PTEROSOR/QuAcK
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remove COHSEX completely

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This commit is contained in:
Pierre-Francois Loos 2023-07-21 22:54:53 +02:00
parent 34fb993302
commit b010c872fc
7 changed files with 18 additions and 45 deletions
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2
input/methods
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@ -15,5 +15,5 @@
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
F F F F F F F F F F F F
# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh # G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
F F F T F T F F F T F F
# * unrestricted version available # * unrestricted version available

6
input/options
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@ -8,10 +8,10 @@
F T T T T F T T T T
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg # GF: maxSCF thresh DIIS n_diis lin eta renorm reg
256 0.00001 T 5 T 0.0 0 F 256 0.00001 T 5 T 0.0 0 F
# GW: maxSCF thresh DIIS n_diis lin eta COHSEX TDA_W reg # GW: maxSCF thresh DIIS n_diis lin eta TDA_W reg
256 0.00001 T 5 T 0.0 F F F 256 0.00001 T 5 T 0.0 F F
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg # GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
256 0.00001 T 5 T 0.1 T F 256 0.00001 T 5 T 0.0 F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F F T F F T
# BSE: phBSE phBSE2 ppBSE dBSE dTDA # BSE: phBSE phBSE2 ppBSE dBSE dTDA

10
src/GW/UG0W0.f90
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@ -1,4 +1,4 @@
subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, & subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb, & linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb, &
dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eGW) dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eGW)
@ -13,7 +13,6 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,sp
logical,intent(in) :: doACFDT logical,intent(in) :: doACFDT
logical,intent(in) :: exchange_kernel logical,intent(in) :: exchange_kernel
logical,intent(in) :: doXBS logical,intent(in) :: doXBS
logical,intent(in) :: COHSEX
logical,intent(in) :: BSE logical,intent(in) :: BSE
logical,intent(in) :: TDA_W logical,intent(in) :: TDA_W
logical,intent(in) :: TDA logical,intent(in) :: TDA
@ -82,13 +81,6 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,sp
EcRPA = 0d0 EcRPA = 0d0
! COHSEX approximation
if(COHSEX) then
write(*,*) 'COHSEX approximation activated!'
write(*,*)
end if
! TDA for W ! TDA for W
if(TDA_W) then if(TDA_W) then

10
src/GW/evUGW.f90
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@ -1,4 +1,4 @@
subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, & subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA, &
dBSE,dTDA,spin_conserved,spin_flip,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc, & dBSE,dTDA,spin_conserved,spin_flip,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc, &
EUHF,S,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eG0W0) EUHF,S,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eG0W0)
@ -17,7 +17,6 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
logical,intent(in) :: doACFDT logical,intent(in) :: doACFDT
logical,intent(in) :: exchange_kernel logical,intent(in) :: exchange_kernel
logical,intent(in) :: doXBS logical,intent(in) :: doXBS
logical,intent(in) :: COHSEX
logical,intent(in) :: BSE logical,intent(in) :: BSE
logical,intent(in) :: TDA_W logical,intent(in) :: TDA_W
logical,intent(in) :: TDA logical,intent(in) :: TDA
@ -83,13 +82,6 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
write(*,*)'************************************************' write(*,*)'************************************************'
write(*,*) write(*,*)
! COHSEX approximation
if(COHSEX) then
write(*,*) 'COHSEX approximation activated!'
write(*,*)
end if
! TDA for W ! TDA for W
if(TDA_W) then if(TDA_W) then

10
src/GW/qsUGW.f90
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@ -1,4 +1,4 @@
subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, & subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA, &
dBSE,dTDA,spin_conserved,spin_flip,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, & dBSE,dTDA,spin_conserved,spin_flip,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, &
nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa, & nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa, &
dipole_int_bb,PHF,cHF,eHF) dipole_int_bb,PHF,cHF,eHF)
@ -16,7 +16,6 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
logical,intent(in) :: doACFDT logical,intent(in) :: doACFDT
logical,intent(in) :: exchange_kernel logical,intent(in) :: exchange_kernel
logical,intent(in) :: doXBS logical,intent(in) :: doXBS
logical,intent(in) :: COHSEX
logical,intent(in) :: BSE logical,intent(in) :: BSE
logical,intent(in) :: TDA_W logical,intent(in) :: TDA_W
logical,intent(in) :: TDA logical,intent(in) :: TDA
@ -118,13 +117,6 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
nBasSq = nBas*nBas nBasSq = nBas*nBas
! COHSEX approximation
if(COHSEX) then
write(*,*) 'COHSEX approximation activated!'
write(*,*)
end if
! TDA for W ! TDA for W
if(TDA_W) then if(TDA_W) then

