diff --git a/data/ECP_POTENTIALS b/data/ECP_POTENTIALS new file mode 100644 index 0000000000..3affee9038 --- /dev/null +++ b/data/ECP_POTENTIALS @@ -0,0 +1,5979 @@ +# Stuttgart RLC ECP EMSL Basis Set Exchange Library 2/15/16 4:01 AM +# Elements References +# -------- ---------- +# Li - Be: P. Fuentealba, H. Preuss, H. Stoll, L. v. Szentpaly, Chem. Phys. Lett. +# Na 89, 418 (1982). +# B - Ne: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, Mol. Phys. 80, +# 1431 (1993). +# Mg : P. Fuentealba, L. v. Szentpaly, H. Preuss, H. Stoll, J. Phys. B 18, +# 1287 (1985). +# Al : G. Igel-Mann, H. Stoll, H. Preuss, Mol. Phys. 65, 1321 (1988). +# Hg - Rn: W. Kuechle, M. Dolg, H. Stoll, H. Preuss, Mol. Phys. 74, 1245 (1991). +# +Stuttgart_RLC_ECP +Li nelec 2 +Li ul +2 1.000000000 0.000000000 +Li S +2 1.276000000 5.786000000 +Li P +2 1.607000000 -1.065000000 +Be nelec 2 +Be ul +2 1.000000000 0.000000000 +Be S +2 2.653000000 13.325000000 +Be P +2 3.120000000 -1.574000000 +B nelec 2 +B ul +2 1.000000000 0.000000000 +B S +2 4.506100000 23.992960000 +B P +2 5.229500000 -1.766724000 +B D +2 0.010800000 -0.001754000 +C nelec 2 +C ul +2 1.000000000 0.000000000 +C S +2 6.401052000 33.121638000 +C P +2 7.307747000 -1.986257000 +C D +2 5.961796000 -9.454318000 +N nelec 2 +N ul +2 1.000000000 0.000000000 +N S +2 7.977232000 38.533831000 +N P +2 10.183854000 -2.550810000 +N D +2 11.559947000 -2.995545000 +O nelec 2 +O ul +2 1.000000000 0.000000000 +O S +2 10.445670000 50.771069000 +O P +2 18.045174000 -4.903551000 +O D +2 8.164798000 -3.312124000 +F nelec 2 +F ul +2 1.000000000 0.000000000 +F S +2 22.350400000 102.597952000 +2 11.175200000 19.049663000 +F P +2 26.476800000 -15.143960000 +2 13.238400000 2.802921000 +F D +2 0.031600000 -0.001863000 +Ne nelec 2 +Ne ul +2 1.000000000 0.000000000 +Ne S +2 31.860162000 112.525435660 +2 12.362219000 28.300834540 +Ne P +2 21.508034000 -11.126585430 +2 12.910447000 3.387549190 +Ne D +2 0.850385000 -0.184089210 +Na nelec 10 +Na ul +2 1.000000000 0.000000000 +Na S +2 1.378000000 10.839000000 +Na P +2 0.663900000 2.303000000 +Na D +2 0.924900000 -1.777000000 +Mg nelec 10 +Mg ul +2 1.000000000 0.000000000 +Mg S +2 1.732000000 14.676000000 +Mg P +2 1.115000000 5.175700000 +Mg D +2 1.203000000 -1.816000000 +Al nelec 10 +Al ul +2 1.000000000 0.000000000 +Al S +2 2.198225000 20.409813000 +Al P +2 1.601395000 8.980495000 +Al D +2 1.499026000 -1.970411000 +Si nelec 10 +Si ul +2 1.000000000 0.000000000 +Si S +2 2.713621970 26.623318650 +Si P +2 1.966879870 10.929953910 +Si D +2 2.710016000 -4.669412000 +P nelec 10 +P ul +2 1.000000000 0.000000000 +P S +2 2.940559860 26.532261310 +P P +2 2.227712550 11.497210210 +P D +2 5.661706000 -16.772780000 +S nelec 10 +S ul +2 1.000000000 0.000000000 +S S +2 3.743891640 37.974819000 +S P +2 3.086087440 18.790529310 +S D +2 4.862414000 -7.837964000 +Cl nelec 10 +Cl ul +2 1.000000000 0.000000000 +Cl S +2 6.394300000 33.136632000 +2 3.197100000 16.270728000 +Cl P +2 5.620700000 24.416993000 +2 2.810300000 7.683050000 +Cl D +2 5.338100000 -8.587649000 +Ar nelec 10 +Ar ul +2 1.000000000 0.000000000 +Ar S +2 10.261721000 68.667788010 +2 3.952725000 24.042766290 +Ar P +2 5.392714000 27.730763310 +2 2.699967000 4.045459040 +Ar D +2 8.086235000 -8.137476960 +2 4.016632000 -1.664528080 +Ar F +2 5.208459000 -3.400098450 +K nelec 18 +K ul +2 1.000000000 0.000000000 +K S +2 0.853000000 13.564000000 +K P +2 0.369600000 2.648000000 +K D +2 0.663900000 -4.517000000 +Ca nelec 18 +Ca ul +2 1.000000000 0.000000000 +Ca S +2 0.898000000 12.466000000 +Ca P +2 0.548000000 5.146000000 +Ca D +2 1.119000000 -7.709000000 +Zn nelec 28 +Zn ul +2 1.000000000 0.000000000 +Zn S +2 1.500000000 14.936800000 +2 0.750000000 -2.626600000 +Zn P +2 1.500000000 11.432900000 +2 0.750000000 -1.493900000 +Zn D +2 0.750000000 1.169000000 +2 0.375000000 0.370700000 +Ga nelec 28 +Ga ul +2 1.000000000 0.000000000 +Ga S +2 5.215960000 203.853972000 +Ga P +2 4.308904000 156.103390000 +Ga D +2 0.496357000 1.031647000 +Ga F +2 1.715170000 -10.673735000 +Ge nelec 28 +Ge ul +2 1.000000000 0.000000000 +Ge S +2 4.815409000 149.246579000 +Ge P +2 4.169515000 132.844335000 +Ge D +2 0.591958000 1.346154000 +Ge F +2 1.791770000 -7.044223000 +As nelec 28 +As ul +2 1.000000000 0.000000000 +As S +2 3.612625000 53.965620000 +As P +2 3.907926000 88.949088000 +As D +2 1.926467000 22.420288000 +As F +2 1.773434000 -4.704815000 +Se nelec 28 +Se ul +2 1.000000000 0.000000000 +Se S +2 4.237057000 79.663345000 +Se P +2 2.910334000 31.560993000 +Se D +2 2.335701000 30.804610000 +Se F +2 2.254639000 -6.546875000 +Br nelec 28 +Br ul +2 1.000000000 0.000000000 +Br S +2 5.021800000 61.513721000 +2 2.510900000 9.021493000 +Br P +2 4.281400000 53.875864000 +2 2.140700000 4.629402000 +Br D +2 2.880000000 20.849677000 +2 1.440000000 2.965444000 +Br F +2 2.720700000 -8.161493000 +Kr nelec 28 +Kr ul +2 1.000000000 0.000000000 +Kr S +2 5.877718000 73.915693900 +2 3.084622000 16.168250800 +Kr P +2 5.164110000 58.517691010 +2 2.358302000 8.259100730 +Kr D +2 3.215362000 33.458227760 +2 1.285008000 0.677253310 +Kr F +2 4.082869000 -15.158698590 +2 1.193960000 -0.174088250 +Kr G +2 3.180775000 -6.833158770 +Rb nelec 36 +Rb ul +2 1.000000000 0.000000000 +Rb S +2 1.012000000 45.272000000 +Rb P +2 0.303600000 2.830000000 +Rb D +2 0.383800000 -1.975000000 +Sr nelec 36 +Sr ul +2 1.000000000 0.000000000 +Sr S +2 0.796200000 15.387000000 +Sr P +2 0.421200000 5.077000000 +Sr D +2 0.492700000 -2.248000000 +In nelec 46 +In ul +2 1.000000000 0.000000000 +In S +2 1.435091000 29.165219000 +2 0.695805000 -4.190806000 +In P +2 1.440832000 36.990542000 +2 0.701392000 -3.365820000 +In D +2 0.961236000 20.000531000 +In F +2 0.884369000 -6.019092000 +Sn nelec 46 +Sn ul +2 1.000000000 0.000000000 +Sn S +2 1.969725000 67.925347000 +2 0.972375000 -7.478546000 +Sn P +2 1.999210000 56.602880000 +2 0.999042000 -2.161776000 +Sn D +2 0.500361000 2.576336000 +Sn F +2 1.230880000 -10.109253000 +Sb nelec 46 +Sb ul +2 1.000000000 0.000000000 +Sb S +2 2.491091000 68.427938000 +2 1.341575000 -4.398631000 +Sb P +2 2.143864000 63.965469000 +2 0.585503000 -0.578726000 +Sb D +2 0.795401000 7.803661000 +Sb F +2 1.609251000 -14.517687000 +Te nelec 46 +Te ul +2 1.000000000 0.000000000 +Te S +2 2.923794000 50.083805000 +2 1.152754000 1.968140000 +Te P +2 2.603086000 119.820702000 +2 0.985448000 -2.039048000 +Te D +2 1.435019000 37.757214000 +Te F +2 1.939270000 -17.864641000 +I nelec 46 +I ul +2 1.000000000 0.000000000 +I S +2 3.51120000 83.11386300 +2 1.75560000 5.20187600 +I P +2 2.96880000 82.81110900 +2 1.48440000 3.37968200 +I D +2 1.90660000 10.30427700 +2 0.95330000 7.58803200 +I F +2 2.30750000 -21.47793600 +Xe nelec 46 +Xe ul +2 1.000000000 0.000000000 +Xe S +2 3.940263000 122.763829340 +2 2.277264000 8.308851150 +Xe P +2 3.028373000 68.823004370 +2 1.394319000 3.646742230 +Xe D +2 2.122605000 23.652078540 +2 0.798669000 3.258441130 +Xe F +2 6.164360000 -47.703198760 +2 1.542374000 -6.541139910 +Xe G +2 1.847892000 -7.105850600 +Cs nelec 54 +Cs ul +2 1.000000000 0.000000000 +Cs S +2 1.160000000 303.500000000 +Cs P +2 0.244700000 2.930000000 +Cs D +2 0.242700000 -1.138000000 +Ba nelec 54 +Ba ul +2 1.000000000 0.000000000 +Ba S +2 0.635600000 16.710000000 +Ba P +2 0.321400000 4.874000000 +Ba D +2 0.240300000 -0.842700000 +Hg nelec 78 +Hg ul +2 1.000000000 0.000000000 +Hg S +2 0.227210000 -0.696178000 +2 1.657530000 27.758105000 +2 10.000248000 48.780475000 +Hg P +2 0.398377000 -2.735811000 +2 0.647307000 8.575637000 +Hg D +2 0.217999000 -0.013118000 +2 0.386058000 2.792862000 +Hg F +2 0.500000000 -2.635164000 +Hg G +2 0.800756000 -13.393716000 +Tl nelec 78 +Tl ul +2 1.000000000 0.000000000 +Tl S +2 0.326238000 -1.016498000 +2 1.977541000 51.707959000 +2 10.000000000 73.186683000 +Tl P +2 0.543063000 -2.962673000 +2 1.032140000 19.730431000 +Tl D +2 0.354817000 2.772690000 +2 0.709633000 -3.979439000 +Tl F +2 0.689156000 -4.426786000 +Tl G +2 0.820617000 -12.270540000 +Pb nelec 78 +Pb ul +2 1.000000000 0.000000000 +Pb S +2 0.529161000 -1.873342000 +2 1.456727000 20.860797000 +2 9.999911000 97.587955000 +Pb P +2 0.678119000 -7.768209000 +2 1.249013000 51.719254000 +Pb D +2 0.307446000 1.300760000 +2 0.744930000 2.640822000 +Pb F +2 0.848699000 -5.706056000 +Pb G +2 0.999941000 -7.484184000 +Bi nelec 78 +Bi ul +2 1.000000000 0.000000000 +Bi S +2 0.161152000 -0.161988000 +2 1.509835000 14.031690000 +2 10.000000000 122.047401000 +Bi P +2 0.760490000 -6.188526000 +2 1.426415000 51.045868000 +Bi D +2 0.780226000 20.535804000 +2 0.260075000 -0.136196000 +Bi F +2 0.973608000 -6.414226000 +Bi G +2 1.088195000 -6.656064000 +Po nelec 78 +Po ul +2 1.000000000 0.000000000 +Po S +2 0.922386000 -4.159304000 +2 1.781915000 33.830354000 +2 10.000000000 146.339101000 +Po P +2 0.724291000 -4.125311000 +2 1.363860000 35.007078000 +Po D +2 0.476979000 1.206518000 +2 0.953957000 13.356125000 +Po F +2 1.075454000 -6.775174000 +Po G +2 1.122096000 -5.515441000 +At nelec 78 +At ul +2 1.000000000 0.000000000 +At S +2 0.922386000 -5.528461000 +2 1.781915000 39.568869000 +2 10.000000000 170.711386000 +At P +2 0.724291000 -2.295387000 +2 1.363860000 25.492920000 +At D +2 0.635972000 4.865107000 +2 1.271943000 14.579413000 +At F +2 1.154108000 -6.857867000 +At G +2 1.345115000 -7.613039000 +Rn nelec 78 +Rn ul +2 1.000000000 0.000000000 +Rn S +2 0.922386000 -5.019005000 +2 1.781915000 37.036790000 +2 10.804601000 195.103308000 +Rn P +2 0.724291000 -1.966481000 +2 1.363860000 23.464059000 +Rn D +2 0.769400000 7.483457000 +2 1.538800000 9.361900000 +Rn F +2 1.213897000 -6.763150000 +Rn G +2 1.576469000 -9.915662000 +Ac nelec 78 +Ac ul +2 1.000000000 0.000000000 +Ac S +2 4.063653000 113.054397000 +2 1.883995000 17.083233000 +2 0.886567000 -2.666615000 +Ac P +2 3.986181000 115.937655000 +2 2.000160000 18.329978000 +2 0.960841000 1.307434000 +Ac D +2 4.147972000 60.863740000 +2 2.234563000 29.382289000 +2 0.913695000 6.969850000 +Ac F +2 3.998938000 48.646071000 +2 1.998840000 -29.410160000 +2 0.995641000 2.553106000 +Ac G +2 2.858599000 -25.140209000 +2 0.887502000 -0.341970000 +Th nelec 78 +Th ul +2 1.000000000 0.000000000 +Th S +2 4.063653000 113.326466000 +2 1.883995000 15.663755000 +2 0.886567000 -2.765902000 +Th P +2 3.986181000 115.953483000 +2 2.000160000 15.762190000 +2 0.960841000 1.378850000 +Th D +2 4.147972000 59.747811000 +2 2.234563000 17.820683000 +2 0.913695000 6.913661000 +Th F +2 3.998938000 49.624378000 +2 1.998840000 -26.641861000 +2 0.995641000 1.762748000 +Th G +2 3.166379000 -28.595941000 +2 0.860105000 -0.309653000 +Pa nelec 78 +Pa ul +2 1.000000000 0.000000000 +Pa S +2 4.063653000 113.294844000 +2 1.883995000 15.513863000 +2 0.886567000 -3.143943000 +Pa P +2 3.986181000 115.895288000 +2 2.000160000 15.486291000 +2 0.960841000 0.976283000 +Pa D +2 4.147972000 59.669213000 +2 2.234563000 17.343726000 +2 0.913695000 6.444698000 +Pa F +2 3.998938000 51.677083000 +2 1.998840000 -22.941290000 +2 0.995641000 0.450258000 +Pa G +2 3.480650000 -31.873318000 +2 0.860105000 -0.311399000 +U nelec 78 +U ul +2 1.000000000 0.000000000 +U S +2 4.063653000 112.920103000 +2 1.883995000 15.647500000 +2 0.886567000 -3.689971000 +U P +2 3.986181000 118.758016000 +2 2.000160000 15.077228000 +2 0.960841000 0.556720000 +U D +2 4.147972000 60.855892000 +2 2.234563000 29.280047000 +2 0.913695000 4.998029000 +U F +2 3.998938000 49.924035000 +2 1.998840000 -24.674042000 +2 0.995641000 1.389480000 +U G +2 3.817422000 -36.040977000 +2 0.262501000 -0.090511000 +Np nelec 78 +Np ul +2 1.000000000 0.000000000 +Np S +2 4.063653000 