2019-03-19 10:13:33 +01:00
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program QuAcK
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implicit none
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include 'parameters.h'
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2020-09-22 15:32:26 +02:00
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logical :: unrestricted = .false.
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2023-07-17 13:35:24 +02:00
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logical :: doHF,doRHF,doUHF,doRMOM,doUMOM
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2021-03-03 11:37:46 +01:00
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logical :: dostab
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2020-10-13 13:44:24 +02:00
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logical :: doKS
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2023-07-17 14:21:39 +02:00
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logical :: doMP,doMP2,doMP3
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2023-07-22 22:19:46 +02:00
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logical :: doCC,doCCD,dopCCD,doDCD,doCCSD,doCCSDT
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2021-11-10 14:47:26 +01:00
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logical :: do_drCCD,do_rCCD,do_crCCD,do_lCCD
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2023-07-23 10:29:24 +02:00
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logical :: doCI,doCIS,doCIS_D,doCID,doCISD,doFCI
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2023-07-12 23:16:37 +02:00
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logical :: dophRPA,dophRPAx,docrRPA,doppRPA
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2021-03-05 22:34:48 +01:00
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logical :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
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2022-11-29 12:11:09 +01:00
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logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW
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2023-07-03 23:15:07 +02:00
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logical :: doG0T0pp,doevGTpp,doqsGTpp
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logical :: doG0T0eh,doevGTeh,doqsGTeh
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2019-07-09 23:09:32 +02:00
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2023-07-17 13:51:52 +02:00
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integer :: nNuc,nBas
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2020-09-21 16:54:38 +02:00
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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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2019-10-18 23:16:37 +02:00
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integer :: nS(nspin)
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2023-07-17 13:51:52 +02:00
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double precision :: ENuc,EHF
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2019-03-19 10:13:33 +01:00
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double precision,allocatable :: ZNuc(:),rNuc(:,:)
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2023-07-17 13:51:52 +02:00
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double precision,allocatable :: cHF(:,:,:),epsHF(:,:),PHF(:,:,:)
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2020-01-14 21:27:34 +01:00
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logical :: doACFDT
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2020-01-16 21:39:00 +01:00
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logical :: exchange_kernel
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2020-01-14 21:27:34 +01:00
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logical :: doXBS
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2020-09-28 21:25:25 +02:00
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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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2020-10-21 12:58:37 +02:00
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double precision,allocatable :: dipole_int_AO(:,:,:)
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double precision,allocatable :: dipole_int_MO(:,:,:)
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2020-09-28 22:58:58 +02:00
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double precision,allocatable :: dipole_int_aa(:,:,:)
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double precision,allocatable :: dipole_int_bb(:,:,:)
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2022-01-04 11:39:33 +01:00
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double precision,allocatable :: F_AO(:,:)
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double precision,allocatable :: F_MO(:,:)
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2020-04-16 17:02:01 +02:00
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double precision,allocatable :: ERI_AO(:,:,:,:)
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double precision,allocatable :: ERI_MO(:,:,:,:)
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2020-09-28 21:25:25 +02:00
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integer :: ixyz
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2020-09-22 23:08:47 +02:00
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integer :: bra1,bra2
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integer :: ket1,ket2
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2020-09-22 22:13:51 +02:00
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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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2019-03-19 10:13:33 +01:00
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2019-04-24 18:00:54 +02:00
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double precision :: start_QuAcK ,end_QuAcK ,t_QuAcK
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2019-05-07 22:55:36 +02:00
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double precision :: start_int ,end_int ,t_int
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2019-03-19 10:13:33 +01:00
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double precision :: start_HF ,end_HF ,t_HF
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2021-03-03 11:37:46 +01:00
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double precision :: start_stab ,end_stab ,t_stab
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2020-10-13 13:44:24 +02:00
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double precision :: start_KS ,end_KS ,t_KS
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2019-05-07 22:55:36 +02:00
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double precision :: start_AOtoMO ,end_AOtoMO ,t_AOtoMO
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2023-07-04 09:27:35 +02:00
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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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2020-01-13 23:08:03 +01:00
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double precision :: start_RPA ,end_RPA ,t_RPA
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2023-07-04 09:27:35 +02:00
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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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double precision :: start_MP ,end_MP ,t_MP
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2019-03-19 10:13:33 +01:00
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integer :: maxSCF_HF,n_diis_HF
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2022-02-03 10:05:58 +01:00
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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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2019-03-19 10:13:33 +01:00
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2022-11-30 17:18:51 +01:00
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logical :: regMP
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2019-03-19 10:13:33 +01:00
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integer :: maxSCF_CC,n_diis_CC
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double precision :: thresh_CC
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logical :: DIIS_CC
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2020-09-22 23:08:47 +02:00
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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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2020-06-15 23:04:07 +02:00
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logical :: TDA
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2019-03-19 10:13:33 +01:00
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2020-03-19 10:33:56 +01:00
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integer :: maxSCF_GF,n_diis_GF,renormGF
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2019-03-19 10:13:33 +01:00
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double precision :: thresh_GF
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2021-12-17 11:41:40 +01:00
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logical :: DIIS_GF,linGF,regGF
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2020-06-03 12:06:16 +02:00
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double precision :: eta_GF
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2019-03-19 10:13:33 +01:00
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integer :: maxSCF_GW,n_diis_GW
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double precision :: thresh_GW
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2023-07-21 22:54:53 +02:00
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logical :: DIIS_GW,TDA_W,linGW,regGW
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2020-06-03 12:06:16 +02:00
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double precision :: eta_GW
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2019-03-19 10:13:33 +01:00
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2021-12-17 11:41:40 +01:00
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integer :: maxSCF_GT,n_diis_GT
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double precision :: thresh_GT
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logical :: DIIS_GT,TDA_T,linGT,regGT
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double precision :: eta_GT
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2023-07-21 10:21:54 +02:00
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logical :: dophBSE,dophBSE2,doppBSE,dBSE,dTDA
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2023-07-12 23:16:37 +02:00
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2020-06-14 21:20:01 +02:00
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2019-03-19 10:13:33 +01:00
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! Hello World
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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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2019-05-07 22:55:36 +02:00
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! Spherium calculation?
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2023-03-14 14:11:01 +01:00
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call wall_time(start_QuAcK)
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2019-04-24 18:00:54 +02:00
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2019-03-19 10:13:33 +01:00
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! Which calculations do you want to do?
