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Merge pull request #953 from edoapra/flaccid-fraction

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python updates
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NWChem: Open Source High-Performance Computational Chemistry 2024-02-28 09:19:00 -08:00 • committed by GitHub
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7 changed files with 179 additions and 22 deletions
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69
QA/tests/ch3f_notrans_bq/ch3f_notrans_bq.nw
View file

@ -24,7 +24,74 @@ dft
end
bq
load bq_charges
1.84775906502257 0.541196100146197 0.541196100146197 2.402225750307932E-003
0.541196100146197 1.84775906502257 0.541196100146197 2.340440231936370E-003
1.15470053837925 1.15470053837925 1.15470053837925 -2.229500828889751E-003
-1.84775906502257 0.541196100146197 0.541196100146197 1.251753089125840E-003
-1.84775906502257 -0.541196100146197 0.541196100146197 1.251752729896357E-003
0.541196100146197 -1.84775906502257 0.541196100146197 2.340440248656548E-003
1.84775906502257 -0.541196100146197 0.541196100146197 2.402232144015150E-003
1.15470053837925 -1.15470053837925 1.15470053837925 -2.229499399085493E-003
0.541196100146197 0.541196100146197 -1.84775906502257 5.691435832485188E-003
0.541196100146197 1.84775906502257 -0.541196100146197 2.407522319053154E-003
1.15470053837925 1.15470053837925 -1.15470053837925 4.098859895536265E-003
-0.541196100146197 0.541196100146197 -1.84775906502257 6.872528263116542E-003
-1.84775906502257 0.541196100146197 -0.541196100146197 4.342143168123500E-003
-0.541196100146197 -0.541196100146197 -1.84775906502257 6.872527593439298E-003
-1.84775906502257 -0.541196100146197 -0.541196100146197 4.342142600524549E-003
0.541196100146197 -0.541196100146197 -1.84775906502257 5.691435494322854E-003
0.541196100146197 -1.84775906502257 -0.541196100146197 2.407521411196576E-003
1.15470053837925 -1.15470053837925 -1.15470053837925 4.098860107325336E-003
0.465428653867602 0.465428653867602 2.97207282235261 -9.546031989698498E-003
1.58907282235182 0.465428653867602 1.84842865386839 -1.042246107387843E-002
0.465428653867602 1.58907282235182 1.84842865386839 -1.066014372638094E-002
0.993042479524280 0.993042479524280 2.37604247952507 -1.153533707161643E-002
-0.465428653867602 0.465428653867602 2.97207282235261 -9.558150002409577E-003
-0.465428653867602 1.58907282235182 1.84842865386839 -1.057860241207540E-002
-1.58907282235182 0.465428653867602 1.84842865386839 -1.095568344503917E-002
-0.993042479524280 0.993042479524280 2.37604247952507 -1.161626614156083E-002
-0.465428653867602 -0.465428653867602 2.97207282235261 -9.558150003666936E-003
-1.58907282235182 -0.465428653867602 1.84842865386839 -1.095568353062446E-002
-0.465428653867602 -1.58907282235182 1.84842865386839 -1.057860250391407E-002
-0.993042479524280 -0.993042479524280 2.37604247952507 -1.161626621910469E-002