14
src/QuAcK/QuAcK.f90
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@ -93,7 +93,7 @@ program QuAcK
integer :: maxSCF_GW,n_diis_GW integer :: maxSCF_GW,n_diis_GW
double precision :: thresh_GW double precision :: thresh_GW
logical :: DIIS_GW,COHSEX,TDA_W,linGW,regGW logical :: DIIS_GW,TDA_W,linGW,regGW
double precision :: eta_GW double precision :: eta_GW
integer :: maxSCF_GT,n_diis_GT integer :: maxSCF_GT,n_diis_GT
@ -142,7 +142,7 @@ program QuAcK
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, & maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
TDA,singlet,triplet,spin_conserved,spin_flip, & TDA,singlet,triplet,spin_conserved,spin_flip, &
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF,regGF, & maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF,regGF, &
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW,COHSEX,TDA_W, & maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW,TDA_W, &
maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, & maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, &
doACFDT,exchange_kernel,doXBS, & doACFDT,exchange_kernel,doXBS, &
dophBSE,dophBSE2,doppBSE,dBSE,dTDA) dophBSE,dophBSE2,doppBSE,dBSE,dTDA)
@ -806,7 +806,7 @@ program QuAcK
call cpu_time(start_GW) call cpu_time(start_GW)
if(unrestricted) then if(unrestricted) then
call UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, & call UG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,EHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, & linGW,eta_GW,regGW,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,PHF,cHF,epsHF,Vxc) dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF,Vxc)
else else
@ -832,7 +832,7 @@ program QuAcK
call cpu_time(start_GW) call cpu_time(start_GW)
if(unrestricted) then if(unrestricted) then
call evUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,dophBSE,TDA_W,TDA, & call evUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA, &
dBSE,dTDA,spin_conserved,spin_flip,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc, & dBSE,dTDA,spin_conserved,spin_flip,eta_GW,regGW,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, & EHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb, &
PHF,cHF,epsHF,Vxc) PHF,cHF,epsHF,Vxc)
@ -861,7 +861,7 @@ program QuAcK
if(unrestricted) then if(unrestricted) then
call qsUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,dophBSE,TDA_W,TDA, & call qsUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA, &
dBSE,dTDA,spin_conserved,spin_flip,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, & dBSE,dTDA,spin_conserved,spin_flip,eta_GW,regGW,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, & 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) dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
@ -1050,8 +1050,8 @@ program QuAcK
else else
call G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, & call G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF,Vxc) linGT,eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF,Vxc)
end if end if

11
src/QuAcK/read_options.f90
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@ -3,7 +3,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, & maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
TDA,singlet,triplet,spin_conserved,spin_flip, & TDA,singlet,triplet,spin_conserved,spin_flip, &
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF,regGF, & maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF,regGF, &
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW,COHSEX,TDA_W, & maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW,TDA_W, &
maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, & maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, &
doACFDT,exchange_kernel,doXBS, & doACFDT,exchange_kernel,doXBS, &
dophBSE,dophBSE2,doppBSE,dBSE,dTDA) dophBSE,dophBSE2,doppBSE,dBSE,dTDA)
@ -50,7 +50,6 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
double precision,intent(out) :: thresh_GW double precision,intent(out) :: thresh_GW
logical,intent(out) :: DIIS_GW logical,intent(out) :: DIIS_GW
integer,intent(out) :: n_diis_GW integer,intent(out) :: n_diis_GW
logical,intent(out) :: COHSEX
logical,intent(out) :: TDA_W logical,intent(out) :: TDA_W
logical,intent(out) :: linGW logical,intent(out) :: linGW
double precision,intent(out) :: eta_GW double precision,intent(out) :: eta_GW
@ -171,18 +170,16 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
linGW = .false. linGW = .false.
eta_GW = 0d0 eta_GW = 0d0
regGW = .false. regGW = .false.
COHSEX = .false.
TDA_W = .false. TDA_W = .false.
read(1,*) read(1,*)
read(1,*) maxSCF_GW,thresh_GW,answer1,n_diis_GW,answer2,eta_GW, & read(1,*) maxSCF_GW,thresh_GW,answer1,n_diis_GW,answer2,eta_GW, &
answer3,answer4,answer5 answer3,answer4
if(answer1 == 'T') DIIS_GW = .true. if(answer1 == 'T') DIIS_GW = .true.
if(answer2 == 'T') linGW = .true. if(answer2 == 'T') linGW = .true.
if(answer3 == 'T') COHSEX = .true. if(answer3 == 'T') TDA_W = .true.
if(answer4 == 'T') TDA_W = .true. if(answer4 == 'T') regGW = .true.
if(answer5 == 'T') regGW = .true.
if(.not.DIIS_GW) n_diis_GW = 1 if(.not.DIIS_GW) n_diis_GW = 1
! Read GT options ! Read GT options