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2023-07-17 13:35:24 +02:00
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call read_methods(doRHF,doUHF,doRMOM,doUMOM,doKS, &
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2022-12-01 09:42:23 +01:00
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doMP2,doMP3, &
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2021-11-10 14:47:26 +01:00
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doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
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do_drCCD,do_rCCD,do_crCCD,do_lCCD, &
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doCIS,doCIS_D,doCID,doCISD,doFCI, &
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2023-07-12 23:16:37 +02:00
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dophRPA,dophRPAx,docrRPA,doppRPA, &
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2021-11-10 14:47:26 +01:00
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doG0F2,doevGF2,doqsGF2, &
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doG0F3,doevGF3, &
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2022-11-29 12:11:09 +01:00
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doG0W0,doevGW,doqsGW,doSRGqsGW, &
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2021-11-10 14:47:26 +01:00
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doufG0W0,doufGW, &
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2023-07-03 23:15:07 +02:00
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doG0T0pp,doevGTpp,doqsGTpp, &
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doG0T0eh,doevGTeh,doqsGTeh)
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2019-03-19 10:13:33 +01:00
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! Read options for methods
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2022-02-02 15:06:51 +01:00
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call read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type,mix,level_shift,dostab, &
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2022-11-30 17:18:51 +01:00
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regMP, &
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2022-02-02 15:06:51 +01:00
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maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
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TDA,singlet,triplet,spin_conserved,spin_flip, &
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maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF,regGF, &
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2023-07-21 22:54:53 +02:00
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maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW,TDA_W, &
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2022-02-02 15:06:51 +01:00
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maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, &
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doACFDT,exchange_kernel,doXBS, &
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2023-07-21 10:45:10 +02:00
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dophBSE,dophBSE2,doppBSE,dBSE,dTDA)
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2019-03-19 10:13:33 +01:00
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!------------------------------------------------------------------------
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! Read input information
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!------------------------------------------------------------------------
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! Read number of atoms, number of electrons of the system
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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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2023-07-17 13:35:24 +02:00
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call read_molecule(nNuc,nEl,nO,nC,nR)
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2020-03-14 23:00:44 +01:00
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allocate(ZNuc(nNuc),rNuc(nNuc,ncart))
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2019-03-19 10:13:33 +01:00
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! Read geometry
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call read_geometry(nNuc,ZNuc,rNuc,ENuc)
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2023-07-03 14:33:48 +02:00
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! allocate(CenterShell(maxShell,ncart),TotAngMomShell(maxShell),KShell(maxShell),DShell(maxShell,maxK), &
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! ExpShell(maxShell,maxK),max_ang_mom(nNuc),min_exponent(nNuc,maxL+1),max_exponent(nNuc))
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2020-03-25 09:48:58 +01:00
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2019-03-19 10:13:33 +01:00
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!------------------------------------------------------------------------
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2023-07-03 14:33:48 +02:00
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! Read basis set information from PySCF
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2019-03-19 10:13:33 +01:00
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!------------------------------------------------------------------------
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2023-07-03 14:33:48 +02:00
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call read_basis_pyscf (nBas,nO,nV)
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2020-01-22 09:20:18 +01:00
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nS(:) = (nO(:) - nC(:))*(nV(:) - nR(:))
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2019-03-19 10:13:33 +01:00
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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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2023-07-17 13:51:52 +02:00
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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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2023-07-17 13:35:24 +02:00
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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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2023-07-22 21:40:19 +02:00
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dipole_int_MO(nBas,nBas,ncart),F_AO(nBas,nBas))
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2019-03-19 10:13:33 +01:00
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! Read integrals
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2023-03-14 14:11:01 +01:00
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call wall_time(start_int)
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2019-05-07 22:55:36 +02:00
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2023-07-17 13:35:24 +02:00
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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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2019-05-07 22:55:36 +02:00
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2023-03-14 14:11:01 +01:00
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call wall_time(end_int)
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2019-05-07 22:55:36 +02:00
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t_int = end_int - start_int
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write(*,*)
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2023-03-14 14:11:01 +01:00
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for reading integrals = ',t_int,' seconds'
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2019-05-07 22:55:36 +02:00
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write(*,*)
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2019-03-19 10:13:33 +01:00
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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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2023-07-17 13:35:24 +02:00
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! Hartree-Fock module
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2019-03-19 10:13:33 +01:00
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!------------------------------------------------------------------------
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2023-07-17 13:35:24 +02:00
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doHF = doRHF .or. doUHF .or. doRMOM .or. doUMOM
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2019-03-19 10:13:33 +01:00
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2023-07-17 13:35:24 +02:00
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if(doHF) then
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2020-10-08 17:19:48 +02:00
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2023-03-14 14:11:01 +01:00
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call wall_time(start_HF)
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2023-07-17 13:35:24 +02:00
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call HF(doRHF,doUHF,doRMOM,doUMOM,unrestricted,maxSCF_HF,thresh_HF,n_diis_HF, &
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guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T,V,Hc,F_AO, &
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2023-07-22 21:40:19 +02:00
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ERI_AO,dipole_int_AO,X,EHF,epsHF,cHF,PHF)
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2023-03-14 14:11:01 +01:00
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call wall_time(end_HF)
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2019-03-19 10:13:33 +01:00
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t_HF = end_HF - start_HF
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2023-07-17 13:35:24 +02:00
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for HF = ',t_HF,' seconds'
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2019-03-19 10:13:33 +01:00
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write(*,*)
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2019-07-09 23:09:32 +02:00
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end if
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2019-03-19 10:13:33 +01:00
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!------------------------------------------------------------------------
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2023-07-17 14:21:39 +02:00
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! Kohn-Sham module
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2020-10-13 13:44:24 +02:00
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!------------------------------------------------------------------------
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if(doKS) then
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2021-02-15 17:27:06 +01:00
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! Switch on the unrestricted flag
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unrestricted = .true.