112.934860000 +2 1.883995000 15.549432000 +2 0.886567000 -4.135857000 +Np P +2 3.986181000 118.823594000 +2 2.000160000 15.280487000 +2 0.960841000 0.023696000 +Np D +2 4.147972000 60.813401000 +2 2.234563000 28.992308000 +2 0.913695000 4.444990000 +Np F +2 3.998938000 49.540431000 +2 1.998840000 -25.566757000 +2 0.995641000 1.888886000 +Np G +2 4.201531000 -39.834114000 +2 0.345078000 -0.141655000 +Pu nelec 78 +Pu ul +2 1.000000000 0.000000000 +Pu S +2 4.063653000 113.806678000 +2 1.883995000 16.000761000 +2 0.886567000 -4.839949000 +Pu P +2 3.986181000 118.769014000 +2 2.000160000 15.005465000 +2 0.960841000 -0.445820000 +Pu D +2 4.147972000 60.838015000 +2 2.234563000 29.140991000 +2 0.913695000 3.925573000 +Pu F +2 3.998938000 49.578334000 +2 1.998840000 -25.370992000 +2 0.995641000 1.929965000 +Pu G +2 3.479904000 -32.535111000 +2 0.163718000 0.235917000 +Am nelec 78 +Am ul +2 1.000000000 0.000000000 +Am S +2 4.063653000 153.797169000 +2 1.883995000 -10.639855000 +2 0.886567000 1.270709000 +Am P +2 3.986181000 118.779064000 +2 2.000160000 14.955696000 +2 0.960841000 -1.046280000 +Am D +2 4.147972000 60.833778000 +2 2.234563000 29.099489000 +2 0.913695000 3.333610000 +Am F +2 3.998938000 48.971137000 +2 1.998840000 -26.595854000 +2 0.995641000 2.477384000 +Am G +2 3.940205000 -37.955572000 +2 0.174609000 0.249659000 +Cm nelec 78 +Cm ul +2 1.000000000 0.000000000 +Cm S +2 4.063653000 253.671746000 +2 1.883995000 -11.652159000 +2 0.886567000 -3.396770000 +Cm P +2 3.986181000 118.740486000 +2 2.000160000 14.871570000 +2 0.960841000 -1.176509000 +Cm D +2 4.147972000 60.901023000 +2 2.234563000 29.500385000 +2 0.913695000 3.206729000 +Cm F +2 3.998938000 47.234614000 +2 1.998840000 -28.715453000 +2 0.995641000 3.783521000 +Cm G +2 4.082153000 -39.543894000 +2 0.274182000 0.430726000 +Bk nelec 78 +Bk ul +2 1.000000000 0.000000000 +Bk S +2 4.063653000 203.637829000 +2 1.883995000 -11.667761000 +2 0.886567000 -2.227776000 +Bk P +2 3.986181000 118.715410000 +2 2.000160000 14.614616000 +2 0.960841000 -2.062679000 +Bk D +2 4.147972000 60.829711000 +2 2.234563000 29.058027000 +2 0.913695000 2.631080000 +Bk F +2 3.998938000 49.018886000 +2 1.998840000 -26.010171000 +2 0.995641000 2.509418000 +Bk G +2 4.546792000 -44.641695000 +2 0.295253000 0.440153000 +Cf nelec 78 +Cf ul +2 1.000000000 0.000000000 +Cf S +2 4.063653000 263.527609000 +2 1.883995000 -12.595167000 +2 0.886567000 -5.520887000 +Cf P +2 3.986181000 118.668910000 +2 2.000160000 14.422696000 +2 0.960841000 -2.426644000 +Cf D +2 4.147972000 60.818653000 +2 2.234563000 28.989469000 +2 0.913695000 2.266591000 +Cf F +2 3.998938000 48.415376000 +2 1.998840000 -26.421916000 +2 0.995641000 2.891692000 +Cf G +2 5.232491000 -52.587008000 +2 0.243751000 0.352044000 +Es nelec 78 +Es ul +2 1.000000000 0.000000000 +Es S +2 4.063653000 253.521830000 +2 1.883995000 -12.758501000 +2 0.886567000 -5.800753000 +Es P +2 3.986181000 118.674152000 +2 2.000160000 14.342959000 +2 0.960841000 -2.994427000 +Es D +2 4.147972000 60.844869000 +2 2.234563000 29.123412000 +2 0.913695000 1.811065000 +Es F +2 3.998938000 48.232791000 +2 1.998840000 -27.287675000 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-67.006765000 +2 0.334542000 0.486220000 +No nelec 78 +No ul +2 1.000000000 0.000000000 +No S +2 4.063653000 303.281335000 +2 1.883995000 -14.016624000 +2 0.886567000 -9.935065000 +No P +2 3.986181000 118.532926000 +2 2.000160000 13.754070000 +END Stuttgart_RLC_ECP + +# Stuttgart RSC 1997 ECP EMSL Basis Set Exchange Library 2/15/16 4:15 AM +# ELEMENTS REFERENCES +# --------- ---------- +# +Stuttgart_RSC_ECP +K nelec 10 +K ul +2 1.000000000 0.000000000 +K S +2 6.843807000 92.252639000 +K P +2 4.217857000 23.498035000 +K D +2 6.497537000 -7.315420000 +K F +2 6.123613000 -3.858320000 +Ca nelec 10 +Ca ul +2 1.000000000 0.000000000 +Ca S +2 11.231672000 138.785174000 +2 4.671960000 16.504244000 +Ca P +2 11.156907000 83.123664000 +2 4.810141000 13.502272000 +Ca D +2 13.754728000 -16.201965000 +2 4.762470000 -1.132390000 +Ca F +2 12.765846000 -26.728178000 +Sc nelec 10 +Sc ul +2 1.000000000 0.000000000 +Sc S +2 11.500000000 138.538152000 +2 5.184000000 14.834042000 +Sc P +2 10.930000000 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1.000000000 0.000000000 +Fm S +2 26.499713560 1201.222799830 +Fm P +2 8.455091350 179.580219040 +Fm D +2 9.526110520 122.515303860 +Fm F +2 6.483649250 29.499639600 +Fm G +2 18.050160510 -80.165201550 +Md nelec 60 +Md ul +2 1.000000000 0.000000000 +Md S +2 26.257029410 1099.410318340 +Md P +2 9.144677440 192.251427770 +Md D +2 9.769849780 129.191583910 +Md F +2 6.967531400 34.329321330 +Md G +2 18.761791720 -82.700152850 +No nelec 60 +No ul +2 1.000000000 0.000000000 +No S +2 26.788774340 1099.412551140 +No P +2 9.671941890 203.319049710 +No D +2 9.659545370 127.627445570 +No F +2 6.604736470 31.661862790 +No G +2 19.486525440 -85.247367410 +Lr nelec 60 +Lr ul +2 1.000000000 0.000000000 +Lr S +2 41.623097500 4933.050204350 +Lr P +2 9.667011760 208.559352320 +Lr D +2 8.455596010 105.298950960 +Lr F +2 7.391012310 36.225703620 +Lr G +2 20.224533420 -87.807982520 +Db nelec 92 +Db ul +2 1.000000000 0.000000000 +Db S +2 8.252941000 480.701749000 +2 1.385043000 -4.739321000 +Db P +2 6.458686000 479.457713000 +2 0.950908000 -1.977112000 +Db D +2 4.100064000 237.725780000 +2 1.265763000 -2.667652000 +Db F +2 1.584504000 20.739531000 +END Stuttgart_RSC_ECP + +# Stuttgart-Koeln MCDHF RSC ECP EMSL Basis Set Exchange Library 2/15/16 4:19 AM +# ELEMENTS REFERENCES +# --------- ---------- +# O: B. Metz and H. Stoll, private communication (KAP) +# Tl: B. Metz, M. Schweizer, H. Stoll, M. Dolg, W. Liu, Theor. Chem. Acc. 104, 22 (2000). +# Ga-As, In-Sb, Pb-Bi: B. Metz, H. Stoll, M. Dolg, J. Chem. Phys. 113, 2563 (2000). +# Se-Kr, Te-Xe, Po-Rn: K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg, J. Chem. Phys., in press (2003). +# Cu, Zn, Ag, Cd, Au, Hg: D. Figgen, G. Rauhut, M. Dolg, and H. Stoll, Chem. Phys. 311, 227 (2005). +# Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007). +# I: K. A. Peterson, B. C. Shepler, D. Figgen, H. Stoll, On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions, Journal of Physical Chemistry A 110, 13877 (2006). +# Hf Ta W Re Os Ir Pt: D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt, Journal of Chemical Physics 130, 164108 (2009). +# +Stuttgart_MCDHF_RSC_ECP +Cu nelec 10 +Cu ul +2 1.0000000 0.0000000 +Cu S +2 30.1105430 355.7505120 +2 13.0763100 70.9309060 +Cu P +2 32.6926140 77.9699310 +2 32.7703390 155.9274480 +2 13.7510670 18.0211320 +2 13.3221660 36.0943720 +Cu D +2 38.9965110 -12.3434100 +2 39.5397880 -18.2733620 +2 12.2875110 -0.9847050 +2 11.4593000 -1.3187470 +Cu F +2 6.1901020 -0.2272640 +2 8.1187800 -0.4687730 +Zn nelec 10 +Zn ul +2 1.0000000 0.0000000 +Zn S +2 34.1740010 399.9863990 +2 14.4563710 85.4897500 +Zn P +2 39.8886830 92.3810770 +2 39.6550170 184.7711760 +2 15.2905460 23.0025410 +2 14.9035240 46.0574270 +Zn D +2 43.7082960 -13.6907340 +2 43.6985360 -20.5439800 +2 15.1507180 -1.3161540 +2 15.2824410 -1.8387150 +Zn F +2 8.1600140 -0.3703600 +2 12.2284220 -1.0629430 +Ga nelec 10 +Ga ul +2 1.0000000 0.0000000 +Ga S +2 25.8803610 370.2730400 +2 7.9012950 9.1906150 +Ga P +2 45.1491900 99.1440010 +2 44.9799810 198.2955120 +2 17.2242510 28.4456530 +2 16.7473290 56.9497050 +Ga D +2 51.9688120 -18.1687970 +2 51.6291170 -27.3802730 +2 15.2417380 -1.5870220 +2 15.3201930 -2.5162920 +2 4.9185890 0.0831660 +2 4.7551030 0.2021980 +Ga F +2 10.7622630 -0.6169900 +2 19.8529390 -3.1385840 +Ge nelec 10 +Ge ul +2 1.0000000 0.0000000 +Ge S +2 27.2422250 370.2360900 +2 7.4679480 9.2146290 +Ge P +2 45.5679910 99.1350340 +2 45.5175050 198.2714540 +2 18.2457690 28.3881210 +2 17.6510780 56.8034710 +Ge D +2 52.7605980 -17.9670850 +2 53.1366630 -26.8155390 +2 14.5640790 -1.3838930 +2 12.6318570 -2.0726630 +2 3.9230420 0.0803340 +2 3.7387740 0.2385290 +Ge F +2 11.4073780 -0.7056800 +2 18.4290540 -2.4759510 +As nelec 10 +As ul +2 1.0000000 0.0000000 +As S +2 28.7251220 370.1140250 +2 6.7676810 9.3492960 +As P +2 45.3310640 99.1421030 +2 44.7674150 198.3078800 +2 19.5390900 28.3830730 +2 18.9734710 56.8714640 +As D +2 51.0571520 -18.4851450 +2 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7.08344100 44.77770800 +2 6.72117900 67.15364800 +2 3.79462600 5.55038700 +2 3.74812500 8.22010400 +Os F +2 2.82627600 8.32833200 +2 2.78119800 11.10310200 +Os G +2 4.49698100 -9.18134300 +2 4.46773800 -11.36160400 +Ir nelec 60 +Ir ul +2 1.00000000 0.00000000 +Ir S +2 13.83147400 426.95814900 +2 7.04791400 65.33881300 +Ir P +2 11.10643300 88.07544200 +2 10.45655200 176.12477000 +2 6.37961400 12.68226000 +2 5.06472600 24.63594900 +Ir D +2 7.54875400 46.43325800 +2 7.26530800 69.63807400 +2 3.80096900 6.15024800 +2 3.71828000 9.46356000 +Ir F +2 3.09870600 9.48361000 +2 3.04946100 12.64274200 +Ir G +2 4.96979000 -10.41069700 +2 4.93561400 -12.86319600 +Pt nelec 60 +Pt ul +2 1.00000000 0.00000000 +Pt S +2 14.60450000 429.64608700 +2 7.21828700 73.15688400 +Pt P +2 11.57716200 88.02291700 +2 10.88384300 175.99819600 +2 6.42440300 13.68227400 +2 5.22419800 27.41465100 +Pt D +2 7.69961000 43.55785200 +2 7.55080800 65.36910800 +2 3.96116400 7.01859600 +2 3.87277700 11.39173300 +Pt F +2 3.37986900 10.71022000 +2 3.32625500 14.27812500 +Pt G +2 5.45202000 -11.65174900 +2 5.41258500 -14.37552500 +Au nelec 60 +Au ul +2 1.0000000 0.0000000 +Au S +2 13.5232180 426.6418670 +2 6.2643840 36.8006680 +Au P +2 11.4138670 87.0020910 +2 10.3292150 174.0043700 +2 5.7074240 8.8706100 +2 4.8281650 17.9024380 +Au D +2 7.4309630 49.8836550 +2 8.3219900 74.6845490 +2 4.6096420 6.4862270 +2 3.5115070 9.5468210 +Au F +2 3.0846390 8.7916400 +2 3.0247430 11.6584560 +Au G +2 3.9784420 -5.2343370 +2 4.0114910 -6.7381420 +Hg nelec 60 +Hg ul +2 1.0000000 0.0000000 +Hg S +2 12.4130710 275.7747970 +2 6.8979130 49.2678980 +Hg P +2 11.3103200 80.5069840 +2 10.2107730 161.0348240 +2 5.9398040 9.0834160 +2 5.0197550 18.3677730 +Hg D +2 8.4078950 51.1372560 +2 8.2140860 76.7074590 +2 4.0126120 6.5618210 +2 3.7953980 9.8180700 +Hg F +2 3.2731060 9.4290010 +2 3.2083210 12.4948560 +Hg G +2 4.4852960 -6.3384140 +2 4.5132000 -8.0998630 +Tl nelec 60 +Tl ul +2 1.0000000 0.0000000 +Tl S +2 12.1678050 281.2846630 +2 8.2949090 62.4342510 +Tl P +2 7.1514920 4.6334080 +2 5.1728650 9.3417560 +2 9.8910720 72.2992530 +2 9.0033910 144.5580370 +Tl D +2 7.1302180 35.9430390 +2 6.9269060 53.9095930 +2 5.4175700 10.3819390 +2 5.1386810 15.5838220 +Tl F +2 5.6263990 15.8254880 +2 5.5489520 21.1040210 +2 2.8749460 2.9151270 +2 2.8214510 3.8969030 +Tl G +2 6.6790570 -7.4945340 +2 6.7068350 -9.5405750 +2 7.2092840 -7.7979920 +2 7.0709640 -9.2595240 +Pb nelec 60 +Pb ul +2 1.0000000 0.0000000 +Pb S +2 12.2963030 281.2854990 +2 8.6326340 62.5202170 +Pb P +2 10.2417900 72.2768970 +2 8.9241760 144.5910830 +2 6.5813420 4.7586930 +2 6.2554030 9.9406210 +Pb D +2 7.7543360 35.8485070 +2 7.7202810 53.7243420 +2 4.9702640 10.1152560 +2 4.5637890 14.8337310 +Pb F +2 3.8875120 12.2098920 +2 3.8119630 16.1902910 +Pb G +2 5.6915770 -9.0966650 +2 5.7155670 -11.5319960 +Bi nelec 60 +Bi ul +2 1.0000000 0.0000000 +Bi S +2 13.0430900 283.2642270 +2 8.2216820 62.4719590 +Bi P +2 10.4677770 72.0014990 +2 9.1189010 144.0022770 +2 6.7547910 5.0079450 +2 6.2525920 9.9915500 +Bi D +2 8.0814740 36.3962590 +2 7.8905950 54.5976640 +2 4.9555560 9.9842940 +2 4.7045590 14.9814850 +Bi F +2 4.2145460 13.7133830 +2 4.1334000 18.1943080 +Bi G +2 6.2057090 -10.2474430 +2 6.2277820 -12.9557100 +Po nelec 60 +Po ul +2 1.0000000 0.0000000 +Po S +2 