mirror of
https://github.com/pfloos/quack
synced 2024-09-20 16:44:08 +02:00
493 lines
18 KiB
Fortran
493 lines
18 KiB
Fortran
program QuAcK
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implicit none
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include 'parameters.h'
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logical :: unrestricted = .false.
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logical :: doHF,doRHF,doUHF,doROHF,doRMOM,doUMOM
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logical :: dostab
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logical :: doKS
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logical :: doMP,doMP2,doMP3
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logical :: doCC,doCCD,dopCCD,doDCD,doCCSD,doCCSDT
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logical :: dodrCCD,dorCCD,docrCCD,dolCCD
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logical :: doCI,doCIS,doCIS_D,doCID,doCISD,doFCI
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logical :: doRPA,dophRPA,dophRPAx,docrRPA,doppRPA
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logical :: doGF,doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
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logical :: doGW,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW
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logical :: doGT,doG0T0pp,doevGTpp,doqsGTpp
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logical :: doG0T0eh,doevGTeh,doqsGTeh
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integer :: nNuc,nBas
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integer :: nEl(nspin)
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integer :: nC(nspin)
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integer :: nO(nspin)
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integer :: nV(nspin)
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integer :: nR(nspin)
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integer :: nS(nspin)
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double precision :: ENuc,EHF
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double precision,allocatable :: ZNuc(:),rNuc(:,:)
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double precision,allocatable :: cHF(:,:,:),epsHF(:,:),PHF(:,:,:)
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logical :: doACFDT
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logical :: exchange_kernel
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logical :: doXBS
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double precision,allocatable :: S(:,:)
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double precision,allocatable :: T(:,:)
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double precision,allocatable :: V(:,:)
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double precision,allocatable :: Hc(:,:)
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double precision,allocatable :: X(:,:)
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double precision,allocatable :: dipole_int_AO(:,:,:)
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double precision,allocatable :: dipole_int_MO(:,:,:)
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double precision,allocatable :: dipole_int_aa(:,:,:)
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double precision,allocatable :: dipole_int_bb(:,:,:)
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double precision,allocatable :: F_AO(:,:,:)
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double precision,allocatable :: F_MO(:,:,:)
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double precision,allocatable :: ERI_AO(:,:,:,:)
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double precision,allocatable :: ERI_MO(:,:,:,:)
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integer :: ixyz
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double precision,allocatable :: ERI_MO_aaaa(:,:,:,:)
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double precision,allocatable :: ERI_MO_aabb(:,:,:,:)
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double precision,allocatable :: ERI_MO_bbbb(:,:,:,:)
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double precision :: start_QuAcK ,end_QuAcK ,t_QuAcK
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double precision :: start_int ,end_int ,t_int
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double precision :: start_HF ,end_HF ,t_HF
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double precision :: start_stab ,end_stab ,t_stab
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double precision :: start_KS ,end_KS ,t_KS
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double precision :: start_AOtoMO ,end_AOtoMO ,t_AOtoMO
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double precision :: start_MP ,end_MP ,t_MP
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double precision :: start_CC ,end_CC ,t_CC
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double precision :: start_CI ,end_CI ,t_CI
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double precision :: start_RPA ,end_RPA ,t_RPA
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double precision :: start_GF ,end_GF ,t_GF
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double precision :: start_GW ,end_GW ,t_GW
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double precision :: start_GT ,end_GT ,t_GT
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integer :: maxSCF_HF,max_diis_HF
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double precision :: thresh_HF,level_shift
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logical :: DIIS_HF,guess_type,ortho_type,mix
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logical :: reg_MP
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integer :: maxSCF_CC,max_diis_CC
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double precision :: thresh_CC
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logical :: DIIS_CC
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logical :: singlet
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logical :: triplet
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logical :: spin_conserved
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logical :: spin_flip
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logical :: TDA
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integer :: maxSCF_GF,max_diis_GF,renorm_GF
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double precision :: thresh_GF
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logical :: DIIS_GF,lin_GF,reg_GF
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double precision :: eta_GF
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integer :: maxSCF_GW,max_diis_GW
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double precision :: thresh_GW
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logical :: DIIS_GW,TDA_W,lin_GW,reg_GW
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double precision :: eta_GW
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integer :: maxSCF_GT,max_diis_GT
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double precision :: thresh_GT
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logical :: DIIS_GT,TDA_T,lin_GT,reg_GT
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double precision :: eta_GT
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logical :: dophBSE,dophBSE2,doppBSE,dBSE,dTDA
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!-------------!