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2020-10-13 13:44:24 +02:00
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call cpu_time(start_KS)
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2023-07-23 10:29:24 +02:00
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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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2023-07-03 14:33:48 +02:00
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! call eDFT(maxSCF_HF,thresh_HF,n_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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2023-07-17 13:51:52 +02:00
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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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2020-10-13 13:44:24 +02:00
|
|
|
call cpu_time(end_KS)
|
|
|
|
|
|
|
|
t_KS = end_KS - start_KS
|
|
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for KS = ',t_KS,' seconds'
|
|
|
|
write(*,*)
|
|
|
|
|
|
|
|
end if
|
|
|
|
|
2019-03-19 10:13:33 +01:00
|
|
|
!------------------------------------------------------------------------
|
|
|
|
! AO to MO integral transform for post-HF methods
|
|
|
|
!------------------------------------------------------------------------
|
|
|
|
|
2023-03-14 14:11:01 +01:00
|
|
|
call wall_time(start_AOtoMO)
|
2019-05-07 22:55:36 +02:00
|
|
|
|
2020-03-12 15:04:16 +01:00
|
|
|
write(*,*)
|
|
|
|
write(*,*) 'AO to MO transformation... Please be patient'
|
|
|
|
write(*,*)
|
|
|
|
|
2023-07-17 13:35:24 +02:00
|
|
|
if(unrestricted) then
|
2019-05-07 22:55:36 +02:00
|
|
|
|
2023-07-17 13:35:24 +02:00
|
|
|
! Read and transform dipole-related integrals
|
|
|
|
|
|
|
|
allocate(dipole_int_aa(nBas,nBas,ncart),dipole_int_bb(nBas,nBas,ncart))
|
|
|
|
dipole_int_aa(:,:,:) = dipole_int_AO(:,:,:)
|
|
|
|
dipole_int_bb(:,:,:) = dipole_int_AO(:,:,:)
|
|
|
|
do ixyz=1,ncart
|
|
|
|
call AOtoMO_transform(nBas,cHF(:,:,1),dipole_int_aa(:,:,ixyz))
|
|
|
|
call AOtoMO_transform(nBas,cHF(:,:,2),dipole_int_bb(:,:,ixyz))
|
|
|
|
end do
|
|
|
|
|
|
|
|
! Memory allocation
|
|
|
|
|
|
|
|
allocate(ERI_MO_aaaa(nBas,nBas,nBas,nBas),ERI_MO_aabb(nBas,nBas,nBas,nBas),ERI_MO_bbbb(nBas,nBas,nBas,nBas))
|
|
|
|
|
|
|
|
! 4-index transform for (aa|aa) block
|
|
|
|
|
|
|
|
bra1 = 1
|
|
|
|
bra2 = 1
|
|
|
|
ket1 = 1
|
|
|
|
ket2 = 1
|
|
|
|
call AOtoMO_integral_transform(bra1,bra2,ket1,ket2,nBas,cHF,ERI_AO,ERI_MO_aaaa)
|
2020-09-28 21:25:25 +02:00
|
|
|
|
2023-07-17 13:35:24 +02:00
|
|
|
! 4-index transform for (aa|bb) block
|
|
|
|
|
|
|
|
bra1 = 1
|
|
|
|
bra2 = 1
|
|
|
|
ket1 = 2
|
|
|
|
ket2 = 2
|
|
|
|
call AOtoMO_integral_transform(bra1,bra2,ket1,ket2,nBas,cHF,ERI_AO,ERI_MO_aabb)
|
|
|
|
|
|
|
|
! 4-index transform for (bb|bb) block
|
|
|
|
|
|
|
|
bra1 = 2
|
|
|
|
bra2 = 2
|
|
|
|
ket1 = 2
|
|
|
|
ket2 = 2
|
|
|
|
call AOtoMO_integral_transform(bra1,bra2,ket1,ket2,nBas,cHF,ERI_AO,ERI_MO_bbbb)
|
2020-09-22 23:08:47 +02:00
|
|
|
|
2023-07-17 13:35:24 +02:00
|
|
|
else
|
2020-09-18 13:52:35 +02:00
|
|
|
|
2023-07-17 13:35:24 +02:00
|
|
|
! Memory allocation
|
|
|
|
|
|
|
|
allocate(ERI_MO(nBas,nBas,nBas,nBas))
|
|
|
|
allocate(F_MO(nBas,nBas))
|
2022-01-07 09:56:30 +01:00
|
|
|
|
2023-07-17 13:35:24 +02:00
|
|
|
! Read and transform dipole-related integrals
|
|
|
|
|
|
|
|
dipole_int_MO(:,:,:) = dipole_int_AO(:,:,:)
|
|
|
|
do ixyz=1,ncart
|
|
|
|
call AOtoMO_transform(nBas,cHF,dipole_int_MO(:,:,ixyz))
|
|
|
|
end do
|
|
|
|
|
|
|
|
! 4-index transform
|
|
|
|
|
|
|
|
bra1 = 1
|
|
|
|
bra2 = 1
|
|
|
|
ket1 = 1
|
|
|
|
ket2 = 1
|
|
|
|
call AOtoMO_integral_transform(bra1,bra2,ket1,ket2,nBas,cHF,ERI_AO,ERI_MO)
|
|
|
|
|
|
|
|
F_MO(:,:) = F_AO(:,:)
|
|
|
|
call AOtoMO_transform(nBas,cHF,F_MO)
|
2019-05-07 22:55:36 +02:00
|
|
|
|
|
|
|
end if
|
|
|
|
|
2023-03-14 14:11:01 +01:00
|
|
|
call wall_time(end_AOtoMO)
|
2019-05-07 22:55:36 +02:00
|
|
|
|
|
|
|
t_AOtoMO = end_AOtoMO - start_AOtoMO
|
2023-03-14 14:11:01 +01:00
|
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for AO to MO transformation = ',t_AOtoMO,' seconds'
|
2019-05-07 22:55:36 +02:00
|
|
|
write(*,*)
|
2019-03-19 10:13:33 +01:00
|
|
|
|
2021-03-03 11:37:46 +01:00
|
|
|
!------------------------------------------------------------------------
|
|
|
|
! Stability analysis of HF solution
|
|
|
|
!------------------------------------------------------------------------
|
|
|
|
|
|
|
|
if(dostab) then
|
|
|
|
|
|
|
|
call cpu_time(start_stab)
|
|
|
|
|
|
|
|
if(unrestricted) then
|
|
|
|
|
2023-07-17 13:51:52 +02:00
|
|
|
call UHF_stability(nBas,nC,nO,nV,nR,nS,epsHF,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb)
|
2021-03-03 11:37:46 +01:00
|
|
|
|
|
|
|
else
|
|
|
|
|
2023-07-17 13:51:52 +02:00
|
|
|
call RHF_stability(nBas,nC,nO,nV,nR,nS,epsHF,ERI_MO)
|
2021-03-03 11:37:46 +01:00
|
|
|
|
|
|
|
end if
|
|
|
|
|
|
|
|
call cpu_time(end_stab)
|
|
|
|
|
|
|
|
t_stab = end_stab - start_stab
|
|
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for stability analysis = ',t_stab,' seconds'
|
|
|
|
write(*,*)
|
|
|
|
|
|
|
|
end if
|
|
|
|
|
2019-03-19 10:13:33 +01:00
|
|
|
!------------------------------------------------------------------------
|
2023-07-17 14:21:39 +02:00
|
|
|
! Moller-Plesset module
|
2019-03-19 10:13:33 +01:00
|
|
|
!------------------------------------------------------------------------
|
|
|
|
|
2023-07-17 14:21:39 +02:00
|
|
|
doMP = doMP2 .or. doMP3
|
2019-03-19 10:13:33 +01:00
|
|
|
|
2023-07-17 14:21:39 +02:00
|
|
|
if(doMP) then
|
2019-03-19 10:13:33 +01:00
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(start_MP)
|
2023-07-17 14:24:49 +02:00
|
|
|
call MP(doMP2,doMP3,unrestricted,regMP,nBas,nC,nO,nV,nR,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ENuc,EHF,epsHF)
