PTEROSOR/QuAcK
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GF clean up

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This commit is contained in:
Pierre-Francois Loos 2020-03-19 10:33:56 +01:00
parent bcbeba2a7c
commit 5f75ec478b
4 changed files with 26 additions and 23 deletions
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4
input/methods
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@ -6,8 +6,8 @@
F F F F F F F F F F
# CIS RPA RPAx ppRPA ADC # CIS RPA RPAx ppRPA ADC
F F F F F F F F F F
# GF2 GF3 # G0F2 evGF2 G0F3 evGF3
T F T F F F
# G0W0 evGW qsGW # G0W0 evGW qsGW
F F F F F F
# G0T0 evGT qsGT # G0T0 evGT qsGT

4
input/options
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@ -6,8 +6,8 @@
64 0.0000001 F 1 64 0.0000001 F 1
# CIS/TDHF/BSE: singlet triplet # CIS/TDHF/BSE: singlet triplet
T T T T
# GF: maxSCF thresh DIIS n_diis renormalization # GF: maxSCF thresh DIIS n_diis lin renorm
256 0.00001 T 5 3 256 0.00001 T 5 T 3
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta # GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
256 0.00001 T 5 F F T F F F T 0.000 256 0.00001 T 5 F F T F F F T 0.000
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS

22
src/QuAcK/QuAcK.f90
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@ -81,13 +81,13 @@ program QuAcK
logical :: singlet_manifold logical :: singlet_manifold
logical :: triplet_manifold logical :: triplet_manifold
integer :: maxSCF_GF,n_diis_GF,renormalization integer :: maxSCF_GF,n_diis_GF,renormGF
double precision :: thresh_GF double precision :: thresh_GF
logical :: DIIS_GF logical :: DIIS_GF,linGF
integer :: maxSCF_GW,n_diis_GW integer :: maxSCF_GW,n_diis_GW
double precision :: thresh_GW double precision :: thresh_GW
logical :: DIIS_GW,COHSEX,SOSEX,BSE,TDA,G0W,GW0,linearize logical :: DIIS_GW,COHSEX,SOSEX,BSE,TDA,G0W,GW0,linGW
double precision :: eta double precision :: eta
integer :: nMC,nEq,nWalk,nPrint,iSeed integer :: nMC,nEq,nWalk,nPrint,iSeed
@ -130,9 +130,9 @@ program QuAcK
call read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type, & call read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type, &
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, & maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
singlet_manifold,triplet_manifold, & singlet_manifold,triplet_manifold, &
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,renormalization, & maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,renormGF, &
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW, & maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW, &
COHSEX,SOSEX,BSE,TDA,G0W,GW0,linearize,eta, & COHSEX,SOSEX,BSE,TDA,G0W,GW0,linGW,eta, &
doACFDT,exchange_kernel,doXBS, & doACFDT,exchange_kernel,doXBS, &
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift) nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
@ -513,7 +513,7 @@ program QuAcK
if(doG0F2) then if(doG0F2) then
call cpu_time(start_GF2) call cpu_time(start_GF2)
call G0F2(maxSCF_GF,thresh_GF,n_diis_GF,linearize,nBas,nC(1),nO(1),nV(1),nR(1),ERI_MO_basis,eHF) call G0F2(linGF,nBas,nC(1),nO(1),nV(1),nR(1),ERI_MO_basis,eHF)
call cpu_time(end_GF2) call cpu_time(end_GF2)
t_GF2 = end_GF2 - start_GF2 t_GF2 = end_GF2 - start_GF2
@ -529,7 +529,7 @@ program QuAcK
if(doevGF2) then if(doevGF2) then
call cpu_time(start_GF2) call cpu_time(start_GF2)
call evGF2(maxSCF_GF,thresh_GF,n_diis_GF,linearize,nBas,nC(1),nO(1),nV(1),nR(1),ERI_MO_basis,eHF) call evGF2(maxSCF_GF,thresh_GF,n_diis_GF,linGF,nBas,nC(1),nO(1),nV(1),nR(1),ERI_MO_basis,eHF)
call cpu_time(end_GF2) call cpu_time(end_GF2)
t_GF2 = end_GF2 - start_GF2 t_GF2 = end_GF2 - start_GF2
@ -545,7 +545,7 @@ program QuAcK
if(doG0F3) then if(doG0F3) then
call cpu_time(start_GF3) call cpu_time(start_GF3)
call G0F3(renormalization,nBas,nC(1),nO(1),nV(1),nR(1),ERI_MO_basis,eHF) call G0F3(renormGF,nBas,nC(1),nO(1),nV(1),nR(1),ERI_MO_basis,eHF)
call cpu_time(end_GF3) call cpu_time(end_GF3)
t_GF3 = end_GF3 - start_GF3 t_GF3 = end_GF3 - start_GF3
@ -561,7 +561,7 @@ program QuAcK
if(doevGF3) then if(doevGF3) then
call cpu_time(start_GF3) call cpu_time(start_GF3)
call evGF3(maxSCF_GF,thresh_GF,n_diis_GF,renormalization,nBas,nC(1),nO(1),nV(1),nR(1),ERI_MO_basis,eHF) call evGF3(maxSCF_GF,thresh_GF,n_diis_GF,renormGF,nBas,nC(1),nO(1),nV(1),nR(1),ERI_MO_basis,eHF)
call cpu_time(end_GF3) call cpu_time(end_GF3)
t_GF3 = end_GF3 - start_GF3 t_GF3 = end_GF3 - start_GF3
@ -580,7 +580,7 @@ program QuAcK
call cpu_time(start_G0W0) call cpu_time(start_G0W0)
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA, & call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA, &
singlet_manifold,triplet_manifold,linearize,eta, & singlet_manifold,triplet_manifold,linGW,eta, &
nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,Hc,H,ERI_MO_basis,PHF,cHF,eHF,eG0W0) nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,Hc,H,ERI_MO_basis,PHF,cHF,eHF,eG0W0)
call cpu_time(end_G0W0) call cpu_time(end_G0W0)
@ -598,7 +598,7 @@ program QuAcK
call cpu_time(start_evGW) call cpu_time(start_evGW)
call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA,G0W,GW0, & call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA,G0W,GW0, &
singlet_manifold,triplet_manifold,linearize,eta, & singlet_manifold,triplet_manifold,linGW,eta, &
nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,Hc,H,ERI_MO_basis,PHF,cHF,eHF,eG0W0) nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,Hc,H,ERI_MO_basis,PHF,cHF,eHF,eG0W0)
call cpu_time(end_evGW) call cpu_time(end_evGW)

