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more clean up

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This commit is contained in:
Pierre-Francois Loos 2020-06-15 23:04:07 +02:00
parent 69e8bdd49c
commit 9a2244bd9b
7 changed files with 78 additions and 77 deletions
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16
input/options
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@ -4,15 +4,15 @@
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis
64 0.0000001 T 5 64 0.0000001 T 5
# spin: singlet triplet # spin: singlet triplet TDA
T T T T F
# GF: maxSCF thresh DIIS n_diis lin renorm BSE TDA eta # GF: maxSCF thresh DIIS n_diis lin eta renorm
256 0.00001 T 5 T 3 T T 0.00367493 256 0.00001 T 5 T 0.00367493 3
# GW/GT: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA_W TDA G0W GW0 lin eta # GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
256 0.00001 T 5 F F T F F F F T 0.00367493 256 0.00001 T 5 T 0.00367493 F F F F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F F T F F T
# dBSE: dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn
T T T T T T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T 1000000 100000 10 0.3 10000 1234 T

12
src/QuAcK/BSE2.f90
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@ -1,4 +1,5 @@
subroutine BSE2(TDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF,EcBSE) subroutine BSE2(TDA,dBSE,dTDA,singlet_manifold,triplet_manifold, &
eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF,EcBSE)
! Compute the Bethe-Salpeter excitation energies ! Compute the Bethe-Salpeter excitation energies
@ -8,6 +9,8 @@ subroutine BSE2(TDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ER
! Input variables ! Input variables
logical,intent(in) :: TDA logical,intent(in) :: TDA
logical,intent(in) :: dBSE
logical,intent(in) :: dTDA
logical,intent(in) :: singlet_manifold logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold logical,intent(in) :: triplet_manifold
@ -54,8 +57,8 @@ subroutine BSE2(TDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ER
call print_excitation('BSE2 ',ispin,nS,OmBSE(:,ispin)) call print_excitation('BSE2 ',ispin,nS,OmBSE(:,ispin))
! Compute dynamic correction for BSE via perturbation theory ! Compute dynamic correction for BSE via perturbation theory
if(dBSE) &
call BSE2_dynamic_perturbation(ispin,eta,nBas,nC,nO,nV,nR,nS, & call BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS, &
ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
end if end if
@ -77,7 +80,8 @@ subroutine BSE2(TDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ER
! Compute dynamic correction for BSE via perturbation theory ! Compute dynamic correction for BSE via perturbation theory
call BSE2_dynamic_perturbation(ispin,eta,nBas,nC,nO,nV,nR,nS, & if(dBSE) &
call BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS, &
ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
end if end if

4
src/QuAcK/BSE2_dynamic_perturbation.f90
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@ -1,4 +1,4 @@
subroutine BSE2_dynamic_perturbation(ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF,OmBSE,XpY,XmY) subroutine BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF,OmBSE,XpY,XmY)
! Compute dynamical effects via perturbation theory for BSE ! Compute dynamical effects via perturbation theory for BSE
@ -7,6 +7,7 @@ subroutine BSE2_dynamic_perturbation(ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF,O
! Input variables ! Input variables
logical,intent(in) :: dTDA
integer,intent(in) :: ispin integer,intent(in) :: ispin
double precision,intent(in) :: eta double precision,intent(in) :: eta
integer,intent(in) :: nBas integer,intent(in) :: nBas
@ -25,7 +26,6 @@ subroutine BSE2_dynamic_perturbation(ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF,O
! Local variables ! Local variables
logical :: dTDA = .true.
integer :: ia integer :: ia
integer,parameter :: maxS = 10 integer,parameter :: maxS = 10
double precision :: gapGF double precision :: gapGF

6
src/QuAcK/G0F2.f90
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@ -1,4 +1,4 @@
subroutine G0F2(BSE,TDA,singlet_manifold,triplet_manifold,linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) subroutine G0F2(BSE,TDA,dBSE,dTDA,singlet_manifold,triplet_manifold,linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Perform a one-shot second-order Green function calculation ! Perform a one-shot second-order Green function calculation
@ -9,6 +9,8 @@ subroutine G0F2(BSE,TDA,singlet_manifold,triplet_manifold,linearize,eta,nBas,nC,
logical,intent(in) :: BSE logical,intent(in) :: BSE
logical,intent(in) :: TDA logical,intent(in) :: TDA
logical,intent(in) :: dBSE
logical,intent(in) :: dTDA
logical,intent(in) :: singlet_manifold logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold logical,intent(in) :: triplet_manifold
logical,intent(in) :: linearize logical,intent(in) :: linearize
@ -111,7 +113,7 @@ subroutine G0F2(BSE,TDA,singlet_manifold,triplet_manifold,linearize,eta,nBas,nC,
if(BSE) then if(BSE) then
call BSE2(TDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF2,EcBSE) call BSE2(TDA,dBSE,dTDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF2,EcBSE)
end if end if