0.465428653867602 -0.465428653867602 2.97207282235261 -9.546031938676208E-003
0.465428653867602 -1.58907282235182 1.84842865386839 -1.066014349921333E-002
1.58907282235182 -0.465428653867602 1.84842865386839 -1.042246069009446E-002
0.993042479524280 -0.993042479524280 2.37604247952507 -1.153533680958867E-002
2.22904334821125 0.351777452191907 1.777452191707953E-003 4.284974904853939E-003
1.77855532241689 0.750555322416307 0.400555322416108 1.491749267005234E-003
2.22904334821125 -0.351777452191907 1.777452191707953E-003 4.284976344113607E-003
1.77855532241689 -0.750555322416307 0.400555322416108 1.491760140765194E-003
1.37977745219249 0.351777452191908 -1.55104334821086 3.209514288487084E-003
2.22904334821125 0.351777452191907 -0.701777452192107 4.680138714919202E-003
1.37977745219249 1.20104334821066 -0.701777452192107 1.622423623804581E-003
1.77855532241689 0.750555322416307 -1.10055532241651 4.584825216133325E-003
1.37977745219249 -0.351777452191908 -1.55104334821086 3.209514404546292E-003
1.37977745219249 -1.20104334821066 -0.701777452192107 1.622425573965948E-003
2.22904334821125 -0.351777452191907 -0.701777452192107 4.680139247490079E-003
1.77855532241689 -0.750555322416307 -1.10055532241651 4.584825824007589E-003
-0.162222547808386 2.09104334821117 1.777452191707953E-003 2.614530344880845E-003
-0.865777452192200 2.09104334821117 1.777452191707953E-003 4.493691842964546E-003
-1.71504334821096 1.24177745219241 1.777452191707953E-003 3.405807037640817E-003
-1.26455532241660 1.64055532241681 0.400555322416108 3.799853359020928E-003
-0.162222547808385 1.24177745219241 -1.55104334821086 2.279072849775047E-003
-0.162222547808386 2.09104334821117 -0.701777452192107 4.305354348860498E-003
0.236555322416014 1.64055532241681 -1.10055532241651 1.956928110172396E-003
-0.865777452192201 1.24177745219241 -1.55104334821086 5.274528779024176E-003
-0.865777452192200 2.09104334821117 -0.701777452192107 4.671045598757887E-003
-1.71504334821096 1.24177745219241 -0.701777452192107 4.371801734843838E-003
-1.26455532241660 1.64055532241681 -1.10055532241651 4.942898768175527E-003
-1.71504334821096 -1.24177745219241 1.777452191707953E-003 3.405805847668528E-003
-0.865777452192200 -2.09104334821117 1.777452191707953E-003 4.493690287770890E-003
-1.26455532241660 -1.64055532241681 0.400555322416108 3.799852120341229E-003
-0.162222547808386 -2.09104334821117 1.777452191707953E-003 2.614528748047715E-003
-0.865777452192201 -1.24177745219241 -1.55104334821086 5.274527097879694E-003
-1.71504334821096 -1.24177745219241 -0.701777452192107 4.371800429616148E-003
-0.865777452192200 -2.09104334821117 -0.701777452192107 4.671043749552482E-003
-1.26455532241660 -1.64055532241681 -1.10055532241651 4.942897072592553E-003
-0.162222547808385 -1.24177745219241 -1.55104334821086 2.279069161052804E-003
-0.162222547808386 -2.09104334821117 -0.701777452192107 4.305352500413284E-003
0.236555322416014 -1.64055532241681 -1.10055532241651 1.956924619041098E-003
end
relativistic