19
src/QuAcK/read_options.f90
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@ -1,9 +1,9 @@
subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type, & subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type, &
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, & maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
singlet_manifold,triplet_manifold, & singlet_manifold,triplet_manifold, &
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,renormalization, & maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,renormGF, &
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW, & maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW, &
COHSEX,SOSEX,BSE,TDA,G0W,GW0,linearize,eta, & COHSEX,SOSEX,BSE,TDA,G0W,GW0,linGW,eta, &
doACFDT,exchange_kernel,doXBS, & doACFDT,exchange_kernel,doXBS, &
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift) nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
@ -32,7 +32,8 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
double precision,intent(out) :: thresh_GF double precision,intent(out) :: thresh_GF
logical,intent(out) :: DIIS_GF logical,intent(out) :: DIIS_GF
integer,intent(out) :: n_diis_GF integer,intent(out) :: n_diis_GF
integer,intent(out) :: renormalization logical,intent(out) :: linGF
integer,intent(out) :: renormGF
integer,intent(out) :: maxSCF_GW integer,intent(out) :: maxSCF_GW
double precision,intent(out) :: thresh_GW double precision,intent(out) :: thresh_GW
@ -44,7 +45,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
logical,intent(out) :: TDA logical,intent(out) :: TDA
logical,intent(out) :: G0W logical,intent(out) :: G0W
logical,intent(out) :: GW0 logical,intent(out) :: GW0
logical,intent(out) :: linearize logical,intent(out) :: linGW
double precision,intent(out) :: eta double precision,intent(out) :: eta
logical,intent(out) :: doACFDT logical,intent(out) :: doACFDT
@ -119,12 +120,14 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
thresh_GF = 1d-5 thresh_GF = 1d-5
DIIS_GF = .false. DIIS_GF = .false.
n_diis_GF = 5 n_diis_GF = 5
renormalization = 0 linGF = .false.
renormGF = 0
read(1,*) read(1,*)
read(1,*) maxSCF_GF,thresh_GW,answer1,n_diis_GF,renormalization read(1,*) maxSCF_GF,thresh_GW,answer1,n_diis_GF,answer2,renormGF
if(answer1 == 'T') DIIS_GF = .true. if(answer1 == 'T') DIIS_GF = .true.
if(answer2 == 'T') linGF = .true.
if(.not.DIIS_GF) n_diis_GF = 1 if(.not.DIIS_GF) n_diis_GF = 1
! Read GW options ! Read GW options
@ -139,7 +142,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
TDA = .false. TDA = .false.
G0W = .false. G0W = .false.
GW0 = .false. GW0 = .false.
linearize = .false. linGW = .false.
eta = 0d0 eta = 0d0
read(1,*) read(1,*)
@ -153,7 +156,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
if(answer5 == 'T') TDA = .true. if(answer5 == 'T') TDA = .true.
if(answer6 == 'T') G0W = .true. if(answer6 == 'T') G0W = .true.
if(answer7 == 'T') GW0 = .true. if(answer7 == 'T') GW0 = .true.
if(answer8 == 'T') linearize = .true. if(answer8 == 'T') linGW = .true.
if(.not.DIIS_GW) n_diis_GW = 1 if(.not.DIIS_GW) n_diis_GW = 1
! Options for adiabatic connection ! Options for adiabatic connection