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(end_MP)
|
2019-03-19 10:13:33 +01:00
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
t_MP = end_MP - start_MP
|
2023-07-22 22:19:46 +02:00
|
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MP = ',t_MP,' seconds'
|
2019-03-19 10:13:33 +01:00
|
|
|
write(*,*)
|
|
|
|
|
2019-07-09 23:09:32 +02:00
|
|
|
end if
|
2019-03-19 10:13:33 +01:00
|
|
|
|
|
|
|
!------------------------------------------------------------------------
|
2023-07-22 22:19:46 +02:00
|
|
|
! Coupled-cluster module
|
2019-03-19 10:13:33 +01:00
|
|
|
!------------------------------------------------------------------------
|
|
|
|
|
2023-07-22 22:19:46 +02:00
|
|
|
doCC = doCCD .or. dopCCD .or. doDCD .or. doCCSD .or. doCCSDT
|
2019-03-19 10:13:33 +01:00
|
|
|
|
2023-07-22 22:19:46 +02:00
|
|
|
if(doCC) then
|
2020-03-21 22:50:43 +01:00
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(start_CC)
|
2023-07-22 22:19:46 +02:00
|
|
|
call CC(doCCD,dopCCD,doDCD,doCCSD,doCCSDT,do_drCCD,do_rCCD,do_crCCD,do_lCCD, &
|
|
|
|
maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(end_CC)
|
2020-03-21 22:50:43 +01:00
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
t_CC = end_CC - start_CC
|
2023-07-22 22:19:46 +02:00
|
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CC = ',t_CC,' seconds'
|
2020-01-14 14:44:01 +01:00
|
|
|
write(*,*)
|
|
|
|
|
|
|
|
end if
|
|
|
|
|
2019-03-19 10:13:33 +01:00
|
|
|
!------------------------------------------------------------------------
|
2023-07-23 10:29:24 +02:00
|
|
|
! Configuration interaction module
|
2019-03-19 10:13:33 +01:00
|
|
|
!------------------------------------------------------------------------
|
|
|
|
|
2023-07-23 10:29:24 +02:00
|
|
|
doCI = doCIS .or. doCID .or. doCISD .or. doFCI
|
2020-09-24 16:39:15 +02:00
|
|
|
|
2023-07-23 10:29:24 +02:00
|
|
|
if(doCI) then
|
2020-04-20 12:28:19 +02:00
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(start_CI)
|
2023-07-23 10:29:24 +02:00
|
|
|
call CI(singlet,triplet,nBas,nC,nO,nV,nR,ERI_MO,F_MO,EHF)
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(end_CI)
|
2020-04-20 12:28:19 +02:00
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
t_CI = end_CI - start_CI
|
2023-07-23 10:29:24 +02:00
|
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CI = ',t_CI,' seconds'
|
2020-04-20 12:28:19 +02:00
|
|
|
write(*,*)
|
|
|
|
|
|
|
|
end if
|
|
|
|
|
2020-01-13 23:08:03 +01:00
|
|
|
!------------------------------------------------------------------------
|
|
|
|
! Compute (direct) RPA excitations
|
|
|
|
!------------------------------------------------------------------------
|
|
|
|
|
2023-07-12 23:16:37 +02:00
|
|
|
if(dophRPA) then
|
2020-01-13 23:08:03 +01:00
|
|
|
|
|
|
|
call cpu_time(start_RPA)
|
2020-09-23 09:46:44 +02:00
|
|
|
if(unrestricted) then
|
|
|
|
|
2023-07-17 13:51:52 +02:00
|
|
|
call URPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EHF, &
|
|
|
|
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb,epsHF,cHF,S)
|
2020-09-23 09:46:44 +02:00
|
|
|
|
|
|
|
else
|
|
|
|
|
2023-07-18 11:53:38 +02:00
|
|
|
call phRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,dipole_int_MO,epsHF)
|
2020-09-23 09:46:44 +02:00
|
|
|
|
|
|
|
end if
|
2020-01-13 23:08:03 +01:00
|
|
|
call cpu_time(end_RPA)
|
|
|
|
|
|
|
|
t_RPA = end_RPA - start_RPA
|
|
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for RPA = ',t_RPA,' seconds'
|
|
|
|
write(*,*)
|
|
|
|
|
|
|
|
end if
|
|
|
|
|
2019-03-19 10:13:33 +01:00
|
|
|
!------------------------------------------------------------------------
|
2020-01-16 21:39:00 +01:00
|
|
|
! Compute RPAx (RPA with exchange) excitations
|
2019-03-19 10:13:33 +01:00
|
|
|
!------------------------------------------------------------------------
|
|
|
|
|
2023-07-12 23:16:37 +02:00
|
|
|
if(dophRPAx) then
|
2019-03-19 10:13:33 +01:00
|
|
|
|
2021-11-10 14:47:26 +01:00
|
|
|
call cpu_time(start_RPA)
|
2020-09-23 09:46:44 +02:00
|
|
|
if(unrestricted) then
|
|
|
|
|
2023-07-17 13:51:52 +02:00
|
|
|
call URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EHF, &
|
|
|
|
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb,epsHF,cHF,S)
|
2020-09-23 09:46:44 +02:00
|
|
|
|
|
|
|
else
|
|
|
|
|
2023-07-18 11:53:38 +02:00
|
|
|
call phRPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,dipole_int_MO,epsHF)
|
2020-09-23 09:46:44 +02:00
|
|
|
|
|
|
|
end if
|
2021-11-10 14:47:26 +01:00
|
|
|
call cpu_time(end_RPA)
|
|
|
|
|
|
|
|
t_RPA = end_RPA - start_RPA
|
|
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for RPAx = ',t_RPA,' seconds'
|
|
|
|
write(*,*)
|
|
|
|
|
|
|
|
end if
|
|
|
|
|
|
|
|
!------------------------------------------------------------------------
|
2023-07-23 10:29:24 +02:00
|
|
|
! Compute crRPA excitations
|
2021-11-10 14:47:26 +01:00
|
|
|
!------------------------------------------------------------------------
|
|
|
|
|
|
|
|
if(docrRPA) then
|
|
|
|
|
|
|
|
call cpu_time(start_RPA)
|
2023-07-18 11:53:38 +02:00
|
|
|
call crRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,dipole_int_MO,epsHF)
|
2021-11-10 14:47:26 +01:00
|
|
|
call cpu_time(end_RPA)
|
2019-03-19 10:13:33 +01:00
|
|
|
|
2021-11-10 14:47:26 +01:00
|
|
|
t_RPA = end_RPA - start_RPA
|
|
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for pp-RPA = ',t_RPA,' seconds'
|
2019-03-19 10:13:33 +01:00
|
|
|
write(*,*)
|
|
|
|
|
2019-07-09 23:09:32 +02:00
|
|
|
end if
|
2019-03-19 10:13:33 +01:00
|
|
|
|
2019-10-05 23:09:20 +02:00
|
|
|
!------------------------------------------------------------------------
|
2023-07-23 10:29:24 +02:00
|
|
|
! Compute ppRPA excitations
|
2019-10-05 23:09:20 +02:00
|
|
|
!------------------------------------------------------------------------
|
|
|
|
|
|
|
|
if(doppRPA) then
|
|
|
|