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! Hello World !
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!-------------!
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write(*,*)
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write(*,*) '******************************************************************************************'
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write(*,*) '* QuAcK QuAcK QuAcK *'
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write(*,*) '* __ __ __ __ __ __ __ __ __ *'
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write(*,*) '* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *'
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write(*,*) '* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *'
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write(*,*) '*|--------------------------------------------------------------------------------------|*'
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write(*,*) '******************************************************************************************'
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write(*,*)
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!-----------------------!
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! Starting QuAcK timing !
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!-----------------------!
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call wall_time(start_QuAcK)
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!------------------!
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! Method selection !
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!------------------!
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call read_methods(doRHF,doUHF,doROHF,doRMOM,doUMOM,doKS, &
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doMP2,doMP3, &
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doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
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dodrCCD,dorCCD,docrCCD,dolCCD, &
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doCIS,doCIS_D,doCID,doCISD,doFCI, &
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dophRPA,dophRPAx,docrRPA,doppRPA, &
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doG0F2,doevGF2,doqsGF2, &
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doG0F3,doevGF3, &
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doG0W0,doevGW,doqsGW,doSRGqsGW, &
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doufG0W0,doufGW, &
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doG0T0pp,doevGTpp,doqsGTpp, &
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doG0T0eh,doevGTeh,doqsGTeh)
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!--------------------------!
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! Read options for methods !
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!--------------------------!
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call read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho_type,mix,level_shift,dostab, &
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reg_MP, &
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maxSCF_CC,thresh_CC,DIIS_CC,max_diis_CC, &
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TDA,singlet,triplet,spin_conserved,spin_flip, &
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maxSCF_GF,thresh_GF,DIIS_GF,max_diis_GF,lin_GF,eta_GF,renorm_GF,reg_GF, &
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maxSCF_GW,thresh_GW,DIIS_GW,max_diis_GW,lin_GW,eta_GW,reg_GW,TDA_W, &
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maxSCF_GT,thresh_GT,DIIS_GT,max_diis_GT,lin_GT,eta_GT,reg_GT,TDA_T, &
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doACFDT,exchange_kernel,doXBS, &
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dophBSE,dophBSE2,doppBSE,dBSE,dTDA)
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!------------------------------------------------!
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! Read input information !
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!------------------------------------------------!
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! nC = number of core orbitals !
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! nO = number of occupied orbitals !
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! nV = number of virtual orbitals (see below) !
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! nR = number of Rydberg orbitals !
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! nBas = number of basis functions (see below) !
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! = nO + nV !
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! nS = number of single excitation !
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! = nO*nV !
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!------------------------------------------------!
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call read_molecule(nNuc,nEl,nO,nC,nR)
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allocate(ZNuc(nNuc),rNuc(nNuc,ncart))
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! Read geometry
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call read_geometry(nNuc,ZNuc,rNuc,ENuc)
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!---------------------------------------!
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! Read basis set information from PySCF !
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!---------------------------------------!
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call read_basis_pyscf (nBas,nO,nV)
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nS(:) = (nO(:) - nC(:))*(nV(:) - nR(:))
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!--------------------------------------!
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! Read one- and two-electron integrals !
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!--------------------------------------!
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! Memory allocation for one- and two-electron integrals
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allocate(cHF(nBas,nBas,nspin),epsHF(nBas,nspin),PHF(nBas,nBas,nspin),S(nBas,nBas),T(nBas,nBas), &
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V(nBas,nBas),Hc(nBas,nBas),X(nBas,nBas),ERI_AO(nBas,nBas,nBas,nBas),dipole_int_AO(nBas,nBas,ncart), &
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dipole_int_MO(nBas,nBas,ncart),F_AO(nBas,nBas,nspin))
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! Read integrals
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call wall_time(start_int)
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call read_integrals(nBas,S,T,V,Hc,ERI_AO)
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call read_dipole_integrals(nBas,dipole_int_AO)
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call wall_time(end_int)
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t_int = end_int - start_int
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write(*,*)
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for reading integrals = ',t_int,' seconds'
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write(*,*)
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! Compute orthogonalization matrix
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call orthogonalization_matrix(ortho_type,nBas,S,X)
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!---------------------!
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! Hartree-Fock module !
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!---------------------!