69
QA/tests/ch3f_trans_bq/ch3f_trans_bq.nw
View file

@ -24,7 +24,74 @@ dft
end
bq
load bq_charges
2.84775906502314 3.54119610014791 5.54119610014905 2.409541715232177E-003
1.54119610014677 4.84775906502428 5.54119610014905 2.357936588956132E-003
2.15470053837982 4.15470053838096 6.15470053838210 -2.222677086115048E-003
-0.847759065022002 3.54119610014791 5.54119610014905 1.264156578456016E-003
-0.847759065022002 2.45880389985552 5.54119610014905 1.264157318028993E-003
1.54119610014677 1.15224093497914 5.54119610014905 2.357936844587748E-003
2.84775906502314 2.45880389985552 5.54119610014905 2.409544728906696E-003
2.15470053837982 1.84529946162246 6.15470053838210 -2.222676518571642E-003
1.54119610014677 3.54119610014791 3.15224093498028 5.696159465562918E-003
1.54119610014677 4.84775906502428 4.45880389985666 2.414016924653403E-003
2.15470053837982 4.15470053838096 3.84529946162360 4.104687873948283E-003
0.458803899854374 3.54119610014791 3.15224093498028 6.877951634974988E-003
-0.847759065022002 3.54119610014791 4.45880389985666 4.350795513897987E-003
0.458803899854374 2.45880389985551 3.15224093498028 6.877952157877950E-003
-0.847759065022002 2.45880389985552 4.45880389985666 4.350796415852843E-003
1.54119610014677 2.45880389985551 3.15224093498028 5.696159068529854E-003
1.54119610014677 1.15224093497914 4.45880389985666 2.414016158435196E-003
2.15470053837982 1.84529946162246 3.84529946162360 4.104683400807715E-003
1.46542865386817 3.46542865386931 7.97207282235546 -9.580947177468669E-003
2.58907282235239 3.46542865386931 6.84842865387124 -1.043213994335685E-002
1.46542865386817 4.58907282235353 6.84842865387124 -1.067008506158764E-002
1.99304247952485 3.99304247952599 7.37604247952792 -1.155880417552256E-002
0.534571346132969 3.46542865386931 7.97207282235546 -9.593024458698312E-003
0.534571346132969 4.58907282235353 6.84842865387124 -1.058742989201607E-002
-0.589072822351248 3.46542865386931 6.84842865387124 -1.096495093978891E-002
6.957520476290821E-003 3.99304247952599 7.37604247952792 -1.163941922882054E-002
0.534571346132969 2.53457134613411 7.97207282235546 -9.593024332060345E-003
-0.589072822351248 2.53457134613411 6.84842865387124 -1.096495070641879E-002
0.534571346132969 1.41092717764989 6.84842865387124 -1.058742930905373E-002
6.957520476290821E-003 2.00695752047743 7.37604247952792 -1.163941887291981E-002
1.46542865386817 2.53457134613411 7.97207282235546 -9.580947069316184E-003
1.46542865386817 1.41092717764989 6.84842865387124 -1.067008462742926E-002
2.58907282235239 2.53457134613411 6.84842865387124 -1.043213976773929E-002
1.99304247952485 2.00695752047743 7.37604247952792 -1.155880392660084E-002
3.22904334821182 3.35177745219362 5.00177745219456 4.290978035883720E-003
2.77855532241746 3.75055532241802 5.40055532241896 1.494899761378366E-003
3.22904334821182 2.64822254780980 5.00177745219456 4.290978076307125E-003
2.77855532241746 2.24944467758540 5.40055532241896 1.494904962153509E-003
2.37977745219306 3.35177745219362 3.44895665179199 3.211654546676234E-003
3.22904334821182 3.35177745219362 4.29822254781075 4.684723637814719E-003
2.37977745219306 4.20104334821238 4.29822254781075 1.624808994917746E-003
2.77855532241746 3.75055532241802 3.89944467758635 4.589068323141860E-003
2.37977745219306 2.64822254780980 3.44895665179199 3.211652607049959E-003
2.37977745219306 1.79895665179105 4.29822254781075 1.624790957407538E-003
3.22904334821182 2.64822254780980 4.29822254781075 4.684722609617732E-003
2.77855532241746 2.24944467758540 3.89944467758635 4.589064701779141E-003
0.837777452192185 5.09104334821288 5.00177745219456 2.619030553099228E-003
0.134222547808370 5.09104334821288 5.00177745219456 4.500141573271056E-003
-0.715043348210386 4.24177745219413 5.00177745219456 3.411300175276184E-003
-0.264555322416030 4.64055532241853 5.40055532241896 3.808228548934989E-003
0.837777452192185 4.24177745219413 3.44895665179199 2.280570306814806E-003
0.837777452192185 5.09104334821288 4.29822254781075 4.309741591205764E-003
1.23655532241658 4.64055532241853 3.89944467758635 1.958614956973009E-003
0.134222547808370 4.24177745219413 3.44895665179199 5.278408364887415E-003
0.134222547808370 5.09104334821288 4.29822254781075 4.675390643542593E-003
-0.715043348210386 4.24177745219413 4.29822254781075 4.375986720482851E-003
-0.264555322416030 4.64055532241853 3.89944467758635 4.947118016685251E-003
-0.715043348210386 1.75822254780930 5.00177745219456 3.411302533573733E-003
0.134222547808370 0.908956651790540 5.00177745219456 4.500143971475684E-003
-0.264555322416030 1.35944467758490 5.40055532241896 3.808230956659822E-003
0.837777452192185 0.908956651790540 5.00177745219456 2.619032728035417E-003
0.134222547808370 1.75822254780930 3.44895665179199 5.278410123407254E-003
-0.715043348210386 1.75822254780930 4.29822254781075 4.375988851564009E-003
0.134222547808370 0.908956651790540 4.29822254781075 4.675393023897996E-003
-0.264555322416030 1.35944467758490 3.89944467758635 4.947120334453622E-003
0.837777452192185 1.75822254780930 3.44895665179199 2.280573839020017E-003
0.837777452192185 0.908956651790540 4.29822254781075 4.309742946852189E-003
1.23655532241658 1.35944467758490 3.89944467758635 1.958614705954124E-003
end
relativistic