37
src/QuAcK/QuAcK.f90
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@ -93,18 +93,19 @@ program QuAcK
logical :: singlet_manifold logical :: singlet_manifold
logical :: triplet_manifold logical :: triplet_manifold
logical :: TDA
integer :: maxSCF_GF,n_diis_GF,renormGF integer :: maxSCF_GF,n_diis_GF,renormGF
double precision :: thresh_GF double precision :: thresh_GF
logical :: DIIS_GF,linGF,BSE_GF,TDA_GF logical :: DIIS_GF,linGF
double precision :: eta_GF double precision :: eta_GF
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_GW,TDA_W,TDA_GW,G0W,GW0,linGW logical :: DIIS_GW,COHSEX,SOSEX,TDA_W,G0W,GW0,linGW
double precision :: eta_GW double precision :: eta_GW
logical :: dBSE,dTDA,evDyn logical :: BSE,dBSE,dTDA,evDyn
integer :: nMC,nEq,nWalk,nPrint,iSeed integer :: nMC,nEq,nWalk,nPrint,iSeed
double precision :: dt double precision :: dt
@ -145,13 +146,12 @@ 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,TDA, &
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,renormGF, & maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF, &
BSE_GF,TDA_GF,eta_GF, & maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW, &
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW, & COHSEX,SOSEX,TDA_W,G0W,GW0, &
COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,G0W,GW0,linGW,eta_GW, &
doACFDT,exchange_kernel,doXBS, & doACFDT,exchange_kernel,doXBS, &
dBSE,dTDA,evDyn, & BSE,dBSE,dTDA,evDyn, &
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift) nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
! Weird stuff ! Weird stuff
@ -606,7 +606,7 @@ program QuAcK
if(doG0F2) then if(doG0F2) then
call cpu_time(start_GF2) call cpu_time(start_GF2)
call G0F2(BSE_GF,TDA_GF,singlet_manifold,triplet_manifold,linGF, & call G0F2(BSE,TDA,dBSE,dTDA,singlet_manifold,triplet_manifold,linGF, &
eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF) eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
call cpu_time(end_GF2) call cpu_time(end_GF2)
@ -623,7 +623,8 @@ program QuAcK
if(doevGF2) then if(doevGF2) then
call cpu_time(start_GF2) call cpu_time(start_GF2)
call evGF2(BSE_GF,TDA_GF,maxSCF_GF,thresh_GF,n_diis_GF,singlet_manifold,triplet_manifold,linGF, & call evGF2(BSE,TDA,dBSE,dTDA,maxSCF_GF,thresh_GF,n_diis_GF, &
singlet_manifold,triplet_manifold,linGF, &
eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF) eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
call cpu_time(end_GF2) call cpu_time(end_GF2)
@ -674,7 +675,7 @@ program QuAcK
if(doG0W0) then if(doG0W0) then
call cpu_time(start_G0W0) call cpu_time(start_G0W0)
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW, & call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,linGW,eta_GW, & dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,linGW,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_MO,PHF,cHF,eHF,eG0W0) nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_MO,PHF,cHF,eHF,eG0W0)
call cpu_time(end_G0W0) call cpu_time(end_G0W0)
@ -693,7 +694,7 @@ 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, & call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
BSE_GW,TDA_W,TDA_GW,G0W,GW0,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta_GW, & BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_MO,PHF,cHF,eHF,eG0W0) nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_MO,PHF,cHF,eHF,eG0W0)
call cpu_time(end_evGW) call cpu_time(end_evGW)
@ -711,7 +712,7 @@ program QuAcK
call cpu_time(start_qsGW) call cpu_time(start_qsGW)
call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, & call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
BSE_GW,TDA_W,TDA_GW,G0W,GW0,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta_GW, & BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,PHF,cHF,eHF) nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,PHF,cHF,eHF)
call cpu_time(end_qsGW) call cpu_time(end_qsGW)
@ -730,7 +731,7 @@ program QuAcK
if(doG0T0) then if(doG0T0) then
call cpu_time(start_G0T0) call cpu_time(start_G0T0)
call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_W,TDA_GW, & call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA, &
dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,linGW,eta_GW, & dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,linGW,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0T0) nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0T0)
call cpu_time(end_G0T0) call cpu_time(end_G0T0)
@ -749,7 +750,7 @@ program QuAcK
call cpu_time(start_evGT) call cpu_time(start_evGT)
call evGT(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, & call evGT(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, &
BSE_GW,TDA_W,TDA_GW,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta_GW, & BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0T0) nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0T0)
call cpu_time(end_evGT) call cpu_time(end_evGT)
@ -865,7 +866,7 @@ program QuAcK
! Long-range G0W0 calculation ! Long-range G0W0 calculation
call cpu_time(start_G0W0) call cpu_time(start_G0W0)
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW, & call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,linGW,eta_GW, & dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,linGW,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_ERF_MO,PHF,cHF,eHF,eG0W0) nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_ERF_MO,PHF,cHF,eHF,eG0W0)
call cpu_time(end_G0W0) call cpu_time(end_G0W0)
@ -879,7 +880,7 @@ program QuAcK
ERI_ERF_MO(:,:,:,:) = ERI_MO(:,:,:,:) - ERI_ERF_MO(:,:,:,:) ERI_ERF_MO(:,:,:,:) = ERI_MO(:,:,:,:) - ERI_ERF_MO(:,:,:,:)
call cpu_time(start_G0T0) call cpu_time(start_G0T0)
call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_W,TDA_GW,dBSE,dTDA,evDyn, & call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn, &
singlet_manifold,triplet_manifold,linGW,eta_GW, & singlet_manifold,triplet_manifold,linGW,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_ERF_MO,eHF,eG0T0) nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_ERF_MO,eHF,eG0T0)
call cpu_time(end_G0T0) call cpu_time(end_G0T0)