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doHF = doRHF .or. doUHF .or. doROHF .or. doRMOM .or. doUMOM
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if(doHF) then
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call wall_time(start_HF)
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call HF(doRHF,doUHF,doROHF,doRMOM,doUMOM,unrestricted,maxSCF_HF,thresh_HF,max_diis_HF, &
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guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T,V,Hc,F_AO,ERI_AO, &
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dipole_int_AO,X,EHF,epsHF,cHF,PHF)
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call wall_time(end_HF)
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t_HF = end_HF - start_HF
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for HF = ',t_HF,' seconds'
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write(*,*)
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end if
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!------------------!
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! Kohn-Sham module !
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!------------------!
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if(doKS) then
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! Switch on the unrestricted flag
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unrestricted = .true.
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call wall_time(start_KS)
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write(*,*)
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write(*,*) 'KS module has been disabled for now! Sorry.'
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write(*,*)
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! call eDFT(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC, &
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! nO,nV,nR,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
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! max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI_AO,dipole_int_AO,EHF,epsHF,cHF,PHF,Vxc)
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call wall_time(end_KS)
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t_KS = end_KS - start_KS
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for KS = ',t_KS,' seconds'
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write(*,*)
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end if
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!----------------------------------!
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! AO to MO integral transformation !
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!----------------------------------!
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call wall_time(start_AOtoMO)
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write(*,*)
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write(*,*) 'AO to MO transformation... Please be patient'
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write(*,*)
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if(unrestricted) then
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! Read and transform dipole-related integrals
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allocate(dipole_int_aa(nBas,nBas,ncart),dipole_int_bb(nBas,nBas,ncart))
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dipole_int_aa(:,:,:) = dipole_int_AO(:,:,:)
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dipole_int_bb(:,:,:) = dipole_int_AO(:,:,:)
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do ixyz=1,ncart
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call AOtoMO_transform(nBas,cHF(:,:,1),dipole_int_aa(:,:,ixyz))
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call AOtoMO_transform(nBas,cHF(:,:,2),dipole_int_bb(:,:,ixyz))
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end do
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! Memory allocation
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allocate(ERI_MO_aaaa(nBas,nBas,nBas,nBas),ERI_MO_aabb(nBas,nBas,nBas,nBas),ERI_MO_bbbb(nBas,nBas,nBas,nBas))
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! 4-index transform for (aa|aa) block
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call AOtoMO_integral_transform(1,1,1,1,nBas,cHF,ERI_AO,ERI_MO_aaaa)
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! 4-index transform for (aa|bb) block
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call AOtoMO_integral_transform(1,1,2,2,nBas,cHF,ERI_AO,ERI_MO_aabb)
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! 4-index transform for (bb|bb) block
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call AOtoMO_integral_transform(2,2,2,2,nBas,cHF,ERI_AO,ERI_MO_bbbb)
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else
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! Memory allocation
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allocate(ERI_MO(nBas,nBas,nBas,nBas),F_MO(nBas,nBas,nspin))
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! Read and transform dipole-related integrals
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dipole_int_MO(:,:,:) = dipole_int_AO(:,:,:)
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do ixyz=1,ncart
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call AOtoMO_transform(nBas,cHF,dipole_int_MO(:,:,ixyz))
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end do
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! 4-index transform
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call AOtoMO_integral_transform(1,1,1,1,nBas,cHF,ERI_AO,ERI_MO)
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F_MO(:,:,1) = F_AO(:,:,1)
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call AOtoMO_transform(nBas,cHF,F_MO)
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end if
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call wall_time(end_AOtoMO)
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t_AOtoMO = end_AOtoMO - start_AOtoMO
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for AO to MO transformation = ',t_AOtoMO,' seconds'
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write(*,*)
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!-----------------------------------!
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! Stability analysis of HF solution !
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!-----------------------------------!
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if(dostab) then
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call wall_time(start_stab)
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if(unrestricted) then
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call UHF_stability(nBas,nC,nO,nV,nR,nS,epsHF,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb)
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else
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call RHF_stability(nBas,nC,nO,nV,nR,nS,epsHF,ERI_MO)
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end if
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call wall_time(end_stab)
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t_stab = end_stab - start_stab
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for stability analysis = ',t_stab,' seconds'
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write(*,*)
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end if
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!-----------------------!
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! Moller-Plesset module !
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!-----------------------!
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doMP = doMP2 .or. doMP3
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if(doMP) then
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call wall_time(start_MP)
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call MP(doMP2,doMP3,unrestricted,reg_MP,nBas,nC,nO,nV,nR,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ENuc,EHF,epsHF)
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call wall_time(end_MP)
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t_MP = end_MP - start_MP
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MP = ',t_MP,' seconds'
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write(*,*)
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end if
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!------------------------!