13.2772270 283.2447060 +2 8.3995180 62.3964610 +Po P +2 10.6656820 71.9917160 +2 9.2837530 143.9718710 +2 6.8727490 4.9496150 +2 6.3261500 9.7404990 +Po D +2 8.2148660 36.3783830 +2 8.0086960 54.5627150 +2 5.0552270 9.8894990 +2 4.7825530 14.6938770 +Po F +2 5.0132700 17.4282950 +2 4.9846400 23.3803530 +2 1.3267600 0.1633920 +2 1.5287580 0.3245660 +Po G +2 6.7715260 -11.5632940 +2 6.7779250 -14.5097880 +At nelec 60 +At ul +2 1.0000000 0.0000000 +At S +2 30.2008320 49.9571580 +2 13.6123060 283.2103710 +2 8.5293400 62.2810520 +At P +2 10.8540650 71.9823710 +2 9.4682290 143.9035320 +2 7.0311140 4.8717590 +2 6.1438580 8.9830590 +At D +2 8.3135150 36.3632370 +2 7.9989650 54.5489700 +2 5.1799660 9.7762850 +2 4.9422260 14.2647550 +At F +2 5.8121630 19.8701980 +2 5.7537150 26.4164520 +2 2.5134720 0.9949700 +2 2.5362610 1.4907010 +At G +2 9.8957780 -22.2232030 +2 9.7373340 -26.7154760 +2 3.0133310 -0.3730440 +2 3.0977630 -0.4859460 +Rn nelec 60 +Rn ul +2 1.0000000 0.0000000 +Rn S +2 30.1512420 49.9655510 +2 14.5212410 283.0700000 +2 8.0520380 62.0028700 +Rn P +2 11.0099420 71.9691190 +2 9.6176250 143.8605590 +2 7.3360080 4.7147610 +2 6.4062530 9.0130650 +Rn D +2 8.3692200 36.3683650 +2 8.1169750 54.5517610 +2 5.3536560 9.6344870 +2 5.0972120 14.3879020 +Rn F +2 6.3485710 21.7972900 +2 6.2959490 28.9468050 +2 2.8821180 1.4473650 +2 2.9080480 2.1779640 +Rn G +2 11.0152050 -25.2280950 +2 10.9098530 -30.5661210 +2 3.4827610 -0.5748000 +2 3.6004180 -0.7795380 +END Stuttgart_MCDHF_RSC_ECP + + +# CRENBL ECP EMSL Basis Set Exchange Library 2/15/16 4:26 AM +# Elements References +# --------- ---------- +# H: T.H. Dunning, Jr. and P.J. Hay; Gaussian Basis Sets for Molecular +# Calculations, in Methods of Electronic Structure Theory, Vol. 3 (1975) +# Li - Ar: L.F. Pacios and P. A. Christiansen, J. Chem. Phys. 82, 2664 (1985). +# K - Kr: M.M. Hurley et al. J. Chem. Phys. 84, 6840 (1986). +# Rb - I: L.A. LaJohn et al. J. Chem. Phys., 87, 2812 (1987). +# Xe: M.M. Hurley et al. J. Chem. Phys. 84, 6840 (1986). +# Cs: R.B. ROSS, W.C. ERMLER, P.A. CHRISTIANSEN ET AL. J. CHEM. +# PHYS. 93, (1990) 6654. +# Ba: R.B. ROSS, W.C. ERMLER, P.A. CHRISTIANSEN, ET AL. SUB.TO +# J. CHEM. PHYS. +# La: R.B. ROSS, W.C. ERMLER, P.A. CHRISTIANSEN ET AL. J. CHEM. +# PHYS. 93,(1990)6654. +# Ce - Lu: R.B. Ross, W.C. Ermler, S. Das, To be published +# Hf - Rn: R.B. ROSS, W.C. ERMLER, P.A. CHRISTIANSEN ET AL. J. CHEM. +# PHYS. 93,(1990)6654. +# Fr - Pu: W.C. ERMLER, R.B. ROSS, P.A. CHRISTIANSEN, INT. J. QUANT. +# CHEM. 40,(1991)829. +# Am - Uuo:C.S. NASH, B.E. BURSTEN, W.C. ERMLER, J. CHEM. PHYS. 1997 +# +CRENBL_ECP +Li nelec 2 +Li ul +2 0.80780000 -0.11866700 +2 2.55000001 -1.21779400 +1 7.25349998 -1.37580501 +Li S +2 0.79980000 24.33369899 +2 0.77410000 -20.66639709 +1 1.19430000 -1.14289200 +0 2.19990000 2.99401900 +Be nelec 2 +Be ul +2 1.88230000 -0.25828800 +2 6.05660000 -2.09550900 +1 17.07800000 -1.39610200 +Be S +2 1.51470000 -28.57470500 +2 1.58470000 35.73522700 +1 2.30910000 -1.31942100 +0 4.20010000 2.96972500 +B nelec 2 +B ul +2 3.56130004 -0.43494600 +2 11.78320026 -3.20745206 +1 33.37820053 -1.41778803 +B S +2 2.51550007 -37.55111694 +2 2.68079996 51.02549744 +1 3.95619988 -2.38443398 +0 7.41090012 2.97974205 +C nelec 2 +C ul +2 5.35280001 -0.55931300 +2 18.06680012 -4.07454997 +1 51.61590004 -1.43484600 +C S +2 3.81909999 -47.09821510 +2 4.17320001 71.58925819 +1 6.27069998 -4.67536402 +0 12.21120000 3.03797001 +N nelec 2 +N ul +2 7.47939998 -0.67093700 +2 25.34080005 -4.87202299 +1 73.08880043 -1.45602100 +N S +2 4.17259997 -60.38108397 +2 4.74250001 69.86420631 +1 8.16100001 -9.60874701 +0 2.38600001 3.27333000 +O nelec 2 +O ul +2 10.02859998 -0.79842000 +2 34.19799995 -5.76684701 +1 100.00389957 -1.48645601 +O S +2 2.24790001 11.21630394 +2 2.40490001 -16.34447694 +1 4.37400001 1.04294400 +0 2.18920001 2.19389099 +F nelec 2 +F ul +2 44.51660013 -6.72302401 +2 12.94869995 -0.92964900 +1 132.49670029 -1.52673399 +F S +2 2.88350001 12.68530595 +2 3.10769999 -19.30258894 +1 5.61220002 1.00217900 +0 2.81459999 2.24534899 +Ne nelec 2 +Ne ul +2 16.20239997 -1.05784200 +2 56.17350006 -7.71812600 +1 170.70949936 -1.57767500 +Ne S +2 3.57620001 13.66500998 +2 3.88209999 -21.93867993 +1 6.98530000 0.92151100 +0 3.48379999 2.28758100 +Na nelec 2 +Na ul +2 1.60680000 -0.00010200 +2 22.52309990 -1.71544300 +1 76.23649979 -1.36191100 +Na S +2 2.47830001 -14.53866100 +2 3.09900001 31.91120791 +2 3.94710001 -32.32224607 +1 8.21659994 3.14094701 +0 1.50080000 1.87765500 +Mg nelec 2 +Mg ul +2 1.13200000 -0.00005300 +2 27.30570006 -1.93249400 +1 93.30560017 -1.39384700 +Mg S +2 2.95159999 -15.62671006 +2 3.73249999 33.53119421 +2 4.81180000 -36.07307196 +1 9.91949999 3.12963399 +0 1.81850000 1.93843301 +Al nelec 10 +Al ul +2 1.22110000 -0.53798100 +2 3.36809999 -5.45975602 +2 9.75000000 -16.65534306 +1 29.26929998 -6.47521502 +Al S +2 1.56310000 -56.20521307 +2 1.77120000 149.68995476 +2 2.06230000 -91.45439434 +1 3.35830000 3.72894901 +0 2.13000000 3.03799400 +Al P +2 1.82310000 93.67560577 +2 2.12490001 -189.88896751 +2 2.57049999 110.24810410 +1 1.75749999 4.19959599 +0 6.76929998 5.00335598 +Si nelec 10 +Si ul +2 1.62109999 -0.67587200 +2 4.53210002 -6.72859800 +2 13.20760000 -19.62386489 +1 39.96990013 -6.58675301 +Si S +2 1.86890000 -54.56442690 +2 2.11390001 146.37274933 +2 2.45269999 -88.33109474 +1 3.88029999 6.76354098 +0 2.56439999 3.11288401 +Si P +2 2.47999999 116.56166363 +2 2.97729999 -224.59841347 +2 3.77399999 138.22863007 +1 5.56639999 2.85250399 +0 10.31330001 5.07075799 +P nelec 10 +P ul +2 2.10920000 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7.64637101 +0 4.77090001 2.99997699 +Cl P +2 2.70510000 -52.91793823 +2 3.20280001 159.08480644 +2 3.98570001 -118.43760872 +1 6.57059997 5.19199800 +0 4.28479999 4.67078602 +Ar nelec 10 +Ar ul +2 4.16430002 -1.63101099 +2 12.05250001 -13.63825095 +2 36.67759991 -34.38315582 +1 114.51200008 -7.13807201 +Ar S +2 2.13659999 44.27679110 +2 2.42739999 -119.46989155 +2 2.96259999 107.43421745 +1 2.01010001 1.31314400 +0 11.53380001 3.35814700 +Ar P +2 2.68390000 -73.12434769 +2 3.28560001 168.99321175 +2 4.10600001 -117.48934937 +1 7.93089998 3.61798900 +0 1.48770000 4.84710997 +K nelec 10 +K ul +2 4.99889994 -1.96356797 +2 14.58220005 -15.53031635 +2 44.89559937 -38.57669830 +1 141.48350525 -7.30101395 +K S +2 2.41030002 33.92499542 +2 2.77449989 -117.52191162 +2 3.33690000 108.25654602 +1 2.22169995 5.80375385 +0 12.19449997 3.21023202 +K P +2 3.15459990 -69.97570801 +2 4.03189993 178.15260315 +2 5.16720009 -136.11946106 +1 11.33360004 4.43228197 +0 1.74329996 4.74835920 +Ca nelec 10 +Ca 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12.47809982 70.91462708 +0 40.45050049 7.34488821 +Rf F +2 2.28500009 -17.42877769 +2 3.02769995 62.13978195 +2 4.40070009 -133.33135986 +2 7.09579992 279.47354126 +2 11.78419971 -341.90261841 +2 22.13360023 612.21704102 +1 57.55149841 31.49756622 +0 58.81669998 9.87949371 +Db nelec 78 +Db ul +2 2.06940007 -1.07285404 +2 4.51529980 -14.62715435 +2 10.55370045 -44.91066742 +2 31.70940018 -184.39710999 +2 100.32019806 -437.04626465 +1 319.04220581 -66.31877136 +Db S +2 0.80610001 11.45902061 +2 0.98860002 -38.27173996 +2 1.41170001 79.46124268 +2 2.22659993 -156.07127380 +2 3.91120005 363.05010986 +2 7.36229992 -387.52679443 +1 12.34759998 157.08030701 +0 97.26869965 13.12667370 +Db P +2 1.60749996 -17.35287094 +2 1.87670004 59.34616089 +2 2.48539996 -127.77925873 +2 3.77049994 367.82849121 +2 6.15199995 -461.05795288 +2 10.16429996 455.06890869 +1 32.59609985 39.79631805 +0 28.60499954 9.11766911 +Db D +2 1.33990002 36.48612213 +2 1.61790001 -127.74891663 +2 2.21309996 280.03146362 +2 3.25219989 -318.98696899 +2 5.10150003 323.85400391 +2 8.00959969 -120.24158478 +1 12.68999958 68.86042023 +0 38.71250153 7.47007322 +Db F +2 2.41249990 -20.21871376 +2 3.16190004 74.46029663 +2 4.39510012 -137.02085876 +2 7.21780014 257.44635010 +2 11.78429985 -273.33023071 +1 19.00629997 108.77323914 +0 112.81549835 8.11930275 +Sg nelec 78 +Sg ul +2 2.64319992 -2.86417007 +2 6.07140017 -24.83221626 +2 15.74120045 -65.20879364 +2 42.45800018 -230.83030701 +2 142.64309692 -581.96240234 +1 474.11239624 -72.60127258 +Sg S +2 0.86299998 12.05960178 +2 1.05420005 -40.36178970 +2 1.49409997 83.71267700 +2 2.32960010 -160.98204041 +2 4.06939983 368.86862183 +2 7.56169987 -378.96255493 +1 12.48139954 154.19537354 +0 92.55940247 13.15497017 +Sg P +2 1.40380001 -26.91097641 +2 1.67890000 104.84243011 +2 2.21339989 -225.37165833 +2 3.24169993 430.55957031 +2 5.05520010 -450.61572266 +2 8.12880039 441.56393433 +1 23.10099983 36.73625565 +0 21.40990067 15.16486263 +Sg D +2 1.42400002 46.34651566 +2 1.70340002 -151.61633301 +2 2.33990002 313.82431030 +2 3.50469995 -357.89248657 +2 5.58169985 368.82647705 +2 8.84290028 -140.97476196 +1 14.35630035 74.65301514 +0 46.22069931 7.29740906 +Sg F +2 0.20090000 0.00078100 +2 2.50580001 -24.03555870 +2 3.13100004 67.89444733 +2 4.52750015 -121.39882660 +2 7.31710005 232.51620483 +2 12.34819984 -253.15870667 +1 19.37109947 110.25409698 +0 119.08460236 8.23139000 +Bh nelec 78 +Bh ul +2 2.89560008 -3.35290790 +2 6.99249983 -31.31209564 +2 19.70809937 -84.26948547 +2 50.64680099 -250.99455261 +2 169.91259766 -663.90728760 +1 579.14007568 -76.54288483 +Bh S +2 0.92390001 12.89282990 +2 1.12119997 -42.52116013 +2 1.58039999 87.59494019 +2 2.44810009 -168.26521301 +2 4.22830009 378.64233398 +2 7.74380016 -370.94055176 +1 12.61569977 151.03823853 +0 87.54750061 13.16075420 +Bh P +2 1.61189997 -40.42537689 +2 1.87080002 132.45677185 +2 2.45079994 -259.20013428 +2 3.57220006 499.21224976 +2 5.53560019 -512.78057861 +2 8.69429970 414.40963745 +1 25.46310043 37.00040817 +0 23.46479988 10.31091213 +Bh D +2 1.50629997 52.80572128 +2 1.79089999 -166.94958496 +2 2.46670008 342.94973755 +2 3.71190000 -397.51223755 +2 5.95030022 402.93353271 +2 9.73799992 -159.58543396 +1 15.47579956 79.98925781 +0 53.96599960 7.18016481 +Bh F +2 1.58899999 3.47460198 +2 2.22770000 -30.92019653 +2 2.80320001 52.61679077 +2 4.85039997 -101.10993958 +2 7.85230017 242.44079590 +2 13.85149956 -290.07327271 +1 21.30069923 118.62665558 +0 142.67070007 8.21459579 +Hs nelec 78 +Hs ul +2 3.04859996 -3.52126193 +2 7.26749992 -31.55532455 +2 20.27059937 -85.94426727 +2 52.33610153 -256.31365967 +2 175.59950256 -678.36505127 +1 601.33288574 -77.53912354 +Hs S +2 2.54539990 51.80170822 +2 3.23480010 -201.12657166 +2 4.84700012 233.90281677 +2 4.85209990 279.00558472 +2 8.13560009 -496.25042725 +2 16.22820091 661.43432617 +1 29.02619934 71.45537567 +0 70.56719971 15.94776821 +Hs P +2 1.83060002 -46.53895187 +2 2.10509992 151.83879089 +2 2.72140002 -298.16210938 +2 3.91100001 594.44122314 +2 6.00810003 -663.10723877 +2 9.25010014 540.66351318 +1 27.79000092 37.35129929 +0 24.85090065 11.90068436 +Hs D +2 1.56120002 49.72613525 +2 1.85810006 -159.46257019 +2 2.54830003 328.19085693 +2 3.80679989 -367.87030029 +2 6.02419996 377.35983276 +2 9.58780003 -138.68315125 +1 15.38780022 76.32281494 +0 49.03390121 7.30653381 +Hs F +2 2.82769990 -59.20159149 +2 3.13260007 107.36421967 +2 4.17640018 -87.96672821 +2 8.28279972 188.38500977 +2 14.05659962 -246.59767151 +1 21.78809929 113.65402985 +0 122.95120239 8.01900768 +Mt nelec 78 +Mt ul +2 3.21989989 -3.78520894 +2 7.60629988 -32.17883682 +2 21.08110046 -88.77558899 +2 54.50949860 -262.26101685 +2 182.55880737 -695.46112061 +1 627.89978027 -78.66818237 +Mt S +2 0.93570000 10.82800961 +2 1.13859999 -36.03499222 +2 1.60590005 73.91980743 +2 2.50130010 -141.54446411 +2 4.34140015 317.19680786 +2 7.94579983 -265.94079590 +1 12.75669956 143.72163391 +0 75.80059814 13.33908367 +Mt P +2 1.75259995 -44.13345337 +2 2.03970003 146.13003540 +2 2.67700005 -286.20419312 +2 3.94470000 569.66558838 +2 6.25470018 -628.39935303 +2 10.45110035 599.15612793 +1 32.06700134 36.18843079 +0 26.34819984 15.10082054 +Mt D +2 1.61269999 45.77956390 +2 1.92340004 -149.02313232 +2 2.63420010 310.81726074 +2 3.89849997 -333.04721069 +2 6.14449978 345.93359375 +2 9.60589981 -117.37724304 +1 15.46739960 73.73838806 +0 45.96009827 7.42484903 +Mt F +2 1.15419996 0.27778500 +2 2.66059995 -26.51850319 +2 3.30410004 67.39969635 +2 4.86059999 -114.03620911 +2 8.08279991 229.09034729 +2 14.02200031 -250.87223816 +1 22.29000092 115.67070007 +0 135.26950073 8.22783756 +END CRENBL_ECP diff --git a/src/atom_electronic_structure.F b/src/atom_electronic_structure.F index b9fa7c173e..d5962ceadf 100644 --- a/src/atom_electronic_structure.F +++ b/src/atom_electronic_structure.F @@ -15,8 +15,9 @@ MODULE atom_electronic_structure atom_print_state,& atom_print_zmp_iteration USE atom_types, ONLY: & - GTH_PSEUDO, NO_PSEUDO, atom_type, create_opgrid, create_opmat, & - opgrid_type, opmat_type, release_opgrid, release_opmat, set_atom + atom_type, create_opgrid, create_opmat, ecp_pseudo, gth_pseudo, & + no_pseudo, opgrid_type, opmat_type, release_opgrid, release_opmat, & + set_atom, upf_pseudo USE atom_utils, ONLY: & atom_denmat, atom_density, atom_read_external_density, & atom_read_external_vxc, atom_read_zmp_restart, atom_solve, atom_trace, & @@ -200,7 +201,7 @@ CONTAINS CASE (do_dkh0_atom, do_dkh1_atom,do_dkh2_atom,do_dkh3_atom,do_dkh4_atom,do_dkh5_atom) hcore%op = atom%integrals%hdkh END SELECT - CASE (GTH_PSEUDO) + CASE (gth_pseudo, upf_pseudo, ecp_pseudo) hcore%op = atom%integrals%kin + atom%integrals%core + atom%integrals%hnl END SELECT ! add confinement potential (not included in relativistic transformations) @@ -261,10 +262,10 @@ CONTAINS SELECT CASE (atom%potential%ppot_type) CASE DEFAULT CPABORT("") - CASE (NO_PSEUDO) + CASE (no_pseudo) atom%energy%eploc = 0._dp atom%energy%epnl = 0._dp - CASE (GTH_PSEUDO) + CASE (gth_pseudo, upf_pseudo, ecp_pseudo) atom%energy%eploc = atom_trace(atom%integrals%core,atom%orbitals%pmat) atom%energy%epnl = atom_trace(atom%integrals%hnl,atom%orbitals%pmat) END SELECT @@ -512,7 +513,7 @@ CONTAINS SELECT CASE (atom%potential%ppot_type) CASE DEFAULT CPABORT("") - CASE (NO_PSEUDO) + CASE (no_pseudo) SELECT CASE (reltyp) CASE DEFAULT CPABORT("") @@ -523,12 +524,14 @@ CONTAINS CASE (do_dkh0_atom, do_dkh1_atom,do_dkh2_atom,do_dkh3_atom,do_dkh4_atom,do_dkh5_atom) hcore%op = atom%integrals%hdkh END SELECT - CASE (GTH_PSEUDO) + CASE (gth_pseudo) hcore%op = atom%integrals%kin + atom%integrals%core + atom%integrals%hnl IF(atom%potential%gth_pot%lsdpot) THEN lsdpot=.TRUE. hlsd%op = atom%integrals%clsd END IF + CASE (upf_pseudo, ecp_pseudo) + hcore%op = atom%integrals%kin + atom%integrals%core + atom%integrals%hnl END SELECT ! add confinement potential (not included in relativistic transformations) IF ( atom%potential%confinement ) THEN @@ -602,10 +605,10 @@ CONTAINS SELECT CASE (atom%potential%ppot_type) CASE DEFAULT CPABORT("") - CASE (NO_PSEUDO) + CASE (no_pseudo) atom%energy%eploc = 0._dp atom%energy%epnl = 0._dp - CASE (GTH_PSEUDO) + CASE (gth_pseudo, upf_pseudo, ecp_pseudo) atom%energy%eploc = atom_trace(atom%integrals%core,atom%orbitals%pmat) atom%energy%epnl = atom_trace(atom%integrals%hnl,atom%orbitals%pmat) END SELECT diff --git a/src/atom_energy.F b/src/atom_energy.F index e91e03a295..aeb09dc346 100644 --- a/src/atom_energy.F +++ b/src/atom_energy.F @@ -21,10 +21,10 @@ MODULE atom_energy atom_print_potential,& atom_write_pseudo_param USE atom_types, ONLY: & - GTH_PSEUDO, atom_basis_type, atom_gthpot_type, atom_integrals, & + atom_basis_type, atom_gthpot_type, atom_integrals, & atom_optimization_type, atom_orbitals, atom_p_type, & atom_potential_type, atom_state, atom_type, create_atom_orbs, & - create_atom_type, init_atom_basis, init_atom_potential, & + create_atom_type, gth_pseudo, init_atom_basis, init_atom_potential, & read_atom_opt_section, release_atom_basis, release_atom_potential, & release_atom_type, set_atom USE atom_utils, ONLY: & @@ -426,7 +426,7 @@ CONTAINS CALL cp_print_key_finished_output(iw,logger,atom_section,"PRINT%RESPONSE_BASIS") ! generate a UPF file - iw = cp_print_key_unit_nr(logger,atom_section,"PRINT%UPF_FILE",extension=".upf",& + iw = cp_print_key_unit_nr(logger,atom_section,"PRINT%UPF_FILE",extension=".upf",& file_position="REWIND") IF (iw>0) THEN CALL atom_write_upf(atom_info(in,im)%atom,iw) @@ -596,6 +596,7 @@ CONTAINS WRITE(iw,'(" ",79("*"))') END SUBROUTINE atom_response_basis + ! ***************************************************************************** !> \brief ... !> \param atom ... @@ -621,7 +622,7 @@ CONTAINS TYPE(atom_gthpot_type), POINTER :: pot IF(.NOT.atom%pp_calc) RETURN - IF(atom%potential%ppot_type /= GTH_PSEUDO) RETURN + IF(atom%potential%ppot_type /= gth_pseudo) RETURN pot => atom%potential%gth_pot CPASSERT(.NOT.pot%lsdpot) @@ -896,7 +897,6 @@ CONTAINS WRITE(string,"(A,A2,A,A1)") TRIM(ADJUSTL(tag)),'="',TRIM(ADJUSTL(str)),'"' END IF END IF - END SUBROUTINE compose ! ***************************************************************************** diff --git a/src/atom_operators.F b/src/atom_operators.F index ab8fe24955..b3ec26d9a0 100644 --- a/src/atom_operators.F +++ b/src/atom_operators.F @@ -16,8 +16,10 @@ MODULE atom_operators sg_kinnuc, sg_nuclear, sg_overlap, sg_proj_ol, sto_kinetic, & sto_nuclear, sto_overlap USE atom_types, ONLY: & - CGTO_BASIS, GTH_PSEUDO, GTO_BASIS, NO_PSEUDO, NUM_BASIS, STO_BASIS, & - atom_basis_type, atom_integrals, atom_potential_type, atom_state + atom_basis_gridrep, atom_basis_type, atom_integrals, & + atom_potential_type, atom_state, cgto_basis, ecp_pseudo, gth_pseudo, & + gto_basis, no_pseudo, num_basis, release_atom_basis, sto_basis, & + upf_pseudo USE atom_utils, ONLY: atom_solve,& coulomb_potential_numeric,& integrate_grid,& @@ -373,12 +375,12 @@ CONTAINS CASE (GTO_BASIS) SELECT CASE (potential%ppot_type) - CASE (NO_PSEUDO) + CASE (no_pseudo, ecp_pseudo) DO l=0,3 n = integrals%n(l) CALL sg_nuclear ( integrals%core(1:n,1:n,l), l, basis%am(1:n,l), basis%am(1:n,l) ) END DO - CASE (GTH_PSEUDO) + CASE (gth_pseudo) alpha = 1._dp/potential%gth_pot%rc/SQRT(2._dp) DO l=0,3 n = integrals%n(l) @@ -426,6 +428,8 @@ CONTAINS DEALLOCATE (omat,spmat) END DO + CASE (upf_pseudo) + CALL upfint_setup(integrals,basis,potential) CASE DEFAULT CPABORT("") END SELECT @@ -433,7 +437,7 @@ CONTAINS CASE (CGTO_BASIS) SELECT CASE (potential%ppot_type) - CASE (NO_PSEUDO) + CASE (no_pseudo, ecp_pseudo) DO l=0,3 n = integrals%n(l) m = basis%nprim(l) @@ -444,7 +448,7 @@ CONTAINS DEALLOCATE (omat) END DO - CASE (GTH_PSEUDO) + CASE (gth_pseudo) alpha = 1._dp/potential%gth_pot%rc/SQRT(2._dp) DO l=0,3 n = integrals%n(l) @@ -499,6 +503,8 @@ CONTAINS DEALLOCATE (omat,spmat,xmat) END IF END DO + CASE (upf_pseudo) + CALL upfint_setup(integrals,basis,potential) CASE DEFAULT CPABORT("") END SELECT @@ -506,13 +512,13 @@ CONTAINS CASE (STO_BASIS) SELECT CASE (potential%ppot_type) - CASE (NO_PSEUDO) + CASE (no_pseudo, ecp_pseudo) DO l=0,3 n = integrals%n(l) CALL sto_nuclear ( integrals%core(1:n,1:n,l), basis%ns(1:n,l), basis%as(1:n,l),& basis%ns(1:n,l), basis%as(1:n,l) ) END DO - CASE (GTH_PSEUDO) + CASE (gth_pseudo) rad => basis%grid%rad m = basis%grid%nr ALLOCATE (cpot(1:m)) @@ -582,6 +588,8 @@ CONTAINS DEALLOCATE (cpot) + CASE (upf_pseudo) + CALL upfint_setup(integrals,basis,potential) CASE DEFAULT CPABORT("") END SELECT @@ -590,6 +598,39 @@ CONTAINS CPABORT("") END SELECT + ! add ecp_pseudo using numerical representation of basis + IF(potential%ppot_type == ecp_pseudo) THEN + ! scale 1/r potential + integrals%core = -potential%ecp_pot%zion*integrals%core + ! local potential + m = basis%grid%nr + rad => basis%grid%rad + ALLOCATE (cpot(1:m)) + cpot = 0._dp + DO k=1,potential%ecp_pot%nloc + n = potential%ecp_pot%nrloc(k) + alpha = potential%ecp_pot%bloc(k) + cpot(:) = cpot + potential%ecp_pot%aloc(k)*rad**(n-2) * EXP(-alpha*rad**2) + END DO + CALL numpot_matrix(integrals%core,cpot,basis,0) + ! non local pseudopotential + DO l=0,MIN(potential%ecp_pot%lmax,3) + cpot = 0._dp + DO k=1,potential%ecp_pot%npot(l) + n = potential%ecp_pot%nrpot(k,l) + alpha = potential%ecp_pot%bpot(k,l) + cpot(:) = cpot + potential%ecp_pot%apot(k,l)*rad**(n-2) * EXP(-alpha*rad**2) + END DO + DO i=1,basis%nbas(l) + DO j=i,basis%nbas(l) + integrals%hnl(i,j,l) = integrate_grid(cpot,basis%bf(:,i,l),basis%bf(:,j,l),basis%grid) + integrals%hnl(j,i,l) = integrals%hnl(i,j,l) + END DO + END DO + END DO + DEALLOCATE(cpot) + END IF + END IF CALL timestop(handle) @@ -599,6 +640,74 @@ CONTAINS !> \brief ... !> \param integrals ... !> \param basis ... +!> \param potential ... +! ***************************************************************************** + SUBROUTINE upfint_setup(integrals,basis,potential) + TYPE(atom_integrals), INTENT(INOUT) :: integrals + TYPE(atom_basis_type), INTENT(INOUT) :: basis + TYPE(atom_potential_type), INTENT(IN) :: potential + + CHARACTER(len=*), PARAMETER :: routineN = 'upfint_setup', & + routineP = moduleN//':'//routineN + + CHARACTER(len=4) :: ptype + INTEGER :: i, j, k1, k2, la, lb, m, n + REAL(KIND=dp), ALLOCATABLE, & + DIMENSION(:, :) :: spmat + TYPE(atom_basis_type) :: gbasis + +! get basis representation on UPF grid + + CALL atom_basis_gridrep(basis,gbasis,potential%upf_pot%r,potential%upf_pot%rab) + + ! local pseudopotential + integrals%core = 0._dp + CALL numpot_matrix(integrals%core,potential%upf_pot%vlocal,gbasis,0) + + ptype = ADJUSTL(TRIM(potential%upf_pot%pseudo_type)) + IF(ptype(1:2) == "NC") THEN + ! non local pseudopotential + n = MAXVAL(integrals%n(:)) + m = potential%upf_pot%number_of_proj + ALLOCATE (spmat(n,m)) + spmat = 0.0_dp + DO i=1,m + la = potential%upf_pot%lbeta(i) + DO j=1,gbasis%nbas(la) + spmat(j,i) = integrate_grid(potential%upf_pot%beta(:,i),gbasis%bf(:,j,la),gbasis%grid) + END DO + END DO + DO i=1,m + la = potential%upf_pot%lbeta(i) + DO j=1,m + lb = potential%upf_pot%lbeta(j) + IF(la==lb) THEN + DO k1=1,gbasis%nbas(la) + DO k2=1,gbasis%nbas(la) + integrals%hnl(k1,k2,la) = integrals%hnl(k1,k2,la) + & + spmat(k1,i)*potential%upf_pot%dion(i,j)*spmat(k2,j) + END DO + END DO + END IF + END DO + END DO + DEALLOCATE (spmat) + ELSE IF(ptype(1:2) == "SL") THEN + DO la=0,potential%upf_pot%l_max + CALL numpot_matrix(integrals%core,potential%upf_pot%vsemi(:,la+1),gbasis,0) + END DO + ELSE + CPABORT("") + END IF + + ! release basis representation on UPF grid + CALL release_atom_basis(gbasis) + + END SUBROUTINE upfint_setup +! ***************************************************************************** +!> \brief ... +!> \param integrals ... +!> \param basis ... !> \param reltyp ... !> \param zcore ... !