) = 2.38906445_dp - gth_potential%kprj_ppnl(2, 1, 1) = 2.38906445_dp - gth_potential%kprj_ppnl(1, 3, 1) = -2.06064115_dp - gth_potential%kprj_ppnl(3, 1, 1) = -2.06064115_dp - gth_potential%kprj_ppnl(2, 2, 1) = -6.25743244_dp - gth_potential%kprj_ppnl(2, 3, 1) = 4.87636699_dp - gth_potential%kprj_ppnl(3, 2, 1) = 4.87636699_dp - gth_potential%kprj_ppnl(3, 3, 1) = -3.46565992_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.18032724_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.02920945_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.02920945_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.03312040_dp - - ELSE IF (element_symbol == "Rb" .AND. charge == 9) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 1.41180234_dp - gth_potential%kprj_ppnl(1, 2, 1) = -2.61453234_dp - gth_potential%kprj_ppnl(2, 1, 1) = -2.61453234_dp - gth_potential%kprj_ppnl(2, 2, 1) = 3.09355639_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00696032_dp - - ELSE IF (element_symbol == "Re" .AND. charge == 15) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.48781828_dp - gth_potential%kprj_ppnl(1, 2, 1) = 2.51603934_dp - gth_potential%kprj_ppnl(2, 1, 1) = 2.51603934_dp - gth_potential%kprj_ppnl(1, 3, 1) = -2.67688069_dp - gth_potential%kprj_ppnl(3, 1, 1) = -2.67688069_dp - gth_potential%kprj_ppnl(2, 2, 1) = -7.43361600_dp - gth_potential%kprj_ppnl(2, 3, 1) = 6.33465589_dp - gth_potential%kprj_ppnl(3, 2, 1) = 6.33465589_dp - gth_potential%kprj_ppnl(3, 3, 1) = -4.50207359_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.07649146_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.01299626_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.01299626_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.01473637_dp - - ELSE IF (element_symbol == "Re" .AND. charge == 7) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.69313998_dp - gth_potential%kprj_ppnl(1, 2, 1) = -1.31294961_dp - gth_potential%kprj_ppnl(2, 1, 1) = -1.31294961_dp - gth_potential%kprj_ppnl(2, 2, 1) = 1.55350293_dp - gth_potential%kprj_ppnl(1, 1, 2) = -0.11238482_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.25543977_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.25543977_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.28964148_dp - - ELSE IF (element_symbol == "Rh" .AND. charge == 17) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.18648086_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.14716083_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.14716083_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.17412304_dp - gth_potential%kprj_ppnl(1, 1, 2) = -0.02161325_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.05073757_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.05073757_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.05753100_dp - - ELSE IF (element_symbol == "Rh" .AND. charge == 9) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.18034883_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.29258721_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.29258721_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.34619385_dp - gth_potential%kprj_ppnl(1, 1, 2) = -0.03265865_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.10951165_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.10951165_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.12417454_dp - - ELSE IF (element_symbol == "Rn" .AND. charge == 8) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.64375030_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.05907890_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.05907890_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.06990310_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.03732898_dp - - ELSE IF (element_symbol == "Ru" .AND. charge == 16) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.15600415_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.48648402_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.48648402_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.57561565_dp - gth_potential%kprj_ppnl(1, 1, 2) = -0.01536873_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.04203938_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.04203938_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.04766818_dp - - ELSE IF (element_symbol == "Ru" .AND. charge == 8) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.24365860_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.44245368_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.44245368_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.52351826_dp - gth_potential%kprj_ppnl(1, 1, 2) = -0.02436658_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.09258568_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.09258568_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.10498229_dp - - ELSE IF (element_symbol == "S " .AND. charge == 6) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.03492359_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.02660790_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.02660790_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.03148290_dp - - ELSE IF (element_symbol == "Sb" .AND. charge == 5) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.23747176_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.10907432_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.10907432_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.12905847_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00696671_dp - - ELSE IF (element_symbol == "Sc" .AND. charge == 11) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.20196646_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.05799329_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.05799329_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.06861858_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00480094_dp - - ELSE IF (element_symbol == "Se" .AND. charge == 6) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.15386757_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.09508784_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.09508784_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.11250945_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00489231_dp - - ELSE IF (element_symbol == "Si" .AND. charge == 4) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.01877687_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.01639758_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.01639758_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.01940188_dp - - ELSE IF (element_symbol == "Sm" .AND. charge == 16) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.68601615_dp - gth_potential%kprj_ppnl(1, 2, 1) = 3.27621519_dp - gth_potential%kprj_ppnl(2, 1, 1) = 3.27621519_dp - gth_potential%kprj_ppnl(1, 3, 1) = -3.50012699_dp - gth_potential%kprj_ppnl(3, 1, 1) = -3.50012699_dp - gth_potential%kprj_ppnl(2, 2, 1) = -9.70364773_dp - gth_potential%kprj_ppnl(2, 3, 1) = 8.28281221_dp - gth_potential%kprj_ppnl(3, 2, 1) = 8.28281221_dp - gth_potential%kprj_ppnl(3, 3, 1) = -5.88663864_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.04985656_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.01177755_dp - - ELSE IF (element_symbol == "Sn" .AND. charge == 4) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.22160101_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.11203353_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.11203353_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.13255986_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00451584_dp - - ELSE IF (element_symbol == "Sr" .AND. charge == 10) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 1.34629459_dp - gth_potential%kprj_ppnl(1, 2, 1) = -2.37169277_dp - gth_potential%kprj_ppnl(2, 1, 1) = -2.37169277_dp - gth_potential%kprj_ppnl(2, 2, 1) = 2.80622473_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00779193_dp - - ELSE IF (element_symbol == "Ta" .AND. charge == 13) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 1.12324816_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.67250512_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.67250512_dp - gth_potential%kprj_ppnl(1, 3, 1) = -0.97730022_dp - gth_potential%kprj_ppnl(3, 1, 1) = -0.97730022_dp - gth_potential%kprj_ppnl(2, 2, 1) = -2.42277460_dp - gth_potential%kprj_ppnl(2, 3, 1) = 2.31271443_dp - gth_potential%kprj_ppnl(3, 2, 1) = 2.31271443_dp - gth_potential%kprj_ppnl(3, 3, 1) = -1.64365843_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.07060129_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.00876170_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.00876170_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.00993484_dp - - ELSE IF (element_symbol == "Ta" .AND. charge == 5) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.67406021_dp - gth_potential%kprj_ppnl(1, 2, 1) = -1.28529463_dp - gth_potential%kprj_ppnl(2, 1, 1) = -1.28529463_dp - gth_potential%kprj_ppnl(2, 2, 1) = 1.52078112_dp - gth_potential%kprj_ppnl(1, 1, 2) = -0.08463039_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.21860129_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.21860129_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.24787056_dp - - ELSE IF (element_symbol == "Tb" .AND. charge == 19) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.85647669_dp - gth_potential%kprj_ppnl(1, 2, 1) = 4.27218592_dp - gth_potential%kprj_ppnl(2, 1, 1) = 4.27218592_dp - gth_potential%kprj_ppnl(1, 3, 1) = -4.86408800_dp - gth_potential%kprj_ppnl(3, 1, 1) = -4.86408800_dp - gth_potential%kprj_ppnl(2, 2, 1) = -13.15288326_dp - gth_potential%kprj_ppnl(2, 3, 1) = 11.51053306_dp - gth_potential%kprj_ppnl(3, 2, 1) = 11.51053306_dp - gth_potential%kprj_ppnl(3, 3, 1) = -8.18059700_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.05530956_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.01609128_dp - - ELSE IF (element_symbol == "Tc" .AND. charge == 15) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.00672609_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.27805622_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.27805622_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.32900056_dp - gth_potential%kprj_ppnl(1, 1, 2) = -0.00760164_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.03277719_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.03277719_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.03716584_dp - - ELSE IF (element_symbol == "Te" .AND. charge == 6) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.28709255_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.13816104_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.13816104_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.16347435_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00929869_dp - - ELSE IF (element_symbol == "Ti" .AND. charge == 12) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.20121752_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.06088315_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.06088315_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.07203791_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00584456_dp - - ELSE IF (element_symbol == "Tl" .AND. charge == 13) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 1.35297827_dp - gth_potential%kprj_ppnl(1, 2, 1) = -2.28901237_dp - gth_potential%kprj_ppnl(2, 1, 1) = -2.28901237_dp - gth_potential%kprj_ppnl(1, 3, 1) = 0.68067754_dp - gth_potential%kprj_ppnl(3, 1, 1) = 0.68067754_dp - gth_potential%kprj_ppnl(2, 2, 1) = 3.84162025_dp - gth_potential%kprj_ppnl(2, 3, 1) = -1.61077704_dp - gth_potential%kprj_ppnl(3, 2, 1) = -1.61077704_dp - gth_potential%kprj_ppnl(3, 3, 1) = 1.14478780_dp - gth_potential%kprj_ppnl(1, 1, 2) = -0.11559254_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.30671016_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.30671016_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.34777664_dp - - ELSE IF (element_symbol == "Tl" .AND. charge == 3) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.18274699_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.00921547_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.00921547_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.01090389_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01256903_dp - - ELSE IF (element_symbol == "Tm" .AND. charge == 23) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 2.55564771_dp - gth_potential%kprj_ppnl(1, 2, 1) = -6.24092488_dp - gth_potential%kprj_ppnl(2, 1, 1) = -6.24092488_dp - gth_potential%kprj_ppnl(1, 3, 1) = 7.42426380_dp - gth_potential%kprj_ppnl(3, 1, 1) = 7.42426380_dp - gth_potential%kprj_ppnl(2, 2, 1) = 19.74462887_dp - gth_potential%kprj_ppnl(2, 3, 1) = -17.56901479_dp - gth_potential%kprj_ppnl(3, 2, 1) = -17.56901479_dp - gth_potential%kprj_ppnl(3, 3, 1) = 12.48639214_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.11677823_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.02372319_dp - - ELSE IF (element_symbol == "V " .AND. charge == 13) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.19032152_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.05946067_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.05946067_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.07035481_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.00648186_dp - - ELSE IF (element_symbol == "W " .AND. charge == 14) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 1.42485618_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.04791036_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.04791036_dp - gth_potential%kprj_ppnl(1, 3, 1) = -0.23348205_dp - gth_potential%kprj_ppnl(3, 1, 1) = -0.23348205_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.33202370_dp - gth_potential%kprj_ppnl(2, 3, 1) = 0.55251937_dp - gth_potential%kprj_ppnl(3, 2, 1) = 0.55251937_dp - gth_potential%kprj_ppnl(3, 3, 1) = -0.39267845_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.07015958_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.01318853_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.01318853_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.01495438_dp - - ELSE IF (element_symbol == "W " .AND. charge == 6) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.70941707_dp - gth_potential%kprj_ppnl(1, 2, 1) = -1.36284306_dp - gth_potential%kprj_ppnl(2, 1, 1) = -1.36284306_dp - gth_potential%kprj_ppnl(2, 2, 1) = 1.61253765_dp - gth_potential%kprj_ppnl(1, 1, 2) = -0.10122950_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.22114149_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.22114149_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.25075088_dp - - ELSE IF (element_symbol == "Xe" .AND. charge == 8) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.27633099_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.09115677_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.09115677_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.10785815_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01674755_dp - - ELSE IF (element_symbol == "Y " .AND. charge == 11) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 1.23578364_dp - gth_potential%kprj_ppnl(1, 2, 1) = -2.38648117_dp - gth_potential%kprj_ppnl(2, 1, 1) = -2.38648117_dp - gth_potential%kprj_ppnl(2, 2, 1) = 2.82372260_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01304100_dp - gth_potential%kprj_ppnl(1, 2, 2) = -0.00010639_dp - gth_potential%kprj_ppnl(2, 1, 2) = -0.00010639_dp - gth_potential%kprj_ppnl(2, 2, 2) = 0.00012063_dp - - ELSE IF (element_symbol == "Yb" .AND. charge == 24) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.03061526_dp - gth_potential%kprj_ppnl(1, 2, 1) = 2.18978914_dp - gth_potential%kprj_ppnl(2, 1, 1) = 2.18978914_dp - gth_potential%kprj_ppnl(1, 3, 1) = -2.38963165_dp - gth_potential%kprj_ppnl(3, 1, 1) = -2.38963165_dp - gth_potential%kprj_ppnl(2, 2, 1) = -6.56936572_dp - gth_potential%kprj_ppnl(2, 3, 1) = 5.65490060_dp - gth_potential%kprj_ppnl(3, 2, 1) = 5.65490060_dp - gth_potential%kprj_ppnl(3, 3, 1) = -4.01896790_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.06796310_dp - gth_potential%kprj_ppnl(1, 1, 3) = 0.02565096_dp - - ELSE IF (element_symbol == "Zn" .AND. charge == 12) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 0.10017431_dp - gth_potential%kprj_ppnl(1, 2, 1) = -0.10693277_dp - gth_potential%kprj_ppnl(2, 1, 1) = -0.10693277_dp - gth_potential%kprj_ppnl(2, 2, 1) = 0.12652456_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01272732_dp - - ELSE IF (element_symbol == "Zn" .AND. charge == 20) THEN - gth_potential%kprj_ppnl(1, 1, 1) = -0.00982281_dp - gth_potential%kprj_ppnl(1, 2, 1) = 0.28902245_dp - gth_potential%kprj_ppnl(2, 1, 1) = 0.28902245_dp - gth_potential%kprj_ppnl(2, 2, 1) = -0.34197598_dp - gth_potential%kprj_ppnl(1, 1, 2) = 0.01730011_dp - - ELSE IF (element_symbol == "Zr" .AND. charge == 12) THEN - gth_potential%kprj_ppnl(1, 1, 1) = 1.00490626_dp - gth_potential%kprj_ppnl(1, 2, 1) = -1.41611759_dp - gth_potential%kprj_ppnl(2, 1, 1) = -1.41611759_dp - gth_potential%kprj_ppnl(2, 2, 1) = 1.67557293_dp - gth_potential%kprj_ppnl(1, 1, 2) = -0.00255322_dp - gth_potential%kprj_ppnl(1, 2, 2) = 0.01079629_dp - gth_potential%kprj_ppnl(2, 1, 2) = 0.01079629_dp - gth_potential%kprj_ppnl(2, 2, 2) = -0.01224184_dp - END IF - - CALL timestop(handle) - - END SUBROUTINE get_kprj_SOC_parameters_PBE - -END MODULE external_potential_soc_parameters diff --git a/src/subsys/external_potential_types.F b/src/subsys/external_potential_types.F index 99fc5e9b2a..614be03882 100644 --- a/src/subsys/external_potential_types.F +++ b/src/subsys/external_potential_types.F @@ -12,6 +12,7 @@ !> \author Matthias Krack (04.07.2000) ! ************************************************************************************************** MODULE external_potential_types + USE ao_util, ONLY: exp_radius USE bibliography, ONLY: Goedecker1996,& Hartwigsen1998,& @@ -64,27 +65,23 @@ MODULE external_potential_types CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'external_potential_types' ! Define the all-electron potential type - ! Literature: M. Krack and M. Parrinello, ! Phys. Chem. Chem. Phys. 2, 2105 (2000) - -! ************************************************************************************************** TYPE all_potential_type !MK PRIVATE CHARACTER(LEN=default_string_length) :: name = "" CHARACTER(LEN=default_string_length), & - DIMENSION(2) :: description = ["All-electron potential ", & - "Krack, Parrinello, PCCP 2, 2105 (2000)"] - REAL(KIND=dp) :: alpha_core_charge = 0.0_dp, & - ccore_charge = 0.0_dp, & - core_charge_radius = 0.0_dp, & - zeff = 0.0_dp, zeff_correction = 0.0_dp + DIMENSION(2) :: description = ["All-electron potential ", & + "Krack, Parrinello, PCCP 2, 2105 (2000)"] + REAL(KIND=dp) :: alpha_core_charge = 0.0_dp, & + ccore_charge = 0.0_dp, & + core_charge_radius = 0.0_dp, & + zeff = 0.0_dp, zeff_correction = 0.0_dp INTEGER :: z = 0 INTEGER, DIMENSION(:), POINTER :: elec_conf => NULL() END TYPE all_potential_type ! Define the effective charge & inducible dipole potential type (for Fist) -! ************************************************************************************************** TYPE fist_potential_type PRIVATE CHARACTER(LEN=default_string_length) :: name = "" @@ -95,79 +92,83 @@ MODULE external_potential_types END TYPE fist_potential_type -! ************************************************************************************************** -! local potential type -! V(r) = SUM_i exp(0.5*(r/rci)**2) * ( C1i + C2i (r/rci)**2 + C3i (r/rci)**4 ...) -! alpha = 0.5/rci**2 + ! Local potential type + ! V(r) = SUM_i exp(0.5*(r/rci)**2) * ( C1i + C2i (r/rci)**2 + C3i (r/rci)**4 ...) + ! alpha = 0.5/rci**2 TYPE local_potential_type !PRIVATE CHARACTER(LEN=default_string_length) :: name = "" CHARACTER(LEN=default_string_length), & DIMENSION(4) :: description = "Local short-range pseudopotential" - INTEGER :: ngau = 0, npol = 0 + INTEGER :: ngau = 0, npol = 0 REAL(KIND=dp) :: radius = 0.0_dp REAL(KIND=dp), DIMENSION(:), POINTER :: alpha => NULL() REAL(KIND=dp), DIMENSION(:, :), POINTER :: cval => NULL() END TYPE local_potential_type ! Define the GTH potential type - ! Literature: - S. Goedecker, M. Teter and J. Hutter, ! Phys. Rev. B 54, 1703 (1996) ! - C. Hartwigsen, S. Goedecker and J. Hutter, ! Phys. Rev. B 58, 3641 (1998) ! - M. Krack, ! Theor. Chem. Acc. 114, 145 (2005) - -! ************************************************************************************************** TYPE gth_potential_type - !PRIVATE CHARACTER(LEN=default_string_length) :: name = "" CHARACTER(LEN=default_string_length) :: aliases = "" CHARACTER(LEN=default_string_length), & - DIMENSION(4) :: description = ["Goedecker-Teter-Hutter pseudopotential", & - "Goedecker et al., PRB 54, 1703 (1996) ", & - "Hartwigsen et al., PRB 58, 3641 (1998)", & - "Krack, TCA 114, 145 (2005) "] - REAL(KIND=dp) :: alpha_core_charge = 0.0_dp, & - alpha_ppl = 0.0_dp, ccore_charge = 0.0_dp, & - cerf_ppl = 0.0_dp, zeff = 0.0_dp, & - core_charge_radius = 0.0_dp, & - ppl_radius = 0.0_dp, ppnl_radius = 0.0_dp, & - zeff_correction = 0.0_dp - INTEGER :: lppnl = 0, lprj_ppnl_max = 0, & - nexp_ppl = 0, nppnl = 0, & + DIMENSION(4) :: description = ["Goedecker-Teter-Hutter pseudopotential", & + "Goedecker et al., PRB 54, 1703 (1996) ", & + "Hartwigsen et al., PRB 58, 3641 (1998)", & + "Krack, TCA 114, 145 (2005) "] + REAL(KIND=dp) :: alpha_core_charge = 0.0_dp, & + alpha_ppl = 0.0_dp, & + ccore_charge = 0.0_dp, & + cerf_ppl = 0.0_dp, & + zeff = 0.0_dp, & + core_charge_radius = 0.0_dp, & + ppl_radius = 0.0_dp, & + ppnl_radius = 0.0_dp, & + zeff_correction = 0.0_dp + INTEGER :: lppnl = 0, & + lprj_ppnl_max = 0, & + nexp_ppl = 0, & + nppnl = 0, & nprj_ppnl_max = 0, z = 0 - REAL(KIND=dp), DIMENSION(:), POINTER :: alpha_ppnl => NULL(), cexp_ppl => NULL() + REAL(KIND=dp), DIMENSION(:), POINTER :: alpha_ppnl => NULL(), & + cexp_ppl => NULL() INTEGER, DIMENSION(:), POINTER :: elec_conf => NULL() - ! nonlocal projectors + ! Non-local projectors INTEGER, DIMENSION(:), POINTER :: nprj_ppnl => NULL() - REAL(KIND=dp), DIMENSION(:, :), POINTER :: cprj => NULL(), cprj_ppnl => NULL(), vprj_ppnl => NULL(), & - wprj_ppnl => NULL() - REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: hprj_ppnl => NULL(), kprj_ppnl => NULL() - ! type extensions + REAL(KIND=dp), DIMENSION(:, :), POINTER :: cprj => NULL(), & + cprj_ppnl => NULL(), & + vprj_ppnl => NULL(), & + wprj_ppnl => NULL() + REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: hprj_ppnl => NULL(), & + kprj_ppnl => NULL() + ! Type extensions + ! Spin-orbit coupling (SOC) parameters + LOGICAL :: soc = .FALSE. ! NLCC LOGICAL :: nlcc = .FALSE. INTEGER :: nexp_nlcc = 0 - REAL(KIND=dp), DIMENSION(:), POINTER :: alpha_nlcc => NULL() + REAL(KIND=dp), DIMENSION(:), POINTER :: alpha_nlcc => NULL() INTEGER, DIMENSION(:), POINTER :: nct_nlcc => NULL() - REAL(KIND=dp), DIMENSION(:, :), POINTER :: cval_nlcc => NULL() + REAL(KIND=dp), DIMENSION(:, :), POINTER :: cval_nlcc => NULL() ! LSD potential LOGICAL :: lsdpot = .FALSE. INTEGER :: nexp_lsd = 0 - REAL(KIND=dp), DIMENSION(:), POINTER :: alpha_lsd => NULL() + REAL(KIND=dp), DIMENSION(:), POINTER :: alpha_lsd => NULL() INTEGER, DIMENSION(:), POINTER :: nct_lsd => NULL() - REAL(KIND=dp), DIMENSION(:, :), POINTER :: cval_lsd => NULL() - ! extended local potential + REAL(KIND=dp), DIMENSION(:, :), POINTER :: cval_lsd => NULL() + ! Extended local potential LOGICAL :: lpotextended = .FALSE. INTEGER :: nexp_lpot = 0 - REAL(KIND=dp), DIMENSION(:), POINTER :: alpha_lpot => NULL() + REAL(KIND=dp), DIMENSION(:), POINTER :: alpha_lpot => NULL() INTEGER, DIMENSION(:), POINTER :: nct_lpot => NULL() - REAL(KIND=dp), DIMENSION(:, :), POINTER :: cval_lpot => NULL() - + REAL(KIND=dp), DIMENSION(:, :), POINTER :: cval_lpot => NULL() END TYPE gth_potential_type -! ************************************************************************************************** TYPE sgp_potential_type CHARACTER(LEN=default_string_length) :: name = "" CHARACTER(LEN=default_string_length) :: aliases = "" @@ -195,7 +196,7 @@ MODULE external_potential_types INTEGER, DIMENSION(1:10) :: nrloc = 0 ! r**(n-2) REAL(dp), DIMENSION(1:10) :: aloc = 0.0_dp ! coefficient REAL(dp), DIMENSION(1:10) :: bloc = 0.0_dp ! exponent - ! NONLOCAL + ! NON-LOCAL INTEGER :: n_nonlocal = 0 INTEGER :: nppnl = 0 INTEGER :: lmax = -1 @@ -212,7 +213,6 @@ MODULE external_potential_types REAL(KIND=dp), DIMENSION(:), POINTER :: c_nlcc => Null() END TYPE sgp_potential_type -! ************************************************************************************************** TYPE all_potential_p_type TYPE(all_potential_type), POINTER :: all_potential => NULL() END TYPE all_potential_p_type @@ -228,7 +228,6 @@ MODULE external_potential_types TYPE sgp_potential_p_type TYPE(sgp_potential_type), POINTER :: sgp_potential => NULL() END TYPE sgp_potential_p_type -! ************************************************************************************************** ! Public subroutines PUBLIC :: allocate_potential, & @@ -463,20 +462,22 @@ CONTAINS END IF DEALLOCATE (potential%elec_conf) - ! *** Deallocate the parameters of the local part *** + ! Deallocate the parameters of the local part IF (ASSOCIATED(potential%cexp_ppl)) THEN DEALLOCATE (potential%cexp_ppl) END IF - ! *** Deallocate the parameters of the non-local part *** + ! Deallocate the parameters of the non-local part IF (ASSOCIATED(potential%alpha_ppnl)) THEN DEALLOCATE (potential%alpha_ppnl) DEALLOCATE (potential%cprj) DEALLOCATE (potential%cprj_ppnl) DEALLOCATE (potential%hprj_ppnl) + DEALLOCATE (potential%kprj_ppnl) DEALLOCATE (potential%nprj_ppnl) DEALLOCATE (potential%vprj_ppnl) + DEALLOCATE (potential%wprj_ppnl) END IF IF (ASSOCIATED(potential%alpha_lpot)) THEN @@ -497,13 +498,8 @@ CONTAINS DEALLOCATE (potential%cval_nlcc) END IF - ! Deallocate spin-orbit part - IF (ASSOCIATED(potential%kprj_ppnl)) THEN - DEALLOCATE (potential%kprj_ppnl) - DEALLOCATE (potential%wprj_ppnl) - END IF - DEALLOCATE (potential) + END SUBROUTINE deallocate_gth_potential ! ************************************************************************************************** @@ -779,10 +775,10 @@ CONTAINS IF (PRESENT(nprj_ppnl)) nprj_ppnl => potential%nprj_ppnl IF (PRESENT(cprj)) cprj => potential%cprj IF (PRESENT(cprj_ppnl)) cprj_ppnl => potential%cprj_ppnl - IF (PRESENT(vprj_ppnl)) vprj_ppnl => potential%vprj_ppnl - IF (PRESENT(wprj_ppnl)) wprj_ppnl => potential%wprj_ppnl IF (PRESENT(hprj_ppnl)) hprj_ppnl => potential%hprj_ppnl IF (PRESENT(kprj_ppnl)) kprj_ppnl => potential%kprj_ppnl + IF (PRESENT(vprj_ppnl)) vprj_ppnl => potential%vprj_ppnl + IF (PRESENT(wprj_ppnl)) wprj_ppnl => potential%wprj_ppnl IF (PRESENT(lpot_present)) lpot_present = potential%lpotextended IF (PRESENT(nexp_lpot)) nexp_lpot = potential%nexp_lpot @@ -943,6 +939,7 @@ CONTAINS !> \version 1.0 ! ************************************************************************************************** ELEMENTAL SUBROUTINE init_cprj_ppnl(potential) + TYPE(gth_potential_type), INTENT(INOUT) :: potential INTEGER :: cpx, cpy, cpz, cx, cy, cz, ico, iprj, & @@ -991,21 +988,19 @@ CONTAINS !> \version 1.0 ! ************************************************************************************************** SUBROUTINE init_gth_potential(potential) + TYPE(gth_potential_type), INTENT(IN), POINTER :: potential IF (.NOT. ASSOCIATED(potential)) RETURN IF (potential%nppnl > 0) THEN - ! *** Initialise the projector coefficients of the *** - ! *** non-local part of the GTH pseudopotential and *** - ! *** the transformation matrices "pgf" -> "prj_ppnl" *** - + ! Initialise the projector coefficients of the non-local part of the GTH pseudopotential + ! andthe transformation matrices "pgf" -> "prj_ppnl" CALL init_cprj_ppnl(potential) - ! *** Initialise the h(i,j) projector coefficients of *** - ! *** the non-local part of the GTH pseudopotential *** - + ! Initialise the h(i,j) projector coefficients of the non-local part of the + ! GTH pseudopotential CALL init_vprj_ppnl(potential) END IF @@ -1021,6 +1016,7 @@ CONTAINS !> \version 1.0 ! ************************************************************************************************** ELEMENTAL SUBROUTINE init_vprj_ppnl(potential) + TYPE(gth_potential_type), INTENT(INOUT) :: potential INTEGER :: i, ico, iprj, iprj_ppnl, iso, j, jco, & @@ -1043,7 +1039,8 @@ CONTAINS potential%hprj_ppnl(iprj_ppnl, & jprj_ppnl, l)* & orbtramat(l)%slm(iso, jco) - IF (ASSOCIATED(potential%kprj_ppnl)) THEN + IF (potential%soc) THEN + ! Transform spin-orbit part potential%wprj_ppnl(i, j) = potential%wprj_ppnl(i, j) + & orbtramat(l)%slm(iso, ico)* & potential%kprj_ppnl(iprj_ppnl, & @@ -1307,8 +1304,8 @@ CONTAINS CALL parser_create(parser, potential_file_name, para_env=para_env) END IF - ! *** Search for the requested potential in the potential file *** - ! *** until the potential is found or the end of file is reached *** + ! Search for the requested potential in the potential file + ! until the potential is found or the end of file is reached apname = potential_name symbol = element_symbol @@ -1368,7 +1365,7 @@ CONTAINS END DO irep = irep + 1 IF (update_input) THEN - WRITE (line_att, '(100(1X,I0))') elec_conf + WRITE (UNIT=line_att, FMT="(T8,*(1X,I0))") elec_conf(:) CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, & c_val=TRIM(line_att)) END IF @@ -1396,7 +1393,7 @@ CONTAINS CALL parser_get_object(parser, r, newline=.TRUE.) irep = irep + 1 IF (update_input) THEN - WRITE (line_att, '(E24.16)') r + WRITE (UNIT=line_att, FMT="(T9,ES25.16E3)") r CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, & c_val=TRIM(line_att)) END IF @@ -1421,20 +1418,24 @@ CONTAINS END DO search_loop IF (.NOT. read_from_input) THEN - ! Dump the potential info the in potential section + ! Dump the potential info in the potential section IF (match .AND. update_input) THEN irep = irep + 1 - WRITE (line_att, '(A)') " # Potential name: "//apname2(:strlen2)//" for symbol: "//symbol2(:strlen1) + WRITE (UNIT=line_att, FMT="(T9,A)") & + "# Potential name: "//TRIM(ADJUSTL(apname2(:strlen2)))// & + " for element symbol: "//TRIM(ADJUSTL(symbol2(:strlen1))) CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, & c_val=TRIM(line_att)) irep = irep + 1 - WRITE (line_att, '(A)') " # Potential read from the potential filename: "//TRIM(potential_file_name) + WRITE (UNIT=line_att, FMT="(T9,A)") & + "# Potential read from the potential filename: "//TRIM(ADJUSTL(potential_file_name)) CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, & c_val=TRIM(line_att)) END IF CALL parser_release(parser) DEALLOCATE (parser) END IF + END SUBROUTINE read_all_potential ! ************************************************************************************************** @@ -1460,7 +1461,7 @@ CONTAINS TYPE(section_vals_type), INTENT(IN), POINTER :: potential_section LOGICAL, INTENT(IN) :: update_input - REAL(KIND=dp), PARAMETER :: eps_tpot = 1.e-10_dp + REAL(KIND=dp), PARAMETER :: eps_tpot = 1.0E-10_dp CHARACTER(LEN=240) :: line CHARACTER(LEN=242) :: line2 @@ -1491,8 +1492,8 @@ CONTAINS CALL parser_create(parser, potential_file_name, para_env=para_env) END IF - ! *** Search for the requested potential in the potential file *** - ! *** until the potential is found or the end of file is reached *** + ! Search for the requested potential in the potential file + ! until the potential is found or the end of file is reached apname = potential_name symbol = element_symbol @@ -1540,7 +1541,7 @@ CONTAINS CALL parser_get_object(parser, npol) irep = irep + 1 IF (update_input) THEN - WRITE (line_att, '(2(1X,I0))') ngau, npol + WRITE (UNIT=line_att, FMT="(2(1X,I0))") ngau, npol CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, & c_val=TRIM(line_att)) END IF @@ -1563,7 +1564,7 @@ CONTAINS END DO irep = irep + 1 IF (update_input) THEN - WRITE (line_att, '(8(E24.16))') alpha(igau), (cval(igau, ipol), ipol=1, npol) + WRITE (UNIT=line_att, FMT="(*(ES25.16E3))") alpha(igau), (cval(igau, ipol), ipol=1, npol) CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, & c_val=TRIM(line_att)) END IF @@ -1605,11 +1606,14 @@ CONTAINS ! Dump the potential info in the potential section IF (match .AND. update_input) THEN irep = irep + 1 - WRITE (line_att, '(A)') " # Potential name: "//apname2(:strlen2)//" for symbol: "//symbol2(:strlen1) + WRITE (UNIT=line_att, FMT="(A)") & + "# Potential name: "//TRIM(ADJUSTL(apname2(:strlen2)))// & + " for element symbol: "//TRIM(ADJUSTL(symbol2(:strlen1))) CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, & c_val=TRIM(line_att)) irep = irep + 1 - WRITE (line_att, '(A)') " # Potential read from the potential filename: "//TRIM(potential_file_name) + WRITE (UNIT=line_att, FMT="(A)") & + "# Potential read from the potential filename: "//TRIM(ADJUSTL(potential_file_name)) CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, & c_val=TRIM(line_att)) END IF @@ -1620,7 +1624,7 @@ CONTAINS END SUBROUTINE read_local_potential ! ************************************************************************************************** -!> \brief Read an atomic GTH potential data set. +!> \brief Read an atomic GTH potential data set. !> \param element_symbol ... !> \param potential_name ... !> \param potential ... @@ -1635,6 +1639,8 @@ CONTAINS !> Phys. Rev. B 54, 1703 (1996) !> - C. Hartwigsen, S. Goedecker and J. Hutter, !> Phys. Rev. B 58, 3641 (1998) +!> \par History +!> - Add SOC key (27.06.2023, MK) !> \author MK !> \version 1.0 ! ************************************************************************************************** @@ -1664,7 +1670,7 @@ CONTAINS LOGICAL :: found, is_ok, match, read_from_input REAL(KIND=dp) :: alpha, ci, r, rc2 REAL(KIND=dp), DIMENSION(:), POINTER :: tmp_vals - REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: hprj_ppnl + REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: hprj_ppnl, kprj_ppnl TYPE(cp_parser_type), POINTER :: parser TYPE(cp_sll_val_type), POINTER :: list TYPE(val_type), POINTER :: val @@ -1686,7 +1692,7 @@ CONTAINS CALL parser_create(parser, potential_file_name, para_env=para_env) END IF - !initialize extended form + ! Initialize extended form potential%lpotextended = .FALSE. potential%nexp_lpot = 0 potential%lsdpot = .FALSE. @@ -1694,9 +1700,8 @@ CONTAINS potential%nlcc = .FALSE. potential%nexp_nlcc = 0 - ! *** Search for the requested potential in the potential file *** - ! *** until the potential is found or the end of file is reached *** - + ! Search for the requested potential in the potential file + ! until the potential is found or the end of file is reached apname = potential_name symbol = element_symbol irep = 0 @@ -1714,7 +1719,7 @@ CONTAINS IF (read_from_input) THEN match = .TRUE. ELSE - ! *** Check both the element symbol and the atomic potential name *** + ! Check both the element symbol and the atomic potential name match = .FALSE. CALL uppercase(line) line2 = " "//line//" " @@ -1722,7 +1727,6 @@ CONTAINS apname2 = " "//TRIM(apname)//" " strlen1 = LEN_TRIM(symbol2) + 1 strlen2 = LEN_TRIM(apname2) + 1 - i = INDEX(line2, symbol2(:strlen1)) j = INDEX(line2, apname2(:strlen2)) IF (i > 0 .AND. j > 0) THEN @@ -1732,7 +1736,7 @@ CONTAINS END IF END IF IF (match) THEN - ! *** Read the electronic configuration *** + ! Read the electronic configuration NULLIFY (elec_conf) l = 0 CALL reallocate(elec_conf, 0, l) @@ -1740,7 +1744,7 @@ CONTAINS is_ok = cp_sll_val_next(list, val) IF (.NOT. is_ok) & CALL cp_abort(__LOCATION__, & - "Error reading the Potential from input file!!") + "Error while reading GTH potential from input file") CALL val_get(val, c_val=line_att) READ (line_att, *) elec_conf(l) CALL remove_word(line_att) @@ -1759,7 +1763,7 @@ CONTAINS END DO irep = irep + 1 IF (update_input) THEN - WRITE (line_att, '(100(1X,I0))') elec_conf + WRITE (UNIT=line_att, FMT="(T8,*(1X,I0))") elec_conf(:) CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, & c_val=TRIM(line_att)) END IF @@ -1773,14 +1777,13 @@ CONTAINS DEALLOCATE (elec_conf) - ! *** Read r(loc) to define the exponent of the core charge *** - ! *** distribution and calculate the corresponding coefficient *** - + ! Read r(loc) to define the exponent of the core charge + ! distribution and calculate the corresponding coefficient IF (read_from_input) THEN is_ok = cp_sll_val_next(list, val) IF (.NOT. is_ok) & CALL cp_abort(__LOCATION__, & - "Error reading the Potential from input file!!") + "Error while reading GTH potential from input file") CALL val_get(val, c_val=line_att) READ (line_att, *) r CALL remove_word(line_att) @@ -1788,7 +1791,7 @@ CONTAINS line_att = "" CALL parser_get_object(parser, r, newline=.TRUE.) istr = LEN_TRIM(line_att) + 1 - WRITE (line_att(istr:), '(E24.16)') r + WRITE (UNIT=line_att(istr:), FMT="(T9,ES25.16E3)") r END IF alpha = 1.0_dp/(2.0_dp*r**2) @@ -1798,16 +1801,14 @@ CONTAINS potential%alpha_ppl = alpha potential%cerf_ppl = potential%zeff*SQRT((alpha/pi)**3) - ! *** Read the parameters for the local part *** - ! *** of the GTH pseudopotential (ppl) *** - + ! Read the parameters for the local part of the GTH pseudopotential (ppl) IF (read_from_input) THEN READ (line_att, *) n CALL remove_word(line_att) ELSE CALL parser_get_object(parser, n) istr = LEN_TRIM(line_att) + 1 - WRITE (line_att(istr:), '(1X,I0)') n + WRITE (UNIT=line_att(istr:), FMT="(1X,I0)") n END IF potential%nexp_ppl = n CALL reallocate(potential%cexp_ppl, 1, n) @@ -1819,7 +1820,7 @@ CONTAINS ELSE CALL parser_get_object(parser, ci) istr = LEN_TRIM(line_att) + 1 - WRITE (line_att(istr:), '(E24.16)') ci + WRITE (UNIT=line_att(istr:), FMT="(ES25.16E3)") ci END IF rc2 = (2.0_dp*potential%alpha_ppl) potential%cexp_ppl(i) = rc2**(i - 1)*ci @@ -1835,7 +1836,7 @@ CONTAINS ELSE IF (LEN_TRIM(line_att) /= 0) THEN CALL cp_abort(__LOCATION__, & - "Error reading the Potential from input file!!") + "Error while reading GTH potential from input file") END IF END IF maxlppl = 2*(n - 1) @@ -1843,9 +1844,9 @@ CONTAINS IF (maxlppl > -1) CALL init_orbital_pointers(maxlppl) ! Read extended form of GTH pseudopotential - ! local potential, NLCC, LSD potential + ! local potential, NLCC, LSD potential, spin-orbit coupling (SOC) IF (read_from_input) THEN - DO + read_keywords_from_input: DO is_ok = cp_sll_val_next(list, val) CPASSERT(is_ok) CALL val_get(val, c_val=line_att) @@ -1876,7 +1877,7 @@ CONTAINS CALL remove_word(line_att) END DO END DO - ELSEIF (INDEX(line_att, "NLCC") /= 0) THEN + ELSE IF (INDEX(line_att, "NLCC") /= 0) THEN potential%nlcc = .TRUE. CALL remove_word(line_att) READ (line_att, *) potential%nexp_nlcc @@ -1895,12 +1896,12 @@ CONTAINS CALL remove_word(line_att) DO ic = 1, potential%nct_nlcc(ipot) READ (line_att, *) potential%cval_nlcc(ic, ipot) - !make it compatible with bigdft style + ! Make it compatible with BigDFT style potential%cval_nlcc(ic, ipot) = potential%cval_nlcc(ic, ipot)/(4.0_dp*pi) CALL remove_word(line_att) END DO END DO - ELSEIF (INDEX(line_att, "LSD") /= 0) THEN + ELSE IF (INDEX(line_att, "LSD") /= 0) THEN potential%lsdpot = .TRUE. CALL remove_word(line_att) READ (line_att, *) potential%nexp_lsd @@ -1926,18 +1927,18 @@ CONTAINS END DO END DO ELSE - EXIT + EXIT read_keywords_from_input END IF - END DO + END DO read_keywords_from_input ELSE - DO + read_keywords: DO CALL parser_get_next_line(parser, 1) IF (parser_test_next_token(parser) == "INT") THEN - EXIT - ELSEIF (parser_test_next_token(parser) == "STR") THEN + EXIT read_keywords + ELSE IF (parser_test_next_token(parser) == "STR") THEN CALL parser_get_object(parser, line) - IF (INDEX(LINE, "LPOT") /= 0) THEN - ! local potential + IF (INDEX(line, "LPOT") /= 0) THEN + ! Local potential potential%lpotextended = .TRUE. CALL parser_get_object(parser, potential%nexp_lpot) n = potential%nexp_lpot @@ -1945,10 +1946,10 @@ CONTAINS CALL reallocate(potential%alpha_lpot, 1, n) CALL reallocate(potential%nct_lpot, 1, n) CALL reallocate(potential%cval_lpot, 1, 4, 1, n) - ! add to input section + ! Add to input section irep = irep + 1 IF (update_input) THEN - WRITE (line_att, '(A,1X,I0)') "LPOT", n + WRITE (UNIT=line_att, FMT="(T9,A,1X,I0)") "LPOT", n CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, & c_val=TRIM(line_att)) END IF @@ -1963,16 +1964,16 @@ CONTAINS rc2 = (2._dp*potential%alpha_lpot(ipot))**(ic - 1) potential%cval_lpot(ic, ipot) = ci*rc2 END DO - ! add to input section + ! Add to input section irep = irep + 1 IF (update_input) THEN - WRITE (line_att, '(E24.16,1X,I0,100(1X,E24.16))') r, potential%nct_lpot(ipot), & - tmp_vals(1:potential%nct_lpot(ipot)) + WRITE (UNIT=line_att, FMT="(T9,ES25.16E3,1X,I0,*(ES25.16E3))") & + r, potential%nct_lpot(ipot), tmp_vals(1:potential%nct_lpot(ipot)) CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, & c_val=TRIM(line_att)) END IF END DO - ELSEIF (INDEX(LINE, "NLCC") /= 0) THEN + ELSE IF (INDEX(line, "NLCC") /= 0) THEN ! NLCC potential%nlcc = .TRUE. CALL parser_get_object(parser, potential%nexp_nlcc) @@ -1981,8 +1982,8 @@ CONTAINS CALL reallocate(potential%alpha_nlcc, 1, n) CALL reallocate(potential%nct_nlcc, 1, n) CALL reallocate(potential%cval_nlcc, 1, 4, 1, n) - ! add to input section - WRITE (line_att, '(A,1X,I0)') "NLCC", n + ! Add to input section + WRITE (UNIT=line_att, FMT="(T9,A,1X,I0)") "NLCC", n irep = irep + 1 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, & c_val=TRIM(line_att)) @@ -1993,20 +1994,20 @@ CONTAINS DO ic = 1, potential%nct_nlcc(ipot) CALL parser_get_object(parser, potential%cval_nlcc(ic, ipot)) tmp_vals(ic) = potential%cval_nlcc(ic, ipot) - !make it compatible with bigdft style + ! Make it compatible with BigDFT style potential%cval_nlcc(ic, ipot) = potential%cval_nlcc(ic, ipot)/(4.0_dp*pi) END DO - ! add to input section + ! Add to input section irep = irep + 1 IF (update_input) THEN - WRITE (line_att, '(E24.16,1X,I0,100(1X,E24.16))') & + WRITE (UNIT=line_att, FMT="(T9,ES25.16E3,1X,I0,*(ES25.16E3))") & potential%alpha_nlcc(ipot), potential%nct_nlcc(ipot), & tmp_vals(1:potential%nct_nlcc(ipot)) CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, & c_val=TRIM(line_att)) END IF END DO - ELSEIF (INDEX(LINE, "LSD") /= 0) THEN + ELSE IF (INDEX(line, "LSD") /= 0) THEN ! LSD potential potential%lsdpot = .TRUE. CALL parser_get_object(parser, potential%nexp_lsd) @@ -2015,10 +2016,10 @@ CONTAINS CALL reallocate(potential%alpha_lsd, 1, n) CALL reallocate(potential%nct_lsd, 1, n) CALL reallocate(potential%cval_lsd, 1, 4, 1, n) - ! add to input section + ! Add to input section irep = irep + 1 IF (update_input) THEN - WRITE (line_att, '(A,1X,I0)') "LSD", n + WRITE (UNIT=line_att, FMT="(T9,A,1X,I0)") "LSD", n CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, & c_val=TRIM(line_att)) END IF @@ -2033,10 +2034,10 @@ CONTAINS rc2 = (2._dp*potential%alpha_lsd(ipot))**(ic - 1) potential%cval_lsd(ic, ipot) = ci*rc2 END DO - ! add to input section + ! Add to input section irep = irep + 1 IF (update_input) THEN - WRITE (line_att, '(E24.16,1X,I0,100(1X,E24.16))') r, potential%nct_lsd(ipot), & + WRITE (UNIT=line_att, FMT="(T9,ES25.16E3,1X,I0,*(ES25.16E3))") r, potential%nct_lsd(ipot), & tmp_vals(1:potential%nct_lsd(ipot)) CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, & c_val=TRIM(line_att)) @@ -2065,18 +2066,30 @@ CONTAINS "Expected LPOT/NLCC/LSD keyword or INTEGER, got: <"// & TRIM(line)//">") END IF - END DO + END DO read_keywords END IF - ! *** Read the parameters for the non-local *** - ! *** part of the GTH pseudopotential (ppnl) *** + + ! Read the parameters for the non-local part of the GTH pseudopotential (ppnl) IF (read_from_input) THEN READ (line_att, *) n CALL remove_word(line_att) + IF (INDEX(line_att, "SOC") /= 0) THEN + potential%soc = .TRUE. + CALL remove_word(line_att) + END IF ELSE CALL parser_get_object(parser, n) + IF (parser_test_next_token(parser) == "STR") THEN + CALL parser_get_object(parser, line) + IF (INDEX(line, "SOC") /= 0) potential%soc = .TRUE. + END IF irep = irep + 1 IF (update_input) THEN - WRITE (line_att, '(1X,I0)') n + IF (potential%soc) THEN + WRITE (UNIT=line_att, FMT="(T9,I0,2X,A)") n, "SOC" + ELSE + WRITE (UNIT=line_att, FMT="(T9,I0)") n + END IF CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, & c_val=TRIM(line_att)) END IF @@ -2094,7 +2107,7 @@ CONTAINS CALL init_orbital_pointers(lppnl) - NULLIFY (hprj_ppnl) + NULLIFY (hprj_ppnl, kprj_ppnl) ! Load the parameter for n non-local projectors @@ -2109,7 +2122,7 @@ CONTAINS is_ok = cp_sll_val_next(list, val) IF (.NOT. is_ok) & CALL cp_abort(__LOCATION__, & - "Error reading the Potential from input file!!") + "Error while reading GTH potential from input file") CALL val_get(val, c_val=line_att) READ (line_att, *) r CALL remove_word(line_att) @@ -2120,7 +2133,7 @@ CONTAINS CALL parser_get_object(parser, r, newline=.TRUE.) CALL parser_get_object(parser, nprj_ppnl) istr = LEN_TRIM(line_att) + 1 - WRITE (line_att(istr:), '(E24.16,1X,I0)') r, nprj_ppnl + WRITE (UNIT=line_att(istr:), FMT="(T9,ES25.16E3,1X,I0)") r, nprj_ppnl END IF IF (r == 0.0_dp .AND. nprj_ppnl /= 0) THEN CALL cp_abort(__LOCATION__, & @@ -2138,6 +2151,9 @@ CONTAINS CALL reallocate(hprj_ppnl, 