|
2021-11-10 14:47:26 +01:00
|
|
|
call cpu_time(start_RPA)
|
2022-01-02 17:14:10 +01:00
|
|
|
|
2021-12-13 14:30:49 +01:00
|
|
|
if(unrestricted) then
|
|
|
|
|
2023-07-17 13:51:52 +02:00
|
|
|
call ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EHF,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,epsHF)
|
2021-12-13 14:30:49 +01:00
|
|
|
|
|
|
|
else
|
|
|
|
|
2023-07-17 13:51:52 +02:00
|
|
|
call ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,EHF,ERI_MO,dipole_int_MO,epsHF)
|
2021-12-13 14:30:49 +01:00
|
|
|
|
|
|
|
end if
|
2022-01-02 17:14:10 +01:00
|
|
|
|
2021-11-10 14:47:26 +01:00
|
|
|
call cpu_time(end_RPA)
|
2019-10-05 23:09:20 +02:00
|
|
|
|
2021-11-10 14:47:26 +01:00
|
|
|
t_RPA = end_RPA - start_RPA
|
|
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for pp-RPA = ',t_RPA,' seconds'
|
2019-10-05 23:09:20 +02:00
|
|
|
write(*,*)
|
|
|
|
|
|
|
|
end if
|
|
|
|
|
2019-03-19 10:13:33 +01:00
|
|
|
!------------------------------------------------------------------------
|
2020-03-19 10:21:18 +01:00
|
|
|
! Compute G0F2 electronic binding energies
|
2019-03-19 10:13:33 +01:00
|
|
|
!------------------------------------------------------------------------
|
|
|
|
|
2020-03-19 10:21:18 +01:00
|
|
|
if(doG0F2) then
|
2019-03-19 10:13:33 +01:00
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(start_GF)
|
2021-03-08 17:00:05 +01:00
|
|
|
|
|
|
|
if(unrestricted) then
|
|
|
|
|
2023-07-21 10:21:54 +02:00
|
|
|
call UG0F2(dophBSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,linGF,eta_GF,regGF, &
|
2023-07-17 13:51:52 +02:00
|
|
|
nBas,nC,nO,nV,nR,nS,ENuc,EHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
|
|
|
|
dipole_int_aa,dipole_int_bb,epsHF)
|
2021-03-08 17:00:05 +01:00
|
|
|
|
|
|
|
else
|
|
|
|
|
2023-07-21 10:21:54 +02:00
|
|
|
call G0F2(dophBSE,TDA,dBSE,dTDA,singlet,triplet,linGF,eta_GF,regGF, &
|
2023-07-17 13:51:52 +02:00
|
|
|
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,dipole_int_MO,epsHF)
|
2021-03-08 17:00:05 +01:00
|
|
|
|
|
|
|
end if
|
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(end_GF)
|
2019-03-19 10:13:33 +01:00
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
t_GF = end_GF - start_GF
|
|
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF2 = ',t_GF,' seconds'
|
2019-03-19 10:13:33 +01:00
|
|
|
write(*,*)
|
|
|
|
|
2019-07-09 23:09:32 +02:00
|
|
|
end if
|
2019-03-19 10:13:33 +01:00
|
|
|
|
|
|
|
!------------------------------------------------------------------------
|
2020-03-19 10:21:18 +01:00
|
|
|
! Compute evGF2 electronic binding energies
|
2019-03-19 10:13:33 +01:00
|
|
|
!------------------------------------------------------------------------
|
|
|
|
|
2020-03-19 10:21:18 +01:00
|
|
|
if(doevGF2) then
|
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(start_GF)
|
2021-03-08 20:09:54 +01:00
|
|
|
|
|
|
|
if(unrestricted) then
|
|
|
|
|
2023-07-21 10:21:54 +02:00
|
|
|
call evUGF2(maxSCF_GF,thresh_GF,n_diis_GF,dophBSE,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
|
2023-07-17 13:51:52 +02:00
|
|
|
eta_GF,regGF,nBas,nC,nO,nV,nR,nS,ENuc,EHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
|
|
|
|
dipole_int_aa,dipole_int_bb,cHF,epsHF)
|
2021-03-08 20:09:54 +01:00
|
|
|
|
|
|
|
else
|
|
|
|
|
2023-07-21 10:21:54 +02:00
|
|
|
call evGF2(dophBSE,TDA,dBSE,dTDA,maxSCF_GF,thresh_GF,n_diis_GF, &
|
2023-07-17 13:51:52 +02:00
|
|
|
singlet,triplet,linGF,eta_GF,regGF,nBas,nC,nO,nV,nR,nS,ENuc,EHF, &
|
|
|
|
ERI_MO,dipole_int_MO,epsHF)
|
2021-03-08 20:09:54 +01:00
|
|
|
|
|
|
|
end if
|
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(end_GF)
|
2020-03-19 10:21:18 +01:00
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
t_GF = end_GF - start_GF
|
|
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF2 = ',t_GF,' seconds'
|
2020-03-19 10:21:18 +01:00
|
|
|
write(*,*)
|
|
|
|
|
|
|
|
end if
|
|
|
|
|
2021-03-05 22:34:48 +01:00
|
|
|
!------------------------------------------------------------------------
|
|
|
|
! Perform qsGF2 calculation
|
|
|
|
!------------------------------------------------------------------------
|
|
|
|
|
|
|
|
if(doqsGF2) then
|
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(start_GF)
|
2021-03-05 22:34:48 +01:00
|
|
|
|
2021-03-07 23:04:47 +01:00
|
|
|
if(unrestricted) then
|
|
|
|
|
2023-07-21 10:21:54 +02:00
|
|
|
call qsUGF2(maxSCF_GF,thresh_GF,n_diis_GF,dophBSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta_GF,regGF, &
|
2023-07-17 13:51:52 +02:00
|
|
|
nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO, &
|
|
|
|
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
|
2021-03-07 23:04:47 +01:00
|
|
|
|
|
|
|
else
|
|
|
|
|
2023-07-21 10:21:54 +02:00
|
|
|
call qsGF2(maxSCF_GF,thresh_GF,n_diis_GF,dophBSE,TDA,dBSE,dTDA,singlet,triplet,eta_GF,regGF,nNuc,ZNuc,rNuc,ENuc, &
|
2023-07-17 13:51:52 +02:00
|
|
|
nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
|
2021-03-07 23:04:47 +01:00
|
|
|
|
|
|
|
end if
|
2021-03-05 22:34:48 +01:00
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(end_GF)
|
2021-03-05 22:34:48 +01:00
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
t_GF = end_GF - start_GF
|
|
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGF2 = ',t_GF,' seconds'
|
2021-03-05 22:34:48 +01:00
|
|
|
write(*,*)
|
|
|
|
|
|
|
|
end if
|
|
|
|
|
2020-03-19 10:21:18 +01:00
|
|
|
!------------------------------------------------------------------------
|
|
|
|
! Compute G0F3 electronic binding energies
|
|
|
|
!------------------------------------------------------------------------
|
|
|
|
|
|
|
|
if(doG0F3) then
|
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(start_GF)
|
2022-01-02 17:14:10 +01:00
|
|
|
|
|
|
|
if(unrestricted) then
|
|
|
|
|
|
|
|
print*,'!!! G0F3 NYI at the unrestricted level !!!'