22
src/nwdft/scf_dft/dft_scf.F
View file

@ -690,26 +690,13 @@ c == get info for int2e_ and set sleazy tolerance ==
c
c == force sleazy SCF into "direct" mode ==
call fock_force_direct(rtdb)
c
c -------------------------------------------
c calculate superposition of atomic densities
c if ZORA or X2C functionality is requested
c -------------------------------------------
if ((do_zora .or. do_x2c) .and. .not.x2c_noatm()) then
call ga_zero(g_dens_at(1))
if (ipol.gt.1) call ga_zero(g_dens_at(2))
call guess_dens(rtdb, geom, ao_bas_han, g_dens_at)
call dft_quickguess(ipol,nbf_ao,g_dens_at,oskel,
N ntotel,nclosed,
D .false.)
else if (do_x2c .and. x2c_noatm()) then
call ga_zero(g_dens_at(1))
if (ipol.gt.1) call ga_zero(g_dens_at(2))
end if ! do_zora .or. do_x2c
call x2czora_atguess(rtdb,geom,ao_bas_han,
i ipol, nbf_ao, oskel, ntotel, nclosed,
d do_zora, do_x2c,
g g_dens_at)
c
c == get atomic zora contributions ==
if (.not.rtdb_get(rtdb,'zora',mt_log,1,do_zora)) do_zora = .false.
c
if (do_zora) then
if (me.eq.0) then
@ -880,6 +867,7 @@ c no movecs available, use svecs
endif
if(staticguess) llldb_out=util_statldb(llldb,rtdb)
call dft_guessout(nmo,nbf_ao,g_gmovecs,g_movecs,ipol)
cedo store g_movecs for max_ovl as g_movecs0
if (me.eq.0.and.oprint)
& write(LuOut,'(2x," Time after variat. SCF: ",f8.1)')
& util_wallsec()

33
src/nwdft/x2c/x2c_utils.F
View file

@ -55,3 +55,36 @@ c optionally, g_x2c_c2u is also allocated and kept.
return
end
subroutine x2czora_atguess(rtdb,geom,ao_bas_han,
i ipol, nbf_ao, oskel, ntotel, nclosed,
d do_zora, do_x2c,
g g_dens_at)
implicit none
integer rtdb,geom,ao_bas_han
integer ipol, nbf_ao, oskel, ntotel, nclosed
logical do_zora, do_x2c
integer g_dens_at(*)
c
logical x2c_noatm
external x2c_noatm
c
c -------------------------------------------
c calculate superposition of atomic densities
c if ZORA or X2C functionality is requested
c -------------------------------------------
if ((do_zora .or. do_x2c) .and. .not.x2c_noatm()) then
call ga_zero(g_dens_at(1))
if (ipol.gt.1) call ga_zero(g_dens_at(2))
call guess_dens(rtdb, geom, ao_bas_han, g_dens_at)
call dft_quickguess(ipol,nbf_ao,g_dens_at,oskel,
N ntotel,nclosed,
D .false.)
else if (do_x2c .and. x2c_noatm()) then
call ga_zero(g_dens_at(1))
if (ipol.gt.1) call ga_zero(g_dens_at(2))
end if ! do_zora .or. do_x2c
return
end

4
src/python/GNUmakefile
View file

@ -6,7 +6,9 @@ LIBRARY = libnwpython.a
OBJ = python_input.o task_python.o nwchem_wrap.o nw_inp_from_string.o
ifndef PYTHONVERSION
PYTHONVERSION=$(shell python -V| cut -d ' ' -f 2 |cut -d . -f 1-2)
endif
LIB_INCLUDES = $(shell python$(PYTHONVERSION)-config --includes| sed -e "s/\-iwithsysroot/\-I/g")

2
src/util/linux_printaff.c
View file

@ -3,7 +3,7 @@
Integer linux_printaff_(){
return (Integer) 0;
}
int linux_setffaff_(){
int linux_unsetaff_(){
return (Integer) 0;
}
#else

2
travis/nwchem.bashrc
View file

@ -201,4 +201,4 @@ if [[ "$USE_LIBXC" == "-1" ]]; then
export LIBXC_INCLUDE=/usr/include
fi
export PYTHONVERSION=$(python -V| cut -d ' ' -f 2 |cut -d . -f 1-2)
#export PYTHONVERSION=$(python -V| cut -d ' ' -f 2 |cut -d . -f 1-2)