> \param alpha ... diff --git a/src/atom_output.F b/src/atom_output.F index c4e984c24e..d0d0b20f2e 100644 --- a/src/atom_output.F +++ b/src/atom_output.F @@ -9,9 +9,9 @@ ! ***************************************************************************** MODULE atom_output USE atom_types, ONLY: & - CGTO_BASIS, GTH_PSEUDO, GTO_BASIS, NO_PSEUDO, NUM_BASIS, STO_BASIS, & atom_basis_type, atom_gthpot_type, atom_potential_type, atom_state, & - atom_type + atom_type, cgto_basis, ecp_pseudo, gth_pseudo, gto_basis, no_pseudo, & + num_basis, sto_basis, upf_pseudo USE atom_utils, ONLY: get_maxl_occ,& get_maxn_occ USE cp_files, ONLY: close_file,& @@ -598,9 +598,9 @@ CONTAINS INTEGER :: i, j, k, l SELECT CASE (potential%ppot_type) - CASE (NO_PSEUDO) + CASE (no_pseudo) WRITE(iw,'(/," ",28("*"),A,27("*"))') " All Electron Potential " - CASE (GTH_PSEUDO) + CASE (gth_pseudo) WRITE(iw,'(/," ",29("*"),A,29("*"))') " GTH Pseudopotential " WRITE(iw,'(T10,A,T76,F5.1)') " Core Charge ",potential%gth_pot%zion WRITE(iw,'(T10,A,T66,F15.6)') " Rc ",potential%gth_pot%rc @@ -637,6 +637,30 @@ CONTAINS END DO END IF END DO + CASE (upf_pseudo) + WRITE(iw,'(/," ",29("*"),A,29("*"))') " UPF Pseudopotential " + DO k=1,potential%upf_pot%maxinfo + WRITE(iw,'(A80)') potential%upf_pot%info(k) + END DO + CASE (ecp_pseudo) + WRITE(iw,'(/," ",26("*"),A,27("*"))') " Effective Core Potential " + WRITE(iw,'(T10,A,T76,F5.1)') " Core Charge ",potential%ecp_pot%zion + DO k=1,potential%ecp_pot%nloc + IF(k==1) THEN + WRITE(iw,'(T10,A,T40,I3,T49,2F16.8)') " Local Potential ",potential%ecp_pot%nrloc(k),& + potential%ecp_pot%bloc(k),potential%ecp_pot%aloc(k) + ELSE + WRITE(iw,'(T40,I3,T49,2F16.8)') potential%ecp_pot%nrloc(k),& + potential%ecp_pot%bloc(k),potential%ecp_pot%aloc(k) + END IF + END DO + DO l=0,potential%ecp_pot%lmax + WRITE(iw,'(T10,A,I3)') " ECP l-value ",l + DO k=1,potential%ecp_pot%npot(l) + WRITE(iw,'(T40,I3,T49,2F16.8)') potential%ecp_pot%nrpot(k,l),& + potential%ecp_pot%bpot(k,l),potential%ecp_pot%apot(k,l) + END DO + END DO CASE DEFAULT CPABORT("") END SELECT diff --git a/src/atom_types.F b/src/atom_types.F index 42f08cfcca..c0321d9c79 100644 --- a/src/atom_types.F +++ b/src/atom_types.F @@ -11,23 +11,22 @@ !> ! ***************************************************************************** MODULE atom_types + USE atom_upf, ONLY: atom_read_upf,& + atom_upfpot_type USE cp_linked_list_val, ONLY: cp_sll_val_next,& cp_sll_val_type USE cp_parser_methods, ONLY: parser_get_next_line,& parser_get_object,& + parser_read_line,& parser_search_string,& parser_test_next_token USE cp_parser_types, ONLY: cp_parser_type,& parser_create,& parser_release - USE input_constants, ONLY: barrier_conf,& - contracted_gto,& - gaussian,& - geometrical_gto,& - no_conf,& - numerical,& - poly_conf,& - slater + USE input_constants, ONLY: & + barrier_conf, contracted_gto, do_gapw_log, ecp_pseudo, gaussian, & + geometrical_gto, gth_pseudo, no_conf, no_pseudo, numerical, poly_conf, & + slater, upf_pseudo USE input_section_types, ONLY: section_vals_get,& section_vals_get_subs_vals,& section_vals_list_get,& @@ -40,7 +39,8 @@ MODULE atom_types USE mathconstants, ONLY: dfac,& fac,& pi - USE periodic_table, ONLY: ptable + USE periodic_table, ONLY: get_ptable_info,& + ptable USE qs_grid_atom, ONLY: allocate_grid_atom,& create_grid_atom,& deallocate_grid_atom,& @@ -59,8 +59,6 @@ MODULE atom_types CGTO_BASIS=101,& STO_BASIS=102,& NUM_BASIS=103 - INTEGER, PARAMETER :: NO_PSEUDO=0,& - GTH_PSEUDO=1 !> Provides all information about a basis set ! ***************************************************************************** @@ -116,6 +114,22 @@ MODULE atom_types REAL(KIND = dp), DIMENSION(4,10) :: cval_lpot END TYPE atom_gthpot_type + TYPE atom_ecppot_type + CHARACTER (LEN=2) :: symbol + CHARACTER (LEN=default_string_length) :: pname + INTEGER, DIMENSION(0:3) :: econf + REAL(dp) :: zion + INTEGER :: lmax + INTEGER :: nloc ! # terms + INTEGER, DIMENSION(1:10) :: nrloc ! r**(n-2) + REAL(dp), DIMENSION(1:10) :: aloc ! coefficient + REAL(dp), DIMENSION(1:10) :: bloc ! exponent + INTEGER, DIMENSION(0:10) :: npot ! # terms + INTEGER, DIMENSION(1:10,0:10) :: nrpot ! r**(n-2) + REAL(dp), DIMENSION(1:10,0:10) :: apot ! coefficient + REAL(dp), DIMENSION(1:10,0:10) :: bpot ! exponent + END TYPE atom_ecppot_type + TYPE atom_potential_type INTEGER :: ppot_type LOGICAL :: confinement @@ -124,6 +138,8 @@ MODULE atom_types REAL(dp) :: rcon REAL(dp) :: scon TYPE(atom_gthpot_type) :: gth_pot + TYPE(atom_ecppot_type) :: ecp_pot + TYPE(atom_upfpot_type) :: upf_pot END TYPE atom_potential_type !> Provides all information on states and occupation @@ -230,6 +246,7 @@ MODULE atom_types LOGICAL :: do_zmp, doread, read_vxc, dm CHARACTER(LEN=default_string_length) :: ext_file, ext_vxc_file, & zmp_restart_file +! INTEGER :: method_type INTEGER :: relativistic INTEGER :: coulomb_integral_type @@ -238,6 +255,7 @@ MODULE atom_types REAL(KIND=dp) :: lambda REAL(KIND=dp) :: rho_diff_integral REAL(KIND=dp) :: weight, zmpgrid_tol, zmpvxcgrid_tol +! TYPE(atom_basis_type), POINTER :: basis TYPE(atom_potential_type), POINTER :: potential TYPE(atom_state), POINTER :: state @@ -258,14 +276,14 @@ MODULE atom_types PUBLIC :: atom_optimization_type PUBLIC :: create_atom_type, release_atom_type, set_atom PUBLIC :: create_atom_orbs - PUBLIC :: init_atom_basis, release_atom_basis + PUBLIC :: init_atom_basis, atom_basis_gridrep, release_atom_basis PUBLIC :: init_atom_potential, release_atom_potential PUBLIC :: read_atom_opt_section PUBLIC :: Clementi_geobas PUBLIC :: GTO_BASIS, CGTO_BASIS, STO_BASIS, NUM_BASIS PUBLIC :: opmat_type, create_opmat, release_opmat PUBLIC :: opgrid_type, create_opgrid, release_opgrid - PUBLIC :: NO_PSEUDO, GTH_PSEUDO + PUBLIC :: no_pseudo, gth_pseudo, upf_pseudo, ecp_pseudo ! ***************************************************************************** @@ -661,6 +679,143 @@ CONTAINS END SUBROUTINE init_atom_basis +! ***************************************************************************** +!> \brief ... +!> \param basis ... +!> \param gbasis ... +!> \param r ... +!> \param rab ... +! ***************************************************************************** + SUBROUTINE atom_basis_gridrep(basis,gbasis,r,rab) + TYPE(atom_basis_type), INTENT(IN) :: basis + TYPE(atom_basis_type), INTENT(INOUT) :: gbasis + REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: r, rab + + CHARACTER(len=*), PARAMETER :: routineN = 'atom_basis_gridrep', & + routineP = moduleN//':'//routineN + + INTEGER :: i, j, k, l, m, n1, n2, n3, & + ngp, nl, nr, quadtype + REAL(KIND=dp) :: al, ear, pf, rk + + NULLIFY(gbasis%am,gbasis%cm,gbasis%as,gbasis%ns,gbasis%bf,gbasis%dbf,gbasis%ddbf) + + ! copy basis info + gbasis%basis_type = basis%basis_type + gbasis%nbas(0:3) = basis%nbas(0:3) + gbasis%nprim(0:3) = basis%nprim(0:3) + IF(ASSOCIATED(basis%am)) THEN + n1 = SIZE(basis%am,1) + n2 = SIZE(basis%am,2) + ALLOCATE(gbasis%am(n1,0:n2-1)) + gbasis%am = basis%am + END IF + IF(ASSOCIATED(basis%cm)) THEN + n1 = SIZE(basis%cm,1) + n2 = SIZE(basis%cm,2) + n3 = SIZE(basis%cm,3) + ALLOCATE(gbasis%cm(n1,n2,0:n3-1)) + gbasis%cm = basis%cm + END IF + IF(ASSOCIATED(basis%as)) THEN + n1 = SIZE(basis%as,1) + n2 = SIZE(basis%as,2) + ALLOCATE(gbasis%as(n1,0:n2-1)) + gbasis%as = basis%as + END IF + IF(ASSOCIATED(basis%ns)) THEN + n1 = SIZE(basis%ns,1) + n2 = SIZE(basis%ns,2) + ALLOCATE(gbasis%ns(n1,0:n2-1)) + gbasis%ns = basis%ns + END IF + gbasis%eps_eig = basis%eps_eig + gbasis%geometrical = basis%geometrical + gbasis%aval = basis%aval + gbasis%cval = basis%cval + gbasis%start(0:3) = basis%start(0:3) + + ! get information on quadrature type and number of grid points + ! allocate and initialize the atomic grid + NULLIFY(gbasis%grid) + CALL allocate_grid_atom(gbasis%grid) + ngp = SIZE(r) + quadtype = do_gapw_log + IF(ngp <= 0)& + CPABORT("# point radial grid < 0") + CALL create_grid_atom(gbasis%grid,ngp,1,1,0,quadtype) + gbasis%grid%nr = ngp + gbasis%grid%rad(:) = r(:) + gbasis%grid%rad2(:) = r(:)*r(:) + gbasis%grid%wr(:) = rab(:)*gbasis%grid%rad2(:) + + ! initialize basis function on a radial grid + nr = gbasis%grid%nr + m = MAXVAL(gbasis%nbas) + ALLOCATE (gbasis%bf(nr,m,0:3)) + ALLOCATE (gbasis%dbf(nr,m,0:3)) + ALLOCATE (gbasis%ddbf(nr,m,0:3)) + gbasis%bf = 0._dp + gbasis%dbf = 0._dp + gbasis%ddbf = 0._dp + + SELECT CASE (gbasis%basis_type) + CASE DEFAULT + CPABORT("") + CASE (GTO_BASIS) + DO l=0,3 + DO i=1,gbasis%nbas(l) + al = gbasis%am(i,l) + DO k=1,nr + rk = gbasis%grid%rad(k) + ear = EXP(-al*gbasis%grid%rad(k)**2) + gbasis%bf(k,i,l) = rk**l * ear + gbasis%dbf(k,i,l) = ( REAL(l,dp)*rk**(l-1) - 2._dp*al*rk**(l+1) ) * ear + gbasis%ddbf(k,i,l) = ( REAL(l*(l-1),dp)*rk**(l-2) - & + 2._dp*al*REAL(2*l+1,dp)*rk**(l) + 4._dp*al*rk**(l+2)) * ear + END DO + END DO + END DO + CASE (CGTO_BASIS) + DO l=0,3 + DO i=1,gbasis%nprim(l) + al = gbasis%am(i,l) + DO k=1,nr + rk = gbasis%grid%rad(k) + ear = EXP(-al*gbasis%grid%rad(k)**2) + DO j=1,gbasis%nbas(l) + gbasis%bf(k,j,l) = gbasis%bf(k,j,l) + rk**l * ear*gbasis%cm(i,j,l) + gbasis%dbf(k,j,l) = gbasis%dbf(k,j,l) & + + ( REAL(l,dp)*rk**(l-1) - 2._dp*al*rk**(l+1) ) * ear*gbasis%cm(i,j,l) + gbasis%ddbf(k,j,l) = gbasis%ddbf(k,j,l) + ( REAL(l*(l-1),dp)*rk**(l-2) - & + 2._dp*al*REAL(2*l+1,dp)*rk**(l) + 4._dp*al*rk**(l+2)) * ear*gbasis%cm(i,j,l) + END DO + END DO + END DO + END DO + CASE (STO_BASIS) + DO l=0,3 + DO i=1,gbasis%nbas(l) + al = gbasis%as(i,l) + nl = gbasis%ns(i,l) + pf = (2._dp*al)**nl * SQRT(2._dp*al/fac(2*nl)) + DO k=1,nr + rk = gbasis%grid%rad(k) + ear = rk**(nl-1) * EXP(-al*rk) + gbasis%bf(k,i,l) = pf * ear + gbasis%dbf(k,i,l) = pf * ( REAL(nl-1,dp)/rk - al ) * ear + gbasis%ddbf(k,i,l) = pf * ( REAL( (nl-2)*(nl-1),dp)/rk/rk & + - al*REAL( 2*(nl-1),dp)/rk + al*al ) * ear + END DO + END DO + END DO + CASE (NUM_BASIS) + gbasis%basis_type = NUM_BASIS + CPABORT("") + END SELECT + + END SUBROUTINE atom_basis_gridrep + ! ***************************************************************************** !> \brief ... !> \param basis ... @@ -2039,7 +2194,8 @@ CONTAINS CHARACTER(LEN=default_string_length) :: pseudo_fn, pseudo_name INTEGER :: ic REAL(dp), DIMENSION(:), POINTER :: convals - TYPE(section_vals_type), POINTER :: gth_potential_section + TYPE(section_vals_type), POINTER :: ecp_potential_section, & + gth_potential_section IF ( zval > 0 ) THEN CALL section_vals_val_get(potential_section,"PSEUDO_TYPE",i_val=potential%ppot_type) @@ -2051,6 +2207,17 @@ CONTAINS gth_potential_section => section_vals_get_subs_vals(potential_section,"GTH_POTENTIAL") CALL read_gth_potential(ptable(zval)%symbol,potential%gth_pot,& pseudo_name,pseudo_fn,gth_potential_section) + CASE (ecp_pseudo) + CALL section_vals_val_get(potential_section,"POTENTIAL_FILE_NAME",c_val=pseudo_fn) + CALL section_vals_val_get(potential_section,"POTENTIAL_NAME",c_val=pseudo_name) + ecp_potential_section => section_vals_get_subs_vals(potential_section,"ECP") + CALL read_ecp_potential(ptable(zval)%symbol,potential%ecp_pot,& + pseudo_name,pseudo_fn,ecp_potential_section) + CASE (upf_pseudo) + CALL section_vals_val_get(potential_section,"POTENTIAL_FILE_NAME",c_val=pseudo_fn) + CALL section_vals_val_get(potential_section,"POTENTIAL_NAME",c_val=pseudo_name) + CALL atom_read_upf(potential%upf_pot,pseudo_fn) + potential%upf_pot%pname = pseudo_name CASE (no_pseudo) ! do nothing CASE DEFAULT @@ -2433,5 +2600,156 @@ CONTAINS END SUBROUTINE read_gth_potential ! ***************************************************************************** +!> \brief ... +!> \param element_symbol ... +!> \param potential ... +!> \param pseudo_name ... +!> \param pseudo_file ... +!