|
|
|
|
|
|
|
|
else
|
|
|
|
|
2023-07-17 13:51:52 +02:00
|
|
|
call G0F3(renormGF,nBas,nC,nO,nV,nR,ERI_MO,epsHF)
|
2022-01-02 17:14:10 +01:00
|
|
|
|
|
|
|
end if
|
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(end_GF)
|
2020-03-19 10:21:18 +01:00
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
t_GF = end_GF - start_GF
|
|
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF3 = ',t_GF,' seconds'
|
2020-03-19 10:21:18 +01:00
|
|
|
write(*,*)
|
|
|
|
|
|
|
|
end if
|
|
|
|
|
|
|
|
!------------------------------------------------------------------------
|
|
|
|
! Compute evGF3 electronic binding energies
|
|
|
|
!------------------------------------------------------------------------
|
|
|
|
|
|
|
|
if(doevGF3) then
|
2019-03-19 10:13:33 +01:00
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(start_GF)
|
2022-01-02 17:14:10 +01:00
|
|
|
|
|
|
|
if(unrestricted) then
|
|
|
|
|
|
|
|
print*,'!!! evGF3 NYI at the unrestricted level !!!'
|
|
|
|
|
|
|
|
else
|
|
|
|
|
2023-07-17 13:51:52 +02:00
|
|
|
call evGF3(maxSCF_GF,thresh_GF,n_diis_GF,renormGF,nBas,nC,nO,nV,nR,ERI_MO,epsHF)
|
2022-01-02 17:14:10 +01:00
|
|
|
|
|
|
|
end if
|
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(end_GF)
|
2019-03-19 10:13:33 +01:00
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
t_GF = end_GF - start_GF
|
|
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF3 = ',t_GF,' seconds'
|
2019-03-19 10:13:33 +01:00
|
|
|
write(*,*)
|
|
|
|
|
2019-07-09 23:09:32 +02:00
|
|
|
end if
|
2019-03-19 10:13:33 +01:00
|
|
|
|
|
|
|
!------------------------------------------------------------------------
|
|
|
|
! Perform G0W0 calculatiom
|
|
|
|
!------------------------------------------------------------------------
|
|
|
|
|
|
|
|
if(doG0W0) then
|
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(start_GW)
|
2020-09-18 13:52:35 +02:00
|
|
|
if(unrestricted) then
|
|
|
|
|
2023-07-21 22:54:53 +02:00
|
|
|
call UG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
|
2023-07-17 13:51:52 +02:00
|
|
|
linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,EHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
|
2023-07-22 21:40:19 +02:00
|
|
|
dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
|
2020-09-18 13:52:35 +02:00
|
|
|
else
|
|
|
|
|
2023-07-21 10:21:54 +02:00
|
|
|
call G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
|
2023-07-22 21:40:19 +02:00
|
|
|
linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF)
|
2020-09-18 13:52:35 +02:00
|
|
|
end if
|
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(end_GW)
|
2019-03-19 10:13:33 +01:00
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
t_GW = end_GW - start_GW
|
|
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0W0 = ',t_GW,' seconds'
|
2019-03-19 10:13:33 +01:00
|
|
|
write(*,*)
|
|
|
|
|
2019-07-09 23:09:32 +02:00
|
|
|
end if
|
2019-03-19 10:13:33 +01:00
|
|
|
|
|
|
|
!------------------------------------------------------------------------
|
|
|
|
! Perform evGW calculation
|
|
|
|
!------------------------------------------------------------------------
|
|
|
|
|
|
|
|
if(doevGW) then
|
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(start_GW)
|
2020-09-24 22:50:56 +02:00
|
|
|
if(unrestricted) then
|
|
|
|
|
2023-07-21 22:54:53 +02:00
|
|
|
call evUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA, &
|
2023-07-21 10:21:54 +02:00
|
|
|
dBSE,dTDA,spin_conserved,spin_flip,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc, &
|
2023-07-17 13:51:52 +02:00
|
|
|
EHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb, &
|
2023-07-22 21:40:19 +02:00
|
|
|
PHF,cHF,epsHF)
|
2020-09-24 22:50:56 +02:00
|
|
|
|
|
|
|
else
|
|
|
|
|
2023-07-18 15:00:16 +02:00
|
|
|
call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, &
|
2023-07-21 10:21:54 +02:00
|
|
|
dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet,linGW,eta_GW,regGW, &
|
2023-07-22 21:40:19 +02:00
|
|
|
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF)
|
2020-09-24 22:50:56 +02:00
|
|
|
end if
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(end_GW)
|
2019-03-19 10:13:33 +01:00
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
t_GW = end_GW - start_GW
|
|
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGW = ',t_GW,' seconds'
|
2019-03-19 10:13:33 +01:00
|
|
|
write(*,*)
|
|
|
|
|
2019-07-09 23:09:32 +02:00
|
|
|
end if
|
2019-03-19 10:13:33 +01:00
|
|
|
|
|
|
|
!------------------------------------------------------------------------
|
|
|
|
! Perform qsGW calculation
|
|
|
|
!------------------------------------------------------------------------
|
|
|
|
|
|
|
|
if(doqsGW) then
|
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call wall_time(start_GW)
|
2020-10-21 12:09:18 +02:00
|
|
|
|
|
|
|
if(unrestricted) then
|
|
|
|
|
2023-07-21 22:54:53 +02:00
|
|
|
call qsUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA, &
|
2023-07-21 10:21:54 +02:00
|
|
|
dBSE,dTDA,spin_conserved,spin_flip,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, &
|
2023-07-17 13:51:52 +02:00
|
|
|
nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO, &
|
|
|
|
dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
|
2020-10-21 12:09:18 +02:00
|
|
|
|
|
|
|
else
|
|
|
|
|
2023-07-18 15:00:16 +02:00
|
|
|
call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, &
|
2023-07-22 11:49:06 +02:00
|
|
|
dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc, &
|
2023-07-17 13:51:52 +02:00
|
|
|
nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
|
2020-10-21 12:09:18 +02:00
|
|
|
|
|
|
|
end if
|
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call wall_time(end_GW)
|
2019-03-19 10:13:33 +01:00
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
t_GW = end_GW - start_GW
|
|