1, nprj_ppnl_max, & 1, nprj_ppnl_max, & 0, lppnl) + CALL reallocate(kprj_ppnl, 1, nprj_ppnl_max, & + 1, nprj_ppnl_max, & + 0, lppnl) END IF DO i = 1, nprj_ppnl IF (i == 1) THEN @@ -2147,28 +2163,31 @@ CONTAINS ELSE CALL parser_get_object(parser, hprj_ppnl(i, i, l)) istr = LEN_TRIM(line_att) + 1 - WRITE (line_att(istr:), '(E24.16)') hprj_ppnl(i, i, l) + WRITE (UNIT=line_att(istr:), FMT="(ES25.16E3)") hprj_ppnl(i, i, l) END IF ELSE IF (read_from_input) THEN IF (LEN_TRIM(line_att) /= 0) & CALL cp_abort(__LOCATION__, & - "Error reading the Potential from input file!!") + "Error while reading GTH potential from input file") is_ok = cp_sll_val_next(list, val) IF (.NOT. is_ok) & CALL cp_abort(__LOCATION__, & - "Error reading the Potential from input file!!") + "Error while reading GTH potential from input file") CALL val_get(val, c_val=line_att) READ (line_att, *) hprj_ppnl(i, i, l) CALL remove_word(line_att) ELSE - irep = irep + 1 - CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, & - c_val=TRIM(line_att)) + IF (update_input) THEN + irep = irep + 1 + CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, & + c_val=TRIM(line_att)) + END IF line_att = "" CALL parser_get_object(parser, hprj_ppnl(i, i, l), newline=.TRUE.) istr = LEN_TRIM(line_att) + 1 - WRITE (line_att(istr:), '(E24.16)') hprj_ppnl(i, i, l) + WRITE (UNIT=line_att(istr:), FMT="(T36,A,ES25.16E3)") & + REPEAT(" ", 25*(i - 1)), hprj_ppnl(i, i, l) END IF END IF DO j = i + 1, nprj_ppnl @@ -2178,13 +2197,13 @@ CONTAINS ELSE CALL parser_get_object(parser, hprj_ppnl(i, j, l)) istr = LEN_TRIM(line_att) + 1 - WRITE (line_att(istr:), '(E24.16)') hprj_ppnl(i, j, l) + WRITE (UNIT=line_att(istr:), FMT="(ES25.16E3)") hprj_ppnl(i, j, l) END IF END DO END DO IF (.NOT. read_from_input) THEN - irep = irep + 1 IF (update_input) THEN + irep = irep + 1 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, & c_val=TRIM(line_att)) END IF @@ -2192,14 +2211,68 @@ CONTAINS ELSE IF (LEN_TRIM(line_att) /= 0) THEN CALL cp_abort(__LOCATION__, & - "Error reading the Potential from input file!!") + "Error while reading GTH potential from input file") END IF END IF IF (nprj_ppnl > 1) THEN CALL symmetrize_matrix(hprj_ppnl(:, :, l), "upper_to_lower") END IF + IF (potential%soc .AND. (l > 0)) THEN + ! Read non-local parameters for spin-orbit coupling + DO i = 1, nprj_ppnl + IF (read_from_input) THEN + IF (LEN_TRIM(line_att) /= 0) & + CALL cp_abort(__LOCATION__, & + "Error while reading GTH potential from input file") + is_ok = cp_sll_val_next(list, val) + IF (.NOT. is_ok) & + CALL cp_abort(__LOCATION__, & + "Error while reading GTH potential from input file") + CALL val_get(val, c_val=line_att) + READ (line_att, *) kprj_ppnl(i, i, l) + CALL remove_word(line_att) + ELSE + IF (i > 1 .AND. update_input) THEN + irep = irep + 1 + CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, & + c_val=TRIM(line_att)) + END IF + line_att = "" + CALL parser_get_object(parser, kprj_ppnl(i, i, l), newline=.TRUE.) + istr = LEN_TRIM(line_att) + 1 + WRITE (UNIT=line_att(istr:), FMT="(T36,A,ES25.16E3)") & + REPEAT(" ", 25*(i - 1)), kprj_ppnl(i, i, l) + END IF + DO j = i + 1, nprj_ppnl + IF (read_from_input) THEN + READ (line_att, *) kprj_ppnl(i, j, l) + CALL remove_word(line_att) + ELSE + CALL parser_get_object(parser, kprj_ppnl(i, j, l)) + istr = LEN_TRIM(line_att) + 1 + WRITE (UNIT=line_att(istr:), FMT="(ES25.16E3)") kprj_ppnl(i, j, l) + END IF + END DO + END DO + IF (read_from_input) THEN + IF (LEN_TRIM(line_att) /= 0) THEN + CALL cp_abort(__LOCATION__, & + "Error while reading GTH potential from input file") + END IF + ELSE + IF (update_input) THEN + irep = irep + 1 + CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, & + c_val=TRIM(line_att)) + END IF + line_att = "" + END IF + IF (nprj_ppnl > 1) THEN + CALL symmetrize_matrix(kprj_ppnl(:, :, l), "upper_to_lower") + END IF + END IF ! SOC lprj_ppnl_max = MAX(lprj_ppnl_max, l + 2*(nprj_ppnl - 1)) - END DO + END DO ! lppnl potential%nppnl = nppnl CALL init_orbital_pointers(lprj_ppnl_max) @@ -2210,12 +2283,17 @@ CONTAINS 1, nprj_ppnl_max, & 0, lppnl) potential%hprj_ppnl(:, :, :) = hprj_ppnl(:, :, :) + CALL reallocate(potential%kprj_ppnl, 1, nprj_ppnl_max, & + 1, nprj_ppnl_max, & + 0, lppnl) + potential%kprj_ppnl(:, :, :) = kprj_ppnl(:, :, :) CALL reallocate(potential%cprj, 1, ncoset(lprj_ppnl_max), 1, nppnl) CALL reallocate(potential%cprj_ppnl, 1, nprj_ppnl_max, 0, lppnl) CALL reallocate(potential%vprj_ppnl, 1, nppnl, 1, nppnl) + CALL reallocate(potential%wprj_ppnl, 1, nppnl, 1, nppnl) - DEALLOCATE (hprj_ppnl) + DEALLOCATE (hprj_ppnl, kprj_ppnl) END IF EXIT search_loop END IF @@ -2232,14 +2310,17 @@ CONTAINS END DO search_loop IF (.NOT. read_from_input) THEN - ! Dump the potential info the in potential section + ! Dump the potential info in the potential section IF (match .AND. update_input) THEN irep = irep + 1 - WRITE (line_att, '(A)') " # Potential name: "//apname2(:strlen2)//" for symbol: "//symbol2(:strlen1) + WRITE (UNIT=line_att, FMT="(T9,A)") & + "# Potential name: "//TRIM(ADJUSTL(apname2(:strlen2)))// & + " for element symbol: "//TRIM(ADJUSTL(symbol2(:strlen1))) CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, & c_val=TRIM(line_att)) irep = irep + 1 - WRITE (line_att, '(A)') " # Potential read from the potential filename: "//TRIM(potential_file_name) + WRITE (UNIT=line_att, FMT="(T9,A)") & + "# Potential read from the potential filename: "//TRIM(ADJUSTL(potential_file_name)) CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, & c_val=TRIM(line_att)) END IF @@ -2384,6 +2465,7 @@ CONTAINS ! ************************************************************************************************** SUBROUTINE set_fist_potential(potential, apol, cpol, qeff, mm_radius, & qmmm_corr_radius, qmmm_radius) + TYPE(fist_potential_type), INTENT(INOUT) :: potential REAL(KIND=dp), INTENT(IN), OPTIONAL :: apol, cpol, qeff, mm_radius, & qmmm_corr_radius, qmmm_radius @@ -2398,7 +2480,7 @@ CONTAINS END SUBROUTINE set_fist_potential ! ************************************************************************************************** -!> \brief Set the attributes of a GTH potential data set. +!> \brief Set the attributes of a GTH potential data set. !> \param potential ... !> \param name ... !> \param alpha_core_charge ... @@ -2423,6 +2505,7 @@ CONTAINS !> \param cprj ... !> \param cprj_ppnl ... !> \param vprj_ppnl ... +!> \param wprj_ppnl ... !> \param hprj_ppnl ... !> \param kprj_ppnl ... !> \date 11.01.2002 @@ -2434,7 +2517,8 @@ CONTAINS ppl_radius, ppnl_radius, lppnl, lprj_ppnl_max, & nexp_ppl, nppnl, nprj_ppnl_max, z, zeff, zeff_correction, & alpha_ppnl, cexp_ppl, elec_conf, nprj_ppnl, cprj, cprj_ppnl, & - vprj_ppnl, hprj_ppnl, kprj_ppnl) + vprj_ppnl, wprj_ppnl, hprj_ppnl, kprj_ppnl) + TYPE(gth_potential_type), INTENT(INOUT) :: potential CHARACTER(LEN=default_string_length), INTENT(IN), & OPTIONAL :: name @@ -2447,7 +2531,7 @@ CONTAINS REAL(KIND=dp), INTENT(IN), OPTIONAL :: zeff, zeff_correction REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: alpha_ppnl, cexp_ppl INTEGER, DIMENSION(:), OPTIONAL, POINTER :: elec_conf, nprj_ppnl - REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: cprj, cprj_ppnl, vprj_ppnl + REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: cprj, cprj_ppnl, vprj_ppnl, wprj_ppnl REAL(KIND=dp), DIMENSION(:, :, :), OPTIONAL, & POINTER :: hprj_ppnl, kprj_ppnl @@ -2481,9 +2565,10 @@ CONTAINS IF (PRESENT(nprj_ppnl)) potential%nprj_ppnl => nprj_ppnl IF (PRESENT(cprj)) potential%cprj => cprj IF (PRESENT(cprj_ppnl)) potential%cprj_ppnl => cprj_ppnl - IF (PRESENT(vprj_ppnl)) potential%vprj_ppnl => vprj_ppnl IF (PRESENT(hprj_ppnl)) potential%hprj_ppnl => hprj_ppnl IF (PRESENT(kprj_ppnl)) potential%kprj_ppnl => kprj_ppnl + IF (PRESENT(vprj_ppnl)) potential%vprj_ppnl => vprj_ppnl + IF (PRESENT(wprj_ppnl)) potential%wprj_ppnl => wprj_ppnl END SUBROUTINE set_gth_potential @@ -2608,16 +2693,14 @@ CONTAINS END SUBROUTINE set_sgp_potential ! ************************************************************************************************** -!