> \param potential_section ... +! ***************************************************************************** + SUBROUTINE read_ecp_potential(element_symbol,potential,pseudo_name,pseudo_file,& + potential_section) + + CHARACTER(LEN=*), INTENT(IN) :: element_symbol + TYPE(atom_ecppot_type), INTENT(INOUT) :: potential + CHARACTER(LEN=*), INTENT(IN) :: pseudo_name, pseudo_file + TYPE(section_vals_type), POINTER :: potential_section + + CHARACTER(len=*), PARAMETER :: routineN = 'read_ecp_potential', & + routineP = moduleN//':'//routineN + + CHARACTER(LEN=240) :: line + CHARACTER(len=5*default_string_length) :: line_att + CHARACTER(LEN=LEN(element_symbol)) :: symbol + CHARACTER(LEN=LEN(pseudo_name)) :: apname + INTEGER :: i, ic, l, ncore, nel + LOGICAL :: found, is_ok, read_from_input + TYPE(cp_parser_type), POINTER :: parser + TYPE(cp_sll_val_type), POINTER :: list + TYPE(val_type), POINTER :: val + + apname = pseudo_name + symbol = element_symbol + CALL get_ptable_info(symbol,number=ncore) + + potential%symbol = symbol + potential%pname = apname + potential%econf = 0 + potential%zion = 0 + potential%lmax = -1 + potential%nloc = 0 + potential%nrloc = 0 + potential%aloc = 0.0_dp + potential%bloc = 0.0_dp + potential%npot = 0 + potential%nrpot = 0 + potential%apot = 0.0_dp + potential%bpot = 0.0_dp + + read_from_input = .FALSE. + CALL section_vals_get(potential_section,explicit=read_from_input) + IF (read_from_input) THEN + CALL section_vals_list_get(potential_section,"_DEFAULT_KEYWORD_",list=list) + ! number of electrons (mandatory line) + is_ok=cp_sll_val_next(list,val) + CPASSERT(is_ok) + CALL val_get(val,c_val=line_att) + CALL remove_word(line_att) + CALL remove_word(line_att) + ! read number of electrons + READ(line_att,*) nel + potential%zion = REAL(ncore - nel,KIND=dp) + ! local potential (mandatory block) + is_ok=cp_sll_val_next(list,val) + CPASSERT(is_ok) + CALL val_get(val,c_val=line_att) + DO i=1,10 + IF(.NOT.cp_sll_val_next(list,val)) EXIT + CALL val_get(val,c_val=line_att) + IF(INDEX(line_att,element_symbol) == 0) THEN + potential%nloc = potential%nloc+1 + ic = potential%nloc + READ(line_att,*) potential%nrloc(ic),potential%bloc(ic),potential%aloc(ic) + ELSE + EXIT + END IF + END DO + ! read potentials + DO + CALL val_get(val,c_val=line_att) + IF(INDEX(line_att,element_symbol) == 0) THEN + potential%npot(l) = potential%npot(l)+1 + ic = potential%npot(l) + READ(line_att,*) potential%nrpot(ic,l),potential%bpot(ic,l),potential%apot(ic,l) + ELSE + potential%lmax = potential%lmax+1 + l = potential%lmax + END IF + IF(.NOT.cp_sll_val_next(list,val)) EXIT + END DO + + ELSE + + NULLIFY(parser) + CALL parser_create(parser,pseudo_file) + + search_loop: DO + CALL parser_search_string(parser,TRIM(apname),.TRUE.,found,line) + IF (found) THEN + match_loop: DO + CALL parser_get_object(parser,line,newline=.TRUE.) + IF(TRIM(line) == element_symbol) THEN + CALL parser_get_object(parser,line,lower_to_upper=.TRUE.) + CPASSERT(TRIM(line) == "NELEC") + ! read number of electrons + CALL parser_get_object(parser,nel) + potential%zion = REAL(ncore - nel,KIND=dp) + ! read local potential flag line " ul" + CALL parser_get_object(parser,line,newline=.TRUE.) + ! read local potential + DO i=1,10 + CALL parser_read_line(parser,1) + IF(parser_test_next_token(parser)=="STR") EXIT + potential%nloc = potential%nloc+1 + ic = potential%nloc + CALL parser_get_object(parser,potential%nrloc(ic)) + CALL parser_get_object(parser,potential%bloc(ic)) + CALL parser_get_object(parser,potential%aloc(ic)) + END DO + ! read potentials (start with l loop) + DO l=0,10 + CALL parser_get_object(parser,symbol) + IF(symbol == element_symbol) THEN + ! new l block + potential%lmax = potential%lmax+1 + DO i=1,10 + CALL parser_read_line(parser,1) + IF(parser_test_next_token(parser)=="STR") EXIT + potential%npot(l) = potential%npot(l)+1 + ic = potential%npot(l) + CALL parser_get_object(parser,potential%nrpot(ic,l)) + CALL parser_get_object(parser,potential%bpot(ic,l)) + CALL parser_get_object(parser,potential%apot(ic,l)) + END DO + ELSE + EXIT + END IF + END DO + EXIT search_loop + ELSE IF(line == "END") THEN + CPABORT("Element not found in ECP library") + END IF + END DO match_loop + ELSE + CPABORT("ECP type not found in library") + END IF + + END DO search_loop + + CALL parser_release(parser) + END IF + + END SUBROUTINE read_ecp_potential +! ***************************************************************************** END MODULE atom_types diff --git a/src/atom_upf.F b/src/atom_upf.F new file mode 100644 index 0000000000..0b98114787 --- /dev/null +++ b/src/atom_upf.F @@ -0,0 +1,892 @@ +!-----------------------------------------------------------------------------! +! CP2K: A general program to perform molecular dynamics simulations ! +! Copyright (C) 2000 - 2016 CP2K developers group ! +!-----------------------------------------------------------------------------! + +! ***************************************************************************** +MODULE atom_upf + USE cp_parser_methods, ONLY: parser_get_next_line,& + parser_get_object,& + parser_test_next_token + USE cp_parser_types, ONLY: cp_parser_type,& + parser_create,& + parser_release + USE kinds, ONLY: default_string_length,& + dp +#include "./base/base_uses.f90" + + IMPLICIT NONE + + TYPE atom_upfpot_type + CHARACTER (LEN=2) :: symbol + CHARACTER (LEN=default_string_length) :: pname + INTEGER, DIMENSION(0:3) :: econf + REAL(dp) :: zion + CHARACTER (LEN=default_string_length) :: version + ! + INTEGER :: maxinfo=100 + CHARACTER (LEN=default_string_length), DIMENSION(100) & + :: info + !
+ CHARACTER (LEN=default_string_length) :: generated + CHARACTER (LEN=default_string_length) :: author + CHARACTER (LEN=default_string_length) :: date + CHARACTER (LEN=default_string_length) :: comment + CHARACTER (LEN=4) :: pseudo_type + CHARACTER (LEN=15) :: relativistic + CHARACTER (LEN=default_string_length) :: functional + LOGICAL :: is_ultrasoft=.FALSE. + LOGICAL :: is_paw=.FALSE. + LOGICAL :: is_coulomb=.FALSE. + LOGICAL :: has_so=.FALSE. + LOGICAL :: has_wfc=.FALSE. + LOGICAL :: has_gipaw=.FALSE. + LOGICAL :: paw_as_gipaw=.FALSE. + LOGICAL :: core_correction=.FALSE. + REAL(dp) :: total_psenergy + REAL(dp) :: wfc_cutoff + REAL(dp) :: rho_cutoff + INTEGER :: l_max + INTEGER :: l_max_rho + INTEGER :: l_local + INTEGER :: mesh_size + INTEGER :: number_of_wfc + INTEGER :: number_of_proj + ! + REAL(dp) :: dx + REAL(dp) :: xmin + REAL(dp) :: rmax + REAL(dp) :: zmesh + REAL(dp),DIMENSION(:),ALLOCATABLE :: r, rab + ! + REAL(dp),DIMENSION(:),ALLOCATABLE :: rho_nlcc + ! + REAL(dp),DIMENSION(:),ALLOCATABLE :: vlocal + ! + REAL(dp),DIMENSION(:,:),ALLOCATABLE :: dion + REAL(dp),DIMENSION(:,:),ALLOCATABLE :: beta + INTEGER,DIMENSION(:),ALLOCATABLE :: lbeta + ! + REAL(dp),DIMENSION(:,:),ALLOCATABLE :: vsemi + END TYPE atom_upfpot_type + + PRIVATE + PUBLIC :: atom_read_upf, atom_upfpot_type + + CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'atom_upf' + +! ***************************************************************************** + +CONTAINS + +! ***************************************************************************** +!> \brief ... +!> \param pot ... +!> \param upf_filename ... +! ***************************************************************************** + SUBROUTINE atom_read_upf(pot,upf_filename) + + TYPE(atom_upfpot_type) :: pot + CHARACTER(len=*), INTENT(IN) :: upf_filename + + CHARACTER(len=*), PARAMETER :: routineN = 'atom_read_upf', & + routineP = moduleN//':'//routineN + + CHARACTER(LEN=default_string_length) :: nametag + INTEGER :: ib, ntag + LOGICAL :: at_end + TYPE(cp_parser_type), POINTER :: parser + + ntag = 0 + NULLIFY(parser) + CALL parser_create(parser,upf_filename) + DO + at_end = .FALSE. + CALL parser_get_next_line(parser,1,at_end) + IF ( at_end ) EXIT + CALL parser_get_object(parser,nametag,lower_to_upper=.TRUE.) + IF(nametag(1:1) /= "<") CYCLE + IF (ntag == 0) THEN + ! we are looking for UPF tag + IF(nametag(2:4)=="UPF") THEN + CALL parser_get_object(parser,nametag,lower_to_upper=.TRUE.) + ! read UPF file version + CALL parser_get_object(parser,nametag,lower_to_upper=.TRUE.) + pot%version=TRIM(nametag) + CPASSERT(nametag(2:6)=="2.0.1") + CALL parser_get_object(parser,nametag,lower_to_upper=.TRUE.) + CPASSERT(nametag(1:1)==">") + ntag = 1 + ENDIF + ELSE IF (ntag == 1) THEN + ! we are looking for 1st level tags + IF(nametag(2:8)=="PP_INFO") THEN + CPASSERT(nametag(9:9)==">") + CALL upf_info_section(parser,pot) + ELSEIF(nametag(2:10)=="PP_HEADER") THEN + IF(.NOT.(nametag(11:11)==">")) THEN + CALL upf_header_option(parser,pot) + END IF + ELSEIF(nametag(2:8)=="PP_MESH") THEN + IF(.NOT.(nametag(9:9)==">")) THEN + CALL upf_mesh_option(parser,pot) + END IF + CALL upf_mesh_section(parser,pot) + ELSEIF(nametag(2:8)=="PP_NLCC") THEN + IF(nametag(9:9)==">") THEN + CALL upf_nlcc_section(parser,pot,.FALSE.) + ELSE + CALL upf_nlcc_section(parser,pot,.TRUE.) + END IF + ELSEIF(nametag(2:9)=="PP_LOCAL") THEN + IF(nametag(10:10)==">") THEN + CALL upf_local_section(parser,pot,.FALSE.) + ELSE + CALL upf_local_section(parser,pot,.TRUE.) + END IF + ELSEIF(nametag(2:12)=="PP_NONLOCAL") THEN + CPASSERT(nametag(13:13)==">") + CALL upf_nonlocal_section(parser,pot) + ELSEIF(nametag(2:13)=="PP_SEMILOCAL") THEN + CALL upf_semilocal_section(parser,pot) + ELSEIF(nametag(2:9)=="PP_PSWFC") THEN + ! skip section for now + ELSEIF(nametag(2:11)=="PP_RHOATOM") THEN + ! skip section for now + ELSEIF(nametag(2:7)=="PP_PAW") THEN + ! skip section for now + ELSEIF(nametag(2:6)=="/UPF>") THEN + EXIT + ENDIF + END IF + END DO + CALL parser_release(parser) + + CPASSERT(ntag>0) + + ! rescale projectors + IF(ALLOCATED(pot%beta)) THEN + DO ib=1,pot%number_of_proj + pot%beta(:,ib) = pot%beta(:,ib)/pot%r(:) + END DO + END IF + + END SUBROUTINE atom_read_upf +! ***************************************************************************** +!> \brief ... +!> \param parser ... +!> \param pot ... +! ***************************************************************************** + SUBROUTINE upf_info_section(parser,pot) + TYPE(cp_parser_type), POINTER :: parser + TYPE(atom_upfpot_type) :: pot + + CHARACTER(LEN=default_string_length) :: line, string + INTEGER :: icount, iline + LOGICAL :: at_end + + icount = 0 + DO + CALL parser_get_next_line(parser,1,at_end) + CPASSERT(.NOT.at_end) + iline = parser%buffer%present_line_number + line = TRIM(parser%buffer%input_lines(iline)) + CALL parser_get_object(parser,string) + IF(string(1:10)=="") EXIT + icount = icount + 1 + IF(icount > pot%maxinfo) CYCLE + pot%info(icount) = line + END DO + pot%maxinfo = icount + + END SUBROUTINE upf_info_section + +! ***************************************************************************** +!> \brief ... +!> \param parser ... +!