PTEROSOR/QuAcK
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Merge branch 'master' of github.com:pfloos/QuAcK

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This commit is contained in:
Antoine Marie 2025-03-26 16:19:33 +01:00
commit ae2fd5c9ab
5 changed files with 30 additions and 10 deletions
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14
PyDuck.py
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@ -20,16 +20,16 @@ QuAcK_dir=os.environ.get('QUACK_ROOT','./')
parser = argparse.ArgumentParser(description='This script is the main script of QuAcK, it is used to run the calculation.\n If $QUACK_ROOT is not set, $QUACK_ROOT is replaces by the current directory.')
#Initialize all the options for the script
parser.add_argument('-b', '--basis', type=str, required=True, help='Name of the file containing the basis set in the $QUACK_ROOT/basis/ directory')
parser.add_argument('-b', '--basis', type=str, required=True, help='Name of the file containing the basis set information in the $QUACK_ROOT/basis/ directory')
parser.add_argument('--bohr', default='Angstrom', action='store_const', const='Bohr', help='By default QuAcK assumes that the xyz files are in Angstrom. Add this argument if your xyz file is in Bohr.')
parser.add_argument('-c', '--charge', type=int, default=0, help='Total charge of the molecule. Specify negative charges with "m" instead of the minus sign, for example m1 instead of -1. Default is 0')
parser.add_argument('--cartesian', default=False, action='store_true', help='Add this option if you want to use cartesian basis functions.')
parser.add_argument('--print_2e', default=True, action='store_true', help='If True, print 2e-integrals to disk.')
parser.add_argument('--formatted_2e', default=False, action='store_true', help='Add this option if you want to print formatted 2e-integrals.')
parser.add_argument('--mmap_2e', default=False, action='store_true', help='If True, avoid using DRAM when generating 2e-integrals.')
parser.add_argument('--aosym_2e', default=False, action='store_true', help='If True, use 8-fold symmetry 2e-integrals.')
parser.add_argument('-fc', '--frozen_core', type=bool, default=False, help='Freeze core MOs. Default is false')
parser.add_argument('-m', '--multiplicity', type=int, default=1, help='Spin multiplicity. Default is 1 therefore singlet')
parser.add_argument('--print_2e', default=True, action='store_true', help='If True, print ERIs to disk.')
parser.add_argument('--formatted_2e', default=False, action='store_true', help='Add this option if you want to print formatted ERIs.')
parser.add_argument('--mmap_2e', default=False, action='store_true', help='If True, avoid using DRAM when generating ERIs.')
parser.add_argument('--aosym_2e', default=False, action='store_true', help='If True, use 8-fold symmetry in ERIs.')
parser.add_argument('-fc', '--frozen_core', type=bool, default=False, help='Freeze core orbitals. Default is false')
parser.add_argument('-m', '--multiplicity', type=int, default=1, help='Spin multiplicity. Default is 1 (singlet)')
parser.add_argument('--working_dir', type=str, default=QuAcK_dir, help='Set a working directory to run the calculation.')
parser.add_argument('-x', '--xyz', type=str, required=True, help='Name of the file containing the nuclear coordinates in xyz format in the $QUACK_ROOT/mol/ directory without the .xyz extension')

0
src/Parquet/amarie@HP-EliteBook-830.23187:1742801908
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2
src/QuAcK/QuAcK.f90
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@ -277,7 +277,7 @@ program QuAcK
call UQuAcK(working_dir,doUtest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW, &
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, &
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh,doParquet, &
nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
S,T,V,Hc,X,dipole_int_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,spin_conserved,spin_flip,TDA, &

2
src/QuAcK/RQuAcK.f90
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@ -387,9 +387,9 @@ subroutine RQuAcK(working_dir,use_gpu,dotest,doRHF,doROHF,dostab,dosearch,doMP2,
write(*,*)
end if
! Memory deallocation
deallocate(eHF)
deallocate(cHF)
deallocate(PHF)

22
src/QuAcK/UQuAcK.f90
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@ -1,7 +1,7 @@
subroutine UQuAcK(working_dir,dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW, &
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, &
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh,doParquet, &
nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
S,T,V,Hc,X,dipole_int_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,spin_conserved,spin_flip,TDA, &
@ -28,6 +28,7 @@ subroutine UQuAcK(working_dir,dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dop
logical,intent(in) :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW
logical,intent(in) :: doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp
logical,intent(in) :: doG0T0eh,doevGTeh,doqsGTeh
logical,intent(in) :: doParquet
integer,intent(in) :: nNuc,nBas
integer,intent(in) :: nC(nspin)
@ -90,6 +91,7 @@ subroutine UQuAcK(working_dir,dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dop
double precision :: start_GF ,end_GF ,t_GF
double precision :: start_GW ,end_GW ,t_GW
double precision :: start_GT ,end_GT ,t_GT
double precision :: start_Parquet,end_Parquet ,t_Parquet
double precision :: start_int, end_int, t_int
double precision,allocatable :: cHF(:,:,:),eHF(:,:),PHF(:,:,:),FHF(:,:,:)
@ -367,4 +369,22 @@ subroutine UQuAcK(working_dir,dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dop
end if
!------------------------!
! Parquet module !
!------------------------!
if(doParquet) then
call wall_time(start_Parquet)
! call RParquet(max_it_macro,conv_one_body,max_it_micro,conv_two_body, &
! nOrb,nC,nO,nV,nR,nS, &
! eHF,ERI_MO)
write(*,*) 'Unrestricted version of parquet not yet implemented. Sorry.'
call wall_time(end_Parquet)
t_Parquet = end_Parquet - start_Parquet
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for Parquet module = ', t_Parquet, ' seconds'
write(*,*)
end if
end subroutine