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGW = ',t_GW,' seconds'
|
2019-03-19 10:13:33 +01:00
|
|
|
write(*,*)
|
|
|
|
|
2019-07-09 23:09:32 +02:00
|
|
|
end if
|
2019-03-19 10:13:33 +01:00
|
|
|
|
2021-10-18 14:14:46 +02:00
|
|
|
!------------------------------------------------------------------------
|
2022-11-29 12:11:09 +01:00
|
|
|
! Perform SRG-qsGW calculation
|
|
|
|
!------------------------------------------------------------------------
|
|
|
|
|
|
|
|
if(doSRGqsGW) then
|
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call wall_time(start_GW)
|
2022-11-29 12:11:09 +01:00
|
|
|
|
|
|
|
if(unrestricted) then
|
|
|
|
|
|
|
|
print*,'Unrestricted version of SRG-qsGW NYI'
|
|
|
|
|
|
|
|
else
|
|
|
|
|
2023-07-21 10:21:54 +02:00
|
|
|
call SRG_qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA, &
|
2023-07-17 13:51:52 +02:00
|
|
|
singlet,triplet,eta_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO, &
|
|
|
|
dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
|
2022-11-29 12:11:09 +01:00
|
|
|
|
|
|
|
end if
|
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call wall_time(end_GW)
|
2022-11-29 12:11:09 +01:00
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
t_GW = end_GW - start_GW
|
|
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGW = ',t_GW,' seconds'
|
2022-11-29 12:11:09 +01:00
|
|
|
write(*,*)
|
|
|
|
|
|
|
|
end if
|
|
|
|
|
|
|
|
!------------------------------------------------------------------------
|
2021-10-18 21:11:01 +02:00
|
|
|
! Perform ufG0W0 calculatiom
|
2021-10-18 14:14:46 +02:00
|
|
|
!------------------------------------------------------------------------
|
|
|
|
|
2021-10-18 21:11:01 +02:00
|
|
|
if(doufG0W0) then
|
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(start_GW)
|
2023-07-17 13:51:52 +02:00
|
|
|
call ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,epsHF,TDA_W)
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(end_GW)
|
2021-10-18 21:11:01 +02:00
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
t_GW = end_GW - start_GW
|
|
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufG0W0 = ',t_GW,' seconds'
|
2021-10-18 21:11:01 +02:00
|
|
|
write(*,*)
|
|
|
|
|
|
|
|
end if
|
|
|
|
|
|
|
|
!------------------------------------------------------------------------
|
|
|
|
! Perform ufGW calculatiom
|
|
|
|
!------------------------------------------------------------------------
|
2021-10-18 14:14:46 +02:00
|
|
|
|
|
|
|
if(doufGW) then
|
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(start_GW)
|
2023-07-17 13:51:52 +02:00
|
|
|
call ufGW(nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,epsHF)
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(end_GW)
|
2021-10-18 14:14:46 +02:00
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
t_GW = end_GW - start_GW
|
|
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufGW = ',t_GW,' seconds'
|
2021-10-18 14:14:46 +02:00
|
|
|
write(*,*)
|
|
|
|
|
|
|
|
end if
|
|
|
|
|
2019-03-19 10:13:33 +01:00
|
|
|
!------------------------------------------------------------------------
|
2023-07-04 10:32:47 +02:00
|
|
|
! Perform G0T0pp calculatiom
|
2019-03-19 10:13:33 +01:00
|
|
|
!------------------------------------------------------------------------
|
|
|
|
|
2023-07-03 23:15:07 +02:00
|
|
|
if(doG0T0pp) then
|
2019-10-16 18:14:47 +02:00
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(start_GT)
|
2022-01-02 17:14:10 +01:00
|
|
|
|
|
|
|
if(unrestricted) then
|
|
|
|
|
2023-07-22 21:40:19 +02:00
|
|
|
call UG0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA, &
|
|
|
|
spin_conserved,spin_flip,linGT,eta_GT,regGT,nBas,nC,nO,nV, &
|
|
|
|
nR,nS,ENuc,EHF,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
|
|
|
|
dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
|
2022-01-02 17:14:10 +01:00
|
|
|
|
|
|
|
else
|
|
|
|
|
2023-07-21 10:21:54 +02:00
|
|
|
call G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
|
2023-07-22 21:40:19 +02:00
|
|
|
linGT,eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF)
|
2022-01-02 17:14:10 +01:00
|
|
|
|
|
|
|
end if
|
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(end_GT)
|
2019-10-16 18:14:47 +02:00
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
t_GT = end_GT - start_GT
|
|
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0 = ',t_GT,' seconds'
|
2019-03-19 10:13:33 +01:00
|
|
|
write(*,*)
|
|
|
|
|
2019-07-09 23:09:32 +02:00
|
|
|
end if
|
2019-03-19 10:13:33 +01:00
|
|
|
|
2020-04-13 14:19:14 +02:00
|
|
|
!------------------------------------------------------------------------
|
2023-07-04 10:32:47 +02:00
|
|
|
! Perform evGTpp calculatiom
|
2020-04-13 14:19:14 +02:00
|
|
|
!------------------------------------------------------------------------
|
|
|
|
|
2023-07-03 23:15:07 +02:00
|
|
|
if(doevGTpp) then
|
2020-04-13 14:19:14 +02:00
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(start_GT)
|
2022-01-02 17:14:10 +01:00
|
|
|
|
|
|
|
if(unrestricted) then
|
|
|
|
|
2023-07-22 21:40:19 +02:00
|
|
|
call evUGTpp(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
|
|
|
dophBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip,&
|
|
|
|
eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO, &
|
|
|
|
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa, &
|
|
|
|
dipole_int_bb,PHF,cHF,epsHF)
|
2022-01-02 17:14:10 +01:00
|
|
|
|
|
|
|
else
|
|
|
|
|
2023-07-04 10:32:47 +02:00
|
|
|
call evGTpp(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
2023-07-21 10:21:54 +02:00
|
|
|
dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta_GT,regGT, &
|
2023-07-17 13:51:52 +02:00
|
|
|
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO, &
|
2023-07-22 21:40:19 +02:00
|
|
|
PHF,cHF,epsHF)
|
2022-01-02 17:14:10 +01:00
|
|
|
|
|
|
|
end if