> \param pot ... +! ***************************************************************************** + SUBROUTINE upf_header_option(parser,pot) + TYPE(cp_parser_type), POINTER :: parser + TYPE(atom_upfpot_type) :: pot + + CHARACTER(LEN=default_string_length) :: line, string + INTEGER :: il + LOGICAL :: at_end + + DO + IF(parser_test_next_token(parser) == "EOL") THEN + CALL parser_get_next_line(parser,1,at_end) + CPASSERT(.NOT.at_end) + END IF + CALL parser_get_object(parser,string,lower_to_upper=.TRUE.) + IF(string=="/>") EXIT + SELECT CASE (string) + CASE ("GENERATED") + CALL parser_get_object(parser,pot%generated) + CASE ("AUTHOR") + CALL parser_get_object(parser,pot%author) + CASE ("DATE") + CALL parser_get_object(parser,pot%date) + CASE ("COMMENT") + CALL parser_get_object(parser,pot%comment) + CASE ("ELEMENT") + CALL parser_get_object(parser,line) + pot%symbol = line(2:3) + CASE ("PSEUDO_TYPE") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + pot%pseudo_type = line(2:il-1) + CASE ("RELATIVISTIC") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + pot%relativistic = line(2:il-1) + CASE ("IS_ULTRASOFT") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) pot%is_ultrasoft + CASE ("IS_PAW") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) pot%is_paw + CASE ("IS_COULOMB") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) pot%is_coulomb + CASE ("HAS_SO") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) pot%has_so + CASE ("HAS_WFC") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) pot%has_wfc + CASE ("HAS_GIPAW") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) pot%has_gipaw + CASE ("PAW_AS_GIPAW") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) pot%paw_as_gipaw + CASE ("CORE_CORRECTION") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) pot%core_correction + CASE ("FUNCTIONAL") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + pot%functional = line(2:il-1) + CASE ("Z_VALENCE") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) pot%zion + CASE ("TOTAL_PSENERGY") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) pot%total_psenergy + CASE ("WFC_CUTOFF") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) pot%wfc_cutoff + CASE ("RHO_CUTOFF") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) pot%rho_cutoff + CASE ("L_MAX") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) pot%l_max + CASE ("L_MAX_RHO") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) pot%l_max_rho + CASE ("L_LOCAL") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) pot%l_local + CASE ("MESH_SIZE") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) pot%mesh_size + CASE ("NUMBER_OF_WFC") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) pot%number_of_wfc + CASE ("NUMBER_OF_PROJ") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) pot%number_of_proj + CASE DEFAULT + CPASSERT(.FALSE.) + END SELECT + END DO + + END SUBROUTINE upf_header_option + +! ***************************************************************************** +!> \brief ... +!> \param parser ... +!> \param pot ... +! ***************************************************************************** + SUBROUTINE upf_mesh_option(parser,pot) + TYPE(cp_parser_type), POINTER :: parser + TYPE(atom_upfpot_type) :: pot + + CHARACTER(LEN=default_string_length) :: line, string + INTEGER :: il, jj + LOGICAL :: at_end + + DO + IF(parser_test_next_token(parser) == "EOL") THEN + CALL parser_get_next_line(parser,1,at_end) + CPASSERT(.NOT.at_end) + END IF + CALL parser_get_object(parser,string,lower_to_upper=.TRUE.) + IF(string==">") EXIT + SELECT CASE (string) + CASE ("DX") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) pot%dx + CASE ("XMIN") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) pot%xmin + CASE ("RMAX") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) pot%rmax + CASE ("MESH") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) jj + CPASSERT(pot%mesh_size == jj) + CASE ("ZMESH") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) pot%zmesh + CASE DEFAULT + CPASSERT(.FALSE.) + END SELECT + + END DO + + END SUBROUTINE upf_mesh_option + +! ***************************************************************************** +!> \brief ... +!> \param parser ... +!> \param pot ... +! ***************************************************************************** + SUBROUTINE upf_mesh_section(parser,pot) + TYPE(cp_parser_type), POINTER :: parser + TYPE(atom_upfpot_type) :: pot + + CHARACTER(LEN=default_string_length) :: line, string, string2 + INTEGER :: icount, il, m, mc, ms + LOGICAL :: at_end + + DO + CALL parser_get_next_line(parser,1,at_end) + CPASSERT(.NOT.at_end) + CALL parser_get_object(parser,string,lower_to_upper=.TRUE.) + SELECT CASE (string) + CASE ("") THEN + ! options + DO + IF(parser_test_next_token(parser) == "EOL") THEN + CALL parser_get_next_line(parser,1,at_end) + CPASSERT(.NOT.at_end) + END IF + CALL parser_get_object(parser,string2,lower_to_upper=.TRUE.) + IF(string2==">") EXIT + SELECT CASE (string2) + CASE ("TYPE") + CALL parser_get_object(parser,line,lower_to_upper=.TRUE.) + CPASSERT(line=='"REAL"') + CASE ("SIZE") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) ms + CPASSERT(ms <= m) + CASE ("COLUMNS") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) mc + CASE DEFAULT + CPASSERT(.FALSE.) + END SELECT + END DO + END IF + ALLOCATE(pot%r(m)) + pot%r = 0.0_dp + icount = 1 + DO + IF(parser_test_next_token(parser) == "EOL") THEN + CALL parser_get_next_line(parser,1,at_end) + CPASSERT(.NOT.at_end) + ELSE IF(parser_test_next_token(parser) == "FLT") THEN + CALL parser_get_object(parser,pot%r(icount)) + icount = icount + 1 + END IF + IF(icount > ms) EXIT + END DO + CASE ("") THEN + ! options + DO + IF(parser_test_next_token(parser) == "EOL") THEN + CALL parser_get_next_line(parser,1,at_end) + CPASSERT(.NOT.at_end) + END IF + CALL parser_get_object(parser,string2,lower_to_upper=.TRUE.) + IF(string2==">") EXIT + SELECT CASE (string2) + CASE ("TYPE") + CALL parser_get_object(parser,line,lower_to_upper=.TRUE.) + CPASSERT(line=='"REAL"') + CASE ("SIZE") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) ms + CPASSERT(ms <= m) + CASE ("COLUMNS") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) mc + CASE DEFAULT + CPASSERT(.FALSE.) + END SELECT + END DO + END IF + ALLOCATE(pot%rab(m)) + pot%rab = 0.0_dp + icount = 1 + DO + IF(parser_test_next_token(parser) == "EOL") THEN + CALL parser_get_next_line(parser,1,at_end) + CPASSERT(.NOT.at_end) + ELSE IF(parser_test_next_token(parser) == "FLT") THEN + CALL parser_get_object(parser,pot%rab(icount)) + icount = icount + 1 + END IF + IF(icount > ms) EXIT + END DO + CASE ("") + EXIT + CASE DEFAULT + ! + END SELECT + END DO + + END SUBROUTINE upf_mesh_section + +! ***************************************************************************** +!> \brief ... +!> \param parser ... +!> \param pot ... +!> \param options ... +! ***************************************************************************** + SUBROUTINE upf_nlcc_section(parser,pot,options) + TYPE(cp_parser_type), POINTER :: parser + TYPE(atom_upfpot_type) :: pot + LOGICAL, INTENT(IN) :: options + + CHARACTER(LEN=default_string_length) :: line, string + INTEGER :: icount, il, m, mc, ms + LOGICAL :: at_end + + m = pot%mesh_size + ms = m + mc = 1 + IF(options) THEN + DO + IF(parser_test_next_token(parser) == "EOL") THEN + CALL parser_get_next_line(parser,1,at_end) + CPASSERT(.NOT.at_end) + END IF + CALL parser_get_object(parser,string,lower_to_upper=.TRUE.) + IF(string==">") EXIT + SELECT CASE (string) + CASE ("TYPE") + CALL parser_get_object(parser,line,lower_to_upper=.TRUE.) + CPASSERT(line=='"REAL"') + CASE ("SIZE") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) ms + CPASSERT(ms <= m) + CASE ("COLUMNS") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) mc + CASE DEFAULT + CPASSERT(.FALSE.) + END SELECT + END DO + END IF + + ALLOCATE(pot%rho_nlcc(m)) + pot%rho_nlcc = 0.0_dp + icount = 1 + DO + IF(parser_test_next_token(parser) == "EOL") THEN + CALL parser_get_next_line(parser,1,at_end) + CPASSERT(.NOT.at_end) + ELSE IF(parser_test_next_token(parser) == "FLT") THEN + CALL parser_get_object(parser,pot%rho_nlcc(icount)) + icount = icount + 1 + END IF + IF(icount > ms) EXIT + END DO + + CALL parser_get_next_line(parser,1,at_end) + CPASSERT(.NOT.at_end) + CALL parser_get_object(parser,string,lower_to_upper=.TRUE.) + CPASSERT(string=="") + + END SUBROUTINE upf_nlcc_section + +! ***************************************************************************** +!> \brief ... +!> \param parser ... +!> \param pot ... +!> \param options ... +! ***************************************************************************** + SUBROUTINE upf_local_section(parser,pot,options) + TYPE(cp_parser_type), POINTER :: parser + TYPE(atom_upfpot_type) :: pot + LOGICAL, INTENT(IN) :: options + + CHARACTER(LEN=default_string_length) :: line, string + INTEGER :: icount, il, m, mc, ms + LOGICAL :: at_end + + m = pot%mesh_size + ms = m + mc = 1 + IF(options) THEN + DO + IF(parser_test_next_token(parser) == "EOL") THEN + CALL parser_get_next_line(parser,1,at_end) + CPASSERT(.NOT.at_end) + END IF + CALL parser_get_object(parser,string,lower_to_upper=.TRUE.) + IF(string==">") EXIT + SELECT CASE (string) + CASE ("TYPE") + CALL parser_get_object(parser,line,lower_to_upper=.TRUE.) + CPASSERT(line=='"REAL"') + CASE ("SIZE") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) ms + CPASSERT(ms <= m) + CASE ("COLUMNS") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) mc + CASE DEFAULT + CPASSERT(.FALSE.) + END SELECT + END DO + END IF + + ALLOCATE(pot%vlocal(m)) + pot%vlocal = 0.0_dp + icount = 1 + DO + IF(parser_test_next_token(parser) == "EOL") THEN + CALL parser_get_next_line(parser,1,at_end) + CPASSERT(.NOT.at_end) + ELSE IF(parser_test_next_token(parser) == "FLT") THEN + CALL parser_get_object(parser,pot%vlocal(icount)) + icount = icount + 1 + END IF + IF(icount > ms) EXIT + END DO + + ! Ry -> Hartree + pot%vlocal = 0.5_dp * pot%vlocal + + CALL parser_get_next_line(parser,1,at_end) + CPASSERT(.NOT.at_end) + CALL parser_get_object(parser,string,lower_to_upper=.TRUE.) + CPASSERT(string=="") + + END SUBROUTINE upf_local_section + +! ***************************************************************************** +!> \brief ... +!> \param parser ... +!> \param pot ... +! ***************************************************************************** + SUBROUTINE upf_nonlocal_section(parser,pot) + TYPE(cp_parser_type), POINTER :: parser + TYPE(atom_upfpot_type) :: pot + + CHARACTER(LEN=default_string_length) :: line, string + INTEGER :: i1, i2, ibeta, icount, il, & + la, m, mc, ms, nbeta + LOGICAL :: at_end + + m = pot%mesh_size + nbeta = pot%number_of_proj + ALLOCATE(pot%dion(nbeta,nbeta),pot%beta(m,nbeta),pot%lbeta(nbeta)) + pot%dion = 0.0_dp + pot%beta = 0.0_dp + pot%lbeta = -1 + + ibeta = 0 + DO + CALL parser_get_next_line(parser,1,at_end) + CPASSERT(.NOT.at_end) + CALL parser_get_object(parser,string,lower_to_upper=.TRUE.) + IF(string(1:8) == "") EXIT + SELECT CASE (string) + CASE ("TYPE") + CALL parser_get_object(parser,line,lower_to_upper=.TRUE.) + CPASSERT(line=='"REAL"') + CASE ("SIZE") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) ms + CPASSERT(ms <= m) + CASE ("COLUMNS") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) mc + CASE ("INDEX") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) i1 + CPASSERT(i1 <= nbeta) + CASE ("ANGULAR_MOMENTUM") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) la + CASE ("LABEL") + CALL parser_get_object(parser,line) + ! not used currently + CASE ("CUTOFF_RADIUS_INDEX") + CALL parser_get_object(parser,line) + ! not used currently + CASE ("CUTOFF_RADIUS") + CALL parser_get_object(parser,line) + ! not used currently + CASE ("ULTRASOFT_CUTOFF_RADIUS") + CALL parser_get_object(parser,line) + ! not used currently + CASE DEFAULT + CPASSERT(.FALSE.) + END SELECT + END DO + pot%lbeta(i1) = la + icount = 1 + DO + IF(parser_test_next_token(parser) == "EOL") THEN + CALL parser_get_next_line(parser,1,at_end) + CPASSERT(.NOT.at_end) + ELSE IF(parser_test_next_token(parser) == "FLT") THEN + CALL parser_get_object(parser,pot%beta(icount,i1)) + icount = icount + 1 + END IF + IF(icount > ms) EXIT + END DO + ELSE IF(string(1:7) == "") EXIT + SELECT CASE (string) + CASE ("TYPE") + CALL parser_get_object(parser,line,lower_to_upper=.TRUE.) + CPASSERT(line=='"REAL"') + CASE ("SIZE") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) ms + CPASSERT(ms <= m) + CASE ("COLUMNS") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) mc + CASE DEFAULT + CPASSERT(.FALSE.) + END SELECT + END DO + icount = 1 + DO + IF(parser_test_next_token(parser) == "EOL") THEN + CALL parser_get_next_line(parser,1,at_end) + CPASSERT(.NOT.at_end) + ELSE IF(parser_test_next_token(parser) == "FLT") THEN + i1=(icount-1)/nbeta + 1 + i2=MOD(icount-1,nbeta) + 1 + CALL parser_get_object(parser,pot%dion(i1,i2)) + icount = icount + 1 + END IF + IF(icount > ms) EXIT + END DO + ELSE IF(string(1:7) == "") THEN + EXIT + END IF + END DO + + ! change units and scaling, beta is still r*beta + pot%dion = 2.0_dp * pot%dion + pot%beta = 0.5_dp * pot%beta + + END SUBROUTINE upf_nonlocal_section + +! ***************************************************************************** +!