From 49c0be44560b59253a4aa94ba0dd51283380d2fc Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 26 Feb 2024 10:36:55 -0800 Subject: [PATCH 1/5] set PYTHONVERSION when undefined --- src/python/GNUmakefile | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/python/GNUmakefile b/src/python/GNUmakefile index 9bcb5a9b42..be7af11fe7 100644 --- a/src/python/GNUmakefile +++ b/src/python/GNUmakefile @@ -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") From dcc4091f66e1989c7e6d1634978074406796c728 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 26 Feb 2024 11:35:01 -0800 Subject: [PATCH 2/5] remove workaround 82545c686279640e61fe70641be7f37d9f07b94e --- travis/nwchem.bashrc | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc index 3f2de7be0e..f12d958e18 100644 --- a/travis/nwchem.bashrc +++ b/travis/nwchem.bashrc @@ -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) From 8c253c5344309fcae32b2f7e9700eb61f59b3c89 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 27 Feb 2024 13:20:01 -0800 Subject: [PATCH 3/5] fix input --- QA/tests/ch3f_notrans_bq/ch3f_notrans_bq.nw | 69 ++++++++++++++++++++- QA/tests/ch3f_trans_bq/ch3f_trans_bq.nw | 69 ++++++++++++++++++++- 2 files changed, 136 insertions(+), 2 deletions(-) diff --git a/QA/tests/ch3f_notrans_bq/ch3f_notrans_bq.nw b/QA/tests/ch3f_notrans_bq/ch3f_notrans_bq.nw index 17b5e20ec8..7ac94055ee 100644 --- a/QA/tests/ch3f_notrans_bq/ch3f_notrans_bq.nw +++ b/QA/tests/ch3f_notrans_bq/ch3f_notrans_bq.nw @@ -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 diff --git a/QA/tests/ch3f_trans_bq/ch3f_trans_bq.nw b/QA/tests/ch3f_trans_bq/ch3f_trans_bq.nw index b262d49ee1..00d211c2d2 100644 --- a/QA/tests/ch3f_trans_bq/ch3f_trans_bq.nw +++ b/QA/tests/ch3f_trans_bq/ch3f_trans_bq.nw @@ -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 From b3c8f8a1efe82d016fa10514d73cc336edb0f3a0 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 27 Feb 2024 16:59:06 -0800 Subject: [PATCH 4/5] typo --- src/util/linux_printaff.c | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/util/linux_printaff.c b/src/util/linux_printaff.c index 69d50de71f..e084969770 100644 --- a/src/util/linux_printaff.c +++ b/src/util/linux_printaff.c @@ -3,7 +3,7 @@ Integer linux_printaff_(){ return (Integer) 0; } -int linux_setffaff_(){ +int linux_unsetaff_(){ return (Integer) 0; } #else From dca25de8f0e874271b2b11060d2a169d0b698410 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 27 Feb 2024 17:00:06 -0800 Subject: [PATCH 5/5] extracted x2czora_atguess() --- src/nwdft/scf_dft/dft_scf.F | 22 +++++----------------- src/nwdft/x2c/x2c_utils.F | 33 +++++++++++++++++++++++++++++++++ 2 files changed, 38 insertions(+), 17 deletions(-) diff --git a/src/nwdft/scf_dft/dft_scf.F b/src/nwdft/scf_dft/dft_scf.F index 034bb5f4bd..fa58048102 100644 --- a/src/nwdft/scf_dft/dft_scf.F +++ b/src/nwdft/scf_dft/dft_scf.F @@ -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() diff --git a/src/nwdft/x2c/x2c_utils.F b/src/nwdft/x2c/x2c_utils.F index 97c9b26142..966bb37648 100644 --- a/src/nwdft/x2c/x2c_utils.F +++ b/src/nwdft/x2c/x2c_utils.F @@ -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