> \brief ... +!> \brief Write an atomic all-electron potential data set to the output unit !> \param potential ... !> \param output_unit ... +!> \par History +!> - Creation (09.02.2002, MK) ! ************************************************************************************************** SUBROUTINE write_all_potential(potential, output_unit) - ! Write an atomic all-electron potential data set to the output unit. - - ! - Creation (09.02.2002,MK) - TYPE(all_potential_type), INTENT(IN) :: potential INTEGER, INTENT(in) :: output_unit @@ -2641,16 +2724,14 @@ CONTAINS END SUBROUTINE write_all_potential ! ************************************************************************************************** -!> \brief ... +!> \brief Write an atomic local potential data set to the output unit !> \param potential ... !> \param output_unit ... +!> \par History +!> - Creation (24.01.2014, JGH) ! ************************************************************************************************** SUBROUTINE write_local_potential(potential, output_unit) - ! Write an atomic local potential data set to the output unit. - - ! - Creation (24.01.2014,JGH) - TYPE(local_potential_type), INTENT(IN) :: potential INTEGER, INTENT(in) :: output_unit @@ -2671,15 +2752,14 @@ CONTAINS END SUBROUTINE write_local_potential ! ************************************************************************************************** -!> \brief ... +!> \brief Write an atomic GTH potential data set to the output unit !> \param potential ... !> \param output_unit ... +!> \par History +!> - Creation (09.02.2002, MK) ! ************************************************************************************************** SUBROUTINE write_gth_potential(potential, output_unit) - ! Write an atomic GTH potential data set to the output unit. - ! - Creation (09.02.2002,MK) - TYPE(gth_potential_type), INTENT(IN) :: potential INTEGER, INTENT(in) :: output_unit @@ -2711,9 +2791,16 @@ CONTAINS r, (potential%cexp_ppl(i)*r**(2*(i - 1)), i=1, potential%nexp_ppl) IF (potential%lppnl > -1) THEN - WRITE (UNIT=output_unit, FMT="(/,T8,A,/,/,T20,A,/)") & - "Parameters of the non-local part of the GTH pseudopotential:", & - "l r(l) h(i,j,l)" + IF (potential%soc) THEN + WRITE (UNIT=output_unit, FMT="(/,T8,A,/,/,(T20,A))") & + "Parameters of the non-local part of the GTH (SOC) pseudopotential:", & + "l r(l) h(i,j,l)", & + " k(i,j,l)" + ELSE + WRITE (UNIT=output_unit, FMT="(/,T8,A,/,/,T20,A,/)") & + "Parameters of the non-local part of the GTH pseudopotential:", & + "l r(l) h(i,j,l)" + END IF DO l = 0, potential%lppnl r = SQRT(0.5_dp/potential%alpha_ppnl(l)) WRITE (UNIT=output_unit, FMT="(T19,I2,5F12.6)") & @@ -2722,6 +2809,12 @@ CONTAINS WRITE (UNIT=output_unit, FMT="(T33,4F12.6)") & (potential%hprj_ppnl(i, j, l), j=1, potential%nprj_ppnl(l)) END DO + IF (potential%soc .AND. (l > 0)) THEN + DO i = 1, potential%nprj_ppnl(l) + WRITE (UNIT=output_unit, FMT="(T33,4F12.6)") & + (potential%kprj_ppnl(i, j, l), j=1, potential%nprj_ppnl(l)) + END DO + END IF END DO END IF END IF @@ -2802,7 +2895,8 @@ CONTAINS !> \brief Copy an all_potential_type to a new, unallocated variable !> \param pot_in the input potential to copy !> \param pot_out the newly copied and allocated potential -!> \par History: created 12.2019 (A. Bussy) +!> \par History +!> - Creation (12.2019, A. Bussy) ! ************************************************************************************************** SUBROUTINE copy_all_potential(pot_in, pot_out) @@ -2830,7 +2924,8 @@ CONTAINS !> \brief Copy a gth_potential_type to a new, unallocated variable !> \param pot_in the input potential to copy !> \param pot_out the newly copied and allocated potential -!> \par History: created 12.2019 (A. Bussy) +!> \par History +!> - Creation (12.2019, A. Bussy) ! ************************************************************************************************** SUBROUTINE copy_gth_potential(pot_in, pot_out) @@ -2889,11 +2984,6 @@ CONTAINS LBOUND(pot_in%cprj_ppnl, 2):UBOUND(pot_in%cprj_ppnl, 2))) pot_out%cprj_ppnl(:, :) = pot_in%cprj_ppnl(:, :) END IF - IF (ASSOCIATED(pot_in%vprj_ppnl)) THEN - ALLOCATE (pot_out%vprj_ppnl(LBOUND(pot_in%vprj_ppnl, 1):UBOUND(pot_in%vprj_ppnl, 1), & - LBOUND(pot_in%vprj_ppnl, 2):UBOUND(pot_in%vprj_ppnl, 2))) - pot_out%vprj_ppnl(:, :) = pot_in%vprj_ppnl(:, :) - END IF IF (ASSOCIATED(pot_in%hprj_ppnl)) THEN ALLOCATE (pot_out%hprj_ppnl(LBOUND(pot_in%hprj_ppnl, 1):UBOUND(pot_in%hprj_ppnl, 1), & LBOUND(pot_in%hprj_ppnl, 2):UBOUND(pot_in%hprj_ppnl, 2), & @@ -2906,6 +2996,16 @@ CONTAINS LBOUND(pot_in%kprj_ppnl, 3):UBOUND(pot_in%kprj_ppnl, 3))) pot_out%kprj_ppnl(:, :, :) = pot_in%kprj_ppnl(:, :, :) END IF + IF (ASSOCIATED(pot_in%vprj_ppnl)) THEN + ALLOCATE (pot_out%vprj_ppnl(LBOUND(pot_in%vprj_ppnl, 1):UBOUND(pot_in%vprj_ppnl, 1), & + LBOUND(pot_in%vprj_ppnl, 2):UBOUND(pot_in%vprj_ppnl, 2))) + pot_out%vprj_ppnl(:, :) = pot_in%vprj_ppnl(:, :) + END IF + IF (ASSOCIATED(pot_in%wprj_ppnl)) THEN + ALLOCATE (pot_out%wprj_ppnl(LBOUND(pot_in%wprj_ppnl, 1):UBOUND(pot_in%wprj_ppnl, 1), & + LBOUND(pot_in%wprj_ppnl, 2):UBOUND(pot_in%wprj_ppnl, 2))) + pot_out%wprj_ppnl(:, :) = pot_in%wprj_ppnl(:, :) + END IF IF (ASSOCIATED(pot_in%alpha_nlcc)) THEN ALLOCATE (pot_out%alpha_nlcc(LBOUND(pot_in%alpha_nlcc, 1):UBOUND(pot_in%alpha_nlcc, 1))) pot_out%alpha_nlcc(:) = pot_in%alpha_nlcc(:) @@ -2952,7 +3052,8 @@ CONTAINS !> \brief Copy a sgp_potential_type to a new, unallocated variable !> \param pot_in the input potential to copy !> \param pot_out the newly copied and allocated potential -!> \par History: created 12.2019 (A. Bussy) +!> \par History +!> - Creation (12.2019, A. Bussy) ! ************************************************************************************************** SUBROUTINE copy_sgp_potential(pot_in, pot_out) diff --git a/tests/QS/regtest-gpw-1/H2O-geoopt.inp b/tests/QS/regtest-gpw-1/H2O-geoopt.inp index 3b54aec4c2..ec9129108a 100644 --- a/tests/QS/regtest-gpw-1/H2O-geoopt.inp +++ b/tests/QS/regtest-gpw-1/H2O-geoopt.inp @@ -2,7 +2,7 @@ EPS_CHECK_DIAG 1.0E-14 PREFERRED_DIAG_LIBRARY ScaLAPACK PRINT_LEVEL low - PROJECT H2O-geoopt + PROJECT " H2O geoopt " # check digestion of spaces RUN_TYPE GEO_OPT &END GLOBAL &MOTION @@ -35,7 +35,7 @@ STRESS_TENSOR ANALYTICAL &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL + POTENTIAL_FILE_NAME "GTH_SOC_POTENTIALS" # quotes needed to allow for this comment &MGRID CUTOFF 200 &END MGRID diff --git a/tests/QS/regtest-gw-kpoints/G0W0_IH_SOC.inp b/tests/QS/regtest-gw-kpoints/G0W0_IH_SOC.inp index 870e078e13..68d15451ba 100644 --- a/tests/QS/regtest-gw-kpoints/G0W0_IH_SOC.inp +++ b/tests/QS/regtest-gw-kpoints/G0W0_IH_SOC.inp @@ -1,5 +1,5 @@ &GLOBAL - PROJECT IH + PROJECT IH PRINT_LEVEL MEDIUM RUN_TYPE ENERGY &TIMINGS @@ -13,7 +13,7 @@ BASIS_SET_FILE_NAME HFX_BASIS BASIS_SET_FILE_NAME ./REGTEST_BASIS_I SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS + POTENTIAL_FILE_NAME GTH_SOC_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 20