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! Coupled-cluster module !
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!------------------------!
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doCC = doCCD .or. dopCCD .or. doDCD .or. doCCSD .or. doCCSDT .or. &
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dodrCCD .or. dorCCD .or. docrCCD .or. dolCCD
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if(doCC) then
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call wall_time(start_CC)
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call CC(doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,dolCCD, &
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maxSCF_CC,thresh_CC,max_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
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call wall_time(end_CC)
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t_CC = end_CC - start_CC
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CC = ',t_CC,' seconds'
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write(*,*)
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end if
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!----------------------------------!
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! Configuration interaction module !
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!----------------------------------!
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doCI = doCIS .or. doCID .or. doCISD .or. doFCI
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if(doCI) then
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call wall_time(start_CI)
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call CI(doCIS,doCIS_D,doCID,doCISD,doFCI,unrestricted,singlet,triplet,spin_conserved,spin_flip, &
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nBas,nC,nO,nV,nR,nS,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_MO,dipole_int_aa,dipole_int_bb, &
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epsHF,EHF,cHF,S,F_MO)
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call wall_time(end_CI)
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t_CI = end_CI - start_CI
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CI = ',t_CI,' seconds'
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write(*,*)
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end if
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!-----------------------------------!
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! Random-phase approximation module !
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!-----------------------------------!
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doRPA = dophRPA .or. dophRPAx .or. docrRPA .or. doppRPA
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if(doRPA) then
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call wall_time(start_RPA)
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call RPA(dophRPA,dophRPAx,docrRPA,doppRPA,unrestricted, &
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TDA,doACFDT,exchange_kernel,singlet,triplet,spin_conserved,spin_flip, &
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nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
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dipole_int_MO,dipole_int_aa,dipole_int_bb,epsHF,cHF,S)
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call wall_time(end_RPA)
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t_RPA = end_RPA - start_RPA
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for RPA = ',t_RPA,' seconds'
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write(*,*)
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end if
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!-------------------------!
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! Green's function module !
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!-------------------------!
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doGF = doG0F2 .or. doevGF2 .or. doqsGF2 .or. doG0F3 .or. doevGF3
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if(doGF) then
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call wall_time(start_GF)
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call GF(doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,unrestricted,renorm_GF,maxSCF_GF,thresh_GF,max_diis_GF, &
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dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip,lin_GF,eta_GF,reg_GF, &
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nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
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dipole_int_AO,dipole_int_MO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
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call wall_time(end_GF)
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t_GF = end_GF - start_GF
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF2 = ',t_GF,' seconds'
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write(*,*)
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|
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end if
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!-----------!
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! GW module !
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!-----------!
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|
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doGW = doG0W0 .or. doevGW .or. doqsGW .or. doufG0W0 .or. doufGW .or. doSRGqsGW
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if(doGW) then
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|
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call wall_time(start_GW)
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call GW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,unrestricted,maxSCF_GW,thresh_GW,max_diis_GW,doACFDT, &
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|
exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip, &
|
|
lin_GW,eta_GW,reg_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
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|
ERI_AO,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO,dipole_int_MO,dipole_int_aa,dipole_int_bb, &
|
|
PHF,cHF,epsHF)
|
|
call wall_time(end_GW)
|
|
|
|
t_GW = end_GW - start_GW
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|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GW = ',t_GW,' seconds'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
!-----------------!
|
|
! T-matrix module !
|
|
!-----------------!
|
|
|
|
doGT = doG0T0pp .or. doevGTpp .or. doqsGTpp .or. doG0T0eh .or. doevGTeh .or. doqsGTeh
|
|
|
|
if(doGT) then
|
|
|
|
call wall_time(start_GT)
|
|
call GT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,unrestricted,maxSCF_GT,thresh_GT,max_diis_GT,doACFDT, &
|
|
exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip, &
|
|
lin_GT,eta_GT,reg_GT,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
|
|
ERI_AO,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO,dipole_int_MO,dipole_int_aa,dipole_int_bb, &
|
|
PHF,cHF,epsHF)
|
|
call wall_time(end_GT)
|
|
|
|
t_GT = end_GT - start_GT
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GT = ',t_GT,' seconds'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
!--------------!
|
|
! End of QuAcK !
|
|
!--------------!
|
|
|
|
call wall_time(end_QuAcK)
|
|
|
|
t_QuAcK = end_QuAcK - start_QuAcK
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for QuAcK = ',t_QuAcK,' seconds'
|
|
write(*,*)
|
|
|
|
end program
|