> \brief ... +!> \param parser ... +!> \param pot ... +! ***************************************************************************** + SUBROUTINE upf_semilocal_section(parser,pot) + TYPE(cp_parser_type), POINTER :: parser + TYPE(atom_upfpot_type) :: pot + + CHARACTER(LEN=default_string_length) :: line, string + INTEGER :: i1, ib, icount, il, la, lmax, & + m, mc, ms + LOGICAL :: at_end + + m = pot%mesh_size + lmax = pot%l_max + ALLOCATE(pot%vsemi(m,lmax+1)) + pot%vsemi = 0.0_dp + + ib = 0 + DO + CALL parser_get_next_line(parser,1,at_end) + CPASSERT(.NOT.at_end) + CALL parser_get_object(parser,string,lower_to_upper=.TRUE.) + SELECT CASE (string) + CASE ("") EXIT + SELECT CASE (string) + CASE ("TYPE") + CALL parser_get_object(parser,line,lower_to_upper=.TRUE.) + CPASSERT(line=='"REAL"') + CASE ("SIZE") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) ms + CPASSERT(ms <= m) + CASE ("COLUMNS") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) mc + CASE ("L") + CALL parser_get_object(parser,line) + line = ADJUSTL(line) + il = LEN_TRIM(line) + READ(line(2:il-1),*) la + CASE DEFAULT + CPASSERT(.FALSE.) + END SELECT + END DO + i1 = la+1 + icount = 1 + DO + IF(parser_test_next_token(parser) == "EOL") THEN + CALL parser_get_next_line(parser,1,at_end) + CPASSERT(.NOT.at_end) + ELSE IF(parser_test_next_token(parser) == "FLT") THEN + CALL parser_get_object(parser,pot%vsemi(icount,i1)) + icount = icount + 1 + END IF + IF(icount > ms) EXIT + END DO + CASE ("") + EXIT + CASE DEFAULT + ! + END SELECT + END DO + ! Ry -> Hartree + pot%vsemi = 0.5_dp*pot%vsemi + + END SUBROUTINE upf_semilocal_section + +! ***************************************************************************** + +END MODULE atom_upf diff --git a/src/atom_xc.F b/src/atom_xc.F index 8f4f5ade98..a5ee1c07b5 100644 --- a/src/atom_xc.F +++ b/src/atom_xc.F @@ -8,9 +8,11 @@ !> for the atomic code ! ***************************************************************************** MODULE atom_xc - USE atom_types, ONLY: GTH_PSEUDO,& - atom_type,& - opmat_type + + USE atom_types, ONLY: atom_type,& + gth_pseudo,& + opmat_type,& + upf_pseudo ! ZMP added coulomb_potential_numeric USE atom_utils, ONLY: atom_core_density,& atom_density,& @@ -219,7 +221,7 @@ CONTAINS CALL timeset(routineN,handle) nlcc=.FALSE. - IF ( atom%potential%ppot_type==GTH_PSEUDO ) THEN + IF ( atom%potential%ppot_type==gth_pseudo ) THEN nlcc = atom%potential%gth_pot%nlcc END IF @@ -407,8 +409,10 @@ CONTAINS CALL timeset(routineN,handle) nlcc=.FALSE. - IF ( atom%potential%ppot_type==GTH_PSEUDO ) THEN + IF ( atom%potential%ppot_type==gth_pseudo ) THEN nlcc = atom%potential%gth_pot%nlcc + ELSE IF ( atom%potential%ppot_type==upf_pseudo ) THEN + CPABORT("") END IF IF ( ASSOCIATED(xc_section) ) THEN diff --git a/src/input_constants.F b/src/input_constants.F index 836cb1c92b..298c9c8b68 100644 --- a/src/input_constants.F +++ b/src/input_constants.F @@ -163,7 +163,9 @@ MODULE input_constants ! Pseudopotential type for Atom Code INTEGER, PARAMETER, PUBLIC :: no_pseudo=0,& - gth_pseudo=1 + gth_pseudo=1,& + upf_pseudo=2,& + ecp_pseudo=3 ! Confinement type for Atom Code INTEGER, PARAMETER, PUBLIC :: no_conf=0,& poly_conf=1,& diff --git a/src/input_cp2k_atom.F b/src/input_cp2k_atom.F index 960590ce70..71202420ba 100644 --- a/src/input_cp2k_atom.F +++ b/src/input_cp2k_atom.F @@ -19,8 +19,9 @@ MODULE input_cp2k_atom do_dkh2_atom, do_dkh3_atom, do_dkh4_atom, do_dkh5_atom, do_gapw_gcs, & do_gapw_gct, do_gapw_log, do_nonrel_atom, do_numeric, do_rhf_atom, & do_rks_atom, do_rohf_atom, do_sczoramp_atom, do_semi_analytic, & - do_uhf_atom, do_uks_atom, do_zoramp_atom, gaussian, geometrical_gto, & - gth_pseudo, no_conf, no_pseudo, numerical, poly_conf, slater + do_uhf_atom, do_uks_atom, do_zoramp_atom, ecp_pseudo, gaussian, & + geometrical_gto, gth_pseudo, no_conf, no_pseudo, numerical, poly_conf, & + slater, upf_pseudo USE input_cp2k_xc, ONLY: create_xc_section USE input_keyword_types, ONLY: keyword_create,& keyword_release,& @@ -818,13 +819,17 @@ CONTAINS CALL keyword_create(keyword, name="PSEUDO_TYPE",& description="Pseudopotential type",& - usage="PSEUDO_TYPE (NONE|GTH)",& + usage="PSEUDO_TYPE (NONE|GTH|UPF|ECP)",& default_i_val=no_pseudo,& enum_c_vals=(/"NONE ",& - "GTH "/),& - enum_i_vals= (/ no_pseudo, gth_pseudo /),& + "GTH ",& + "UPF ",& + "ECP "/),& + enum_i_vals= (/ no_pseudo, gth_pseudo, upf_pseudo, ecp_pseudo /),& enum_desc=s2a("Do not use pseudopotentials",& - "Use Goedecker-Teter-Hutter pseudopotentials")) + "Use Goedecker-Teter-Hutter pseudopotentials",& + "Use UPF norm-conserving pseudopotentials",& + "Use ECP semi-local pseudopotentials")) CALL section_add_keyword(section,keyword) CALL keyword_release(keyword) @@ -845,6 +850,9 @@ CONTAINS NULLIFY(subsection) CALL create_gthpotential_section(subsection) CALL section_add_subsection(section, subsection) + NULLIFY(subsection) + CALL create_ecp_section(subsection) + CALL section_add_subsection(section, subsection) CALL section_release(subsection) END SUBROUTINE create_potential_section @@ -873,6 +881,30 @@ CONTAINS CALL keyword_release(keyword) END SUBROUTINE create_gthpotential_section +! ***************************************************************************** +!> \brief Creates the &ECP section +!> \param section the section to create +!> \author jgh +! ***************************************************************************** + SUBROUTINE create_ecp_section(section) + TYPE(section_type), POINTER :: section + + CHARACTER(len=*), PARAMETER :: routineN = 'create_ecp_section', & + routineP = moduleN//':'//routineN + + TYPE(keyword_type), POINTER :: keyword + + CALL section_create(section,name="ECP",& + description="Section used to specify ECP's.",& + n_keywords=1, n_subsections=0, repeats=.FALSE.) + NULLIFY(keyword) + CALL keyword_create(keyword, name="_DEFAULT_KEYWORD_",& + description="Effective Core Potentials definition",& + repeats=.TRUE.,type_of_var=lchar_t) + CALL section_add_keyword(section,keyword) + CALL keyword_release(keyword) + END SUBROUTINE create_ecp_section + ! ***************************************************************************** !> \brief Creates the &BASIS section !> \param section the section to create diff --git a/tests/ATOM/regtest-pseudo/C.blyp-hgh.UPF b/tests/ATOM/regtest-pseudo/C.blyp-hgh.UPF new file mode 100644 index 0000000000..7ff6eea8c7 --- /dev/null +++ b/tests/ATOM/regtest-pseudo/C.blyp-hgh.UPF @@ -0,0 +1,1961 @@ + + + Generated in analytical, separable form + Author: Goedecker/Hartwigsen/Hutter/Teter + Generation date: Phys.Rev.B58, 3641 (1998); B54, 1703 (1996) + Pseudopotential type: NC + Element: C + Functional: BLYP + + Suggested minimum cutoff for wavefunctions: 0. Ry + Suggested minimum cutoff for charge density: 0. 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b/tests/ATOM/regtest-pseudo/C.pbe-mt_fhi.UPF new file mode 100644 index 0000000000..f699cb8ec2 --- /dev/null +++ b/tests/ATOM/regtest-pseudo/C.pbe-mt_fhi.UPF @@ -0,0 +1,1728 @@ + + + Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 + Origin: Abinit web site + Date: 08-Sep-2012 (PG) + Pseudopotential type: SL + Element: C + Functional: PBE + + Suggested minimum cutoff for wavefunctions: 0. Ry + Suggested minimum cutoff for charge density: 0. Ry + The Pseudo was generated with a Scalar-Relativistic Calculation + L component and cutoff radius for Local Potential: 2 0.0000 + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 2s 2 0 2.00 0.000 0.000 0.000000 + 2p 2 1 2.00 0.000 0.000 0.000000 + 3d 3 2 0.00 0.000 0.000 0.000000 + 4f 4 3 0.00 0.000 0.000 0.000000 + + Generation configuration: not available. + Comment: + carbon, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof (1996), l= + + + + + + + + 1.041666666666700E-003 1.067395833333300E-003 1.093760510416700E-003 1.120776395024000E-003 + 1.148459571981000E-003 1.176826523409000E-003 1.205894138537200E-003 1.235679723759100E-003 + 1.266201012935900E-003 1.297476177955400E-003 1.329523839550900E-003 1.362363078387800E-003 + 1.396013446424000E-003 1.430494978550700E-003 1.465828204520900E-003 1.502034161172500E-003 + 1.539134404953500E-003 1.577151024755900E-003 1.616106655067300E-003 1.656024489447500E-003 + 1.696928294336800E-003 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61 2.e-05 0.1345846267 +upf1.inp 35 1.e-12 -5.352864657647 +upf2.inp 35 1.e-12 -7.123642611762 +ecp1.inp 35 1.e-12 -5.362932801634 +ecp2.inp 35 1.e-12 -5.362932801634 #EOF diff --git a/tests/ATOM/regtest-pseudo/ecp1.inp b/tests/ATOM/regtest-pseudo/ecp1.inp new file mode 100644 index 0000000000..0e22a2517a --- /dev/null +++ b/tests/ATOM/regtest-pseudo/ecp1.inp @@ -0,0 +1,46 @@ +&GLOBAL + PROGRAM_NAME ATOM +&END GLOBAL +&ATOM + ELEMENT C + + RUN_TYPE ENERGY + + ELECTRON_CONFIGURATION CORE 2s2 2p2 + CORE [He] + + MAX_ANGULAR_MOMENTUM 1 + + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END METHOD + + &OPTIMIZATION + MAX_ITER 100 + EPS_SCF 1.e-6 + &END + &PRINT + &POTENTIAL + &END POTENTIAL + &END PRINT + + &POTENTIAL + PSEUDO_TYPE ECP + &ECP + C nelec 2 + C ul + 2 1.000000000 0.000000000 + C S + 2 6.401052000 33.121638000 + C P + 2 7.307747000 -1.986257000 + C D + 2 5.961796000 -9.454318000 + &END ECP + &END POTENTIAL + +&END ATOM diff --git a/tests/ATOM/regtest-pseudo/ecp2.inp b/tests/ATOM/regtest-pseudo/ecp2.inp new file mode 100644 index 0000000000..6325296e29 --- /dev/null +++ b/tests/ATOM/regtest-pseudo/ecp2.inp @@ -0,0 +1,37 @@ +&GLOBAL + PROGRAM_NAME ATOM +&END GLOBAL +&ATOM + ELEMENT C + + RUN_TYPE ENERGY + + ELECTRON_CONFIGURATION CORE 2s2 2p2 + CORE [He] + + MAX_ANGULAR_MOMENTUM 1 + + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END METHOD + + &OPTIMIZATION + MAX_ITER 100 + EPS_SCF 1.e-6 + &END + &PRINT + &POTENTIAL + &END POTENTIAL + &END PRINT + + &POTENTIAL + PSEUDO_TYPE ECP + POTENTIAL_NAME Stuttgart_RLC_ECP + POTENTIAL_FILE_NAME ECP_POTENTIALS + &END POTENTIAL + +&END ATOM diff --git a/tests/ATOM/regtest-pseudo/upf1.inp b/tests/ATOM/regtest-pseudo/upf1.inp new file mode 100644 index 0000000000..6d165edfed --- /dev/null +++ b/tests/ATOM/regtest-pseudo/upf1.inp @@ -0,0 +1,32 @@ +&GLOBAL + PROGRAM_NAME ATOM +&END GLOBAL +&ATOM + ELEMENT C + + RUN_TYPE ENERGY + + ELECTRON_CONFIGURATION CORE 2s2 2p2 + CORE [He] + + MAX_ANGULAR_MOMENTUM 1 + + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC + &END METHOD + + &OPTIMIZATION + MAX_ITER 100 + EPS_SCF 1.e-6 + &END + + &POTENTIAL + PSEUDO_TYPE UPF + POTENTIAL_FILE_NAME C.blyp-hgh.UPF + &END POTENTIAL + +&END ATOM diff --git a/tests/ATOM/regtest-pseudo/upf2.inp b/tests/ATOM/regtest-pseudo/upf2.inp new file mode 100644 index 0000000000..ed488b1578 --- /dev/null +++ b/tests/ATOM/regtest-pseudo/upf2.inp @@ -0,0 +1,32 @@ +&GLOBAL + PROGRAM_NAME ATOM +&END GLOBAL +&ATOM + ELEMENT C + + RUN_TYPE ENERGY + + ELECTRON_CONFIGURATION CORE 2s2 2p2 + CORE [He] + + MAX_ANGULAR_MOMENTUM 1 + + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END METHOD + + &OPTIMIZATION + MAX_ITER 100 + EPS_SCF 1.e-6 + &END + + &POTENTIAL + PSEUDO_TYPE UPF + POTENTIAL_FILE_NAME C.pbe-mt_fhi.UPF + &END POTENTIAL + +&END ATOM