|
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(end_GT)
|
2020-04-13 14:19:14 +02:00
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
t_GT = end_GT - start_GT
|
|
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGT = ',t_GT,' seconds'
|
2020-04-13 14:19:14 +02:00
|
|
|
write(*,*)
|
|
|
|
|
|
|
|
end if
|
|
|
|
|
2021-10-17 23:04:22 +02:00
|
|
|
!------------------------------------------------------------------------
|
2023-07-04 10:32:47 +02:00
|
|
|
! Perform qsGTpp calculation
|
2021-10-17 23:04:22 +02:00
|
|
|
!------------------------------------------------------------------------
|
|
|
|
|
2023-07-03 23:15:07 +02:00
|
|
|
if(doqsGTpp) then
|
2021-10-17 23:04:22 +02:00
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(start_GT)
|
2021-10-17 23:04:22 +02:00
|
|
|
|
2022-01-02 17:14:10 +01:00
|
|
|
if(unrestricted) then
|
|
|
|
|
2023-07-22 21:40:19 +02:00
|
|
|
call qsUGTpp(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T, &
|
|
|
|
TDA,dBSE,dTDA,spin_conserved,spin_flip,eta_GT,regGT,nBas,nC,nO,nV,&
|
|
|
|
nR,nS,nNuc,ZNuc,rNuc,ENuc,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,&
|
|
|
|
ERI_MO_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
|
2022-01-02 17:14:10 +01:00
|
|
|
else
|
|
|
|
|
2023-07-04 10:32:47 +02:00
|
|
|
call qsGTpp(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
2023-07-21 10:21:54 +02:00
|
|
|
dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta_GT,regGT, &
|
2023-07-17 13:51:52 +02:00
|
|
|
nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
|
|
|
|
ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
|
2022-01-02 17:14:10 +01:00
|
|
|
|
|
|
|
end if
|
2021-10-17 23:04:22 +02:00
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(end_GT)
|
2021-10-17 23:04:22 +02:00
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
t_GT = end_GT - start_GT
|
|
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGT = ',t_GT,' seconds'
|
2021-10-17 23:04:22 +02:00
|
|
|
write(*,*)
|
|
|
|
|
|
|
|
end if
|
|
|
|
|
2023-06-29 18:54:00 +02:00
|
|
|
!------------------------------------------------------------------------
|
2023-07-03 23:15:07 +02:00
|
|
|
! Perform G0T0eh calculatiom
|
2023-06-29 18:54:00 +02:00
|
|
|
!------------------------------------------------------------------------
|
|
|
|
|
2023-07-03 23:15:07 +02:00
|
|
|
if(doG0T0eh) then
|
2023-06-29 18:54:00 +02:00
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(start_GT)
|
2023-06-29 18:54:00 +02:00
|
|
|
|
|
|
|
if(unrestricted) then
|
|
|
|
|
2023-07-03 23:15:07 +02:00
|
|
|
print*,'!!! eh G0T0 NYI at the unrestricted level !!!'
|
2023-06-29 18:54:00 +02:00
|
|
|
|
|
|
|
else
|
|
|
|
|
2023-07-21 22:54:53 +02:00
|
|
|
call G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
|
2023-07-22 21:40:19 +02:00
|
|
|
linGT,eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF)
|
2023-06-29 18:54:00 +02:00
|
|
|
|
|
|
|
end if
|
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(end_GT)
|
2023-06-29 18:54:00 +02:00
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
t_GT = end_GT - start_GT
|
|
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0 = ',t_GT,' seconds'
|
2023-06-29 18:54:00 +02:00
|
|
|
write(*,*)
|
|
|
|
|
|
|
|
end if
|
|
|
|
|
2023-07-03 23:15:07 +02:00
|
|
|
!------------------------------------------------------------------------
|
|
|
|
! Perform evGTeh calculation
|
|
|
|
!------------------------------------------------------------------------
|
|
|
|
|
|
|
|
if(doevGTeh) then
|
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(start_GT)
|
2023-07-03 23:15:07 +02:00
|
|
|
if(unrestricted) then
|
|
|
|
|
|
|
|
else
|
|
|
|
|
|
|
|
call evGTeh(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
2023-07-21 10:21:54 +02:00
|
|
|
dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet,linGT,eta_GT,regGT, &
|
2023-07-22 21:40:19 +02:00
|
|
|
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF)
|
2023-07-03 23:15:07 +02:00
|
|
|
end if
|
2023-07-04 09:27:35 +02:00
|
|
|
call cpu_time(end_GT)
|
|
|
|
|
|
|
|
t_GT = end_GT - start_GT
|
|
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGT = ',t_GT,' seconds'
|
|
|
|
write(*,*)
|
|
|
|
|
|
|
|
end if
|
|
|
|
|
|
|
|
!------------------------------------------------------------------------
|
|
|
|
! Perform qsGTeh calculation
|
|
|
|
!------------------------------------------------------------------------
|
|
|
|
|
|
|
|
if(doqsGTeh) then
|
|
|
|
|
|
|
|
call wall_time(start_GT)
|
|
|
|
|
|
|
|
if(unrestricted) then
|
|
|
|
|
|
|
|
else
|
|
|
|
|
|
|
|
call qsGTeh(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
2023-07-21 10:21:54 +02:00
|
|
|
dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta_GT,regGT,nNuc,ZNuc,rNuc,ENuc, &
|
2023-07-17 13:51:52 +02:00
|
|
|
nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
|
2023-07-04 09:27:35 +02:00
|
|
|
|
|
|
|
end if
|
|
|
|
|
|
|
|
call wall_time(end_GT)
|
2023-07-03 23:15:07 +02:00
|
|
|
|
2023-07-04 09:27:35 +02:00
|
|
|
t_GT = end_GT - start_GT
|
|
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGW = ',t_GT,' seconds'
|
2023-07-03 23:15:07 +02:00
|
|
|
write(*,*)
|
|
|
|
|
|
|
|
end if
|
|
|
|
|
2019-03-19 10:13:33 +01:00
|
|
|
!------------------------------------------------------------------------
|
|
|
|
! End of QuAcK
|
|
|
|
!------------------------------------------------------------------------
|
2019-04-24 18:00:54 +02:00
|
|
|
|
2023-03-14 14:11:01 +01:00
|
|
|
call wall_time(end_QuAcK)
|
2019-04-24 18:00:54 +02:00
|
|
|
|
|
|
|
t_QuAcK = end_QuAcK - start_QuAcK
|
2023-03-14 14:11:01 +01:00
|
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for QuAcK = ',t_QuAcK,' seconds'
|
2019-04-24 18:00:54 +02:00
|
|
|
write(*,*)
|
|
|
|
|
2023-07-20 12:37:54 +02:00
|
|
|
end program
|