6
src/QuAcK/evGF2.f90
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@ -1,4 +1,4 @@
subroutine evGF2(BSE,TDA,maxSCF,thresh,max_diis,singlet_manifold,triplet_manifold,linearize, & subroutine evGF2(BSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,singlet_manifold,triplet_manifold,linearize, &
eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Perform eigenvalue self-consistent second-order Green function calculation ! Perform eigenvalue self-consistent second-order Green function calculation
@ -10,6 +10,8 @@ subroutine evGF2(BSE,TDA,maxSCF,thresh,max_diis,singlet_manifold,triplet_manifol
logical,intent(in) :: BSE logical,intent(in) :: BSE
logical,intent(in) :: TDA logical,intent(in) :: TDA
logical,intent(in) :: dBSE
logical,intent(in) :: dTDA
integer,intent(in) :: maxSCF integer,intent(in) :: maxSCF
double precision,intent(in) :: thresh double precision,intent(in) :: thresh
integer,intent(in) :: max_diis integer,intent(in) :: max_diis
@ -165,7 +167,7 @@ subroutine evGF2(BSE,TDA,maxSCF,thresh,max_diis,singlet_manifold,triplet_manifol
if(BSE) then if(BSE) then
call BSE2(TDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF2,EcBSE) call BSE2(TDA,dBSE,dTDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF2,EcBSE)
end if end if

58
src/QuAcK/read_options.f90
View File

@ -1,12 +1,11 @@
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,TDA, &
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,renormGF, & maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF, &
BSE_GF,TDA_GF,eta_GF, & maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW, &
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW, & COHSEX,SOSEX,TDA_W,G0W,GW0, &
COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,G0W,GW0,linGW,eta_GW, &
doACFDT,exchange_kernel,doXBS, & doACFDT,exchange_kernel,doXBS, &
dBSE,dTDA,evDyn, & BSE,dBSE,dTDA,evDyn, &
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift) nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
! Read desired methods ! Read desired methods
@ -29,6 +28,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
logical,intent(out) :: singlet_manifold logical,intent(out) :: singlet_manifold
logical,intent(out) :: triplet_manifold logical,intent(out) :: triplet_manifold
logical,intent(out) :: TDA
integer,intent(out) :: maxSCF_GF integer,intent(out) :: maxSCF_GF
double precision,intent(out) :: thresh_GF double precision,intent(out) :: thresh_GF
@ -36,8 +36,6 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
integer,intent(out) :: n_diis_GF integer,intent(out) :: n_diis_GF
logical,intent(out) :: linGF logical,intent(out) :: linGF
integer,intent(out) :: renormGF integer,intent(out) :: renormGF
logical,intent(out) :: BSE_GF
logical,intent(out) :: TDA_GF
double precision,intent(out) :: eta_GF double precision,intent(out) :: eta_GF
integer,intent(out) :: maxSCF_GW integer,intent(out) :: maxSCF_GW
@ -46,9 +44,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
integer,intent(out) :: n_diis_GW integer,intent(out) :: n_diis_GW
logical,intent(out) :: COHSEX logical,intent(out) :: COHSEX
logical,intent(out) :: SOSEX logical,intent(out) :: SOSEX
logical,intent(out) :: BSE_GW
logical,intent(out) :: TDA_W logical,intent(out) :: TDA_W
logical,intent(out) :: TDA_GW
logical,intent(out) :: G0W logical,intent(out) :: G0W
logical,intent(out) :: GW0 logical,intent(out) :: GW0
logical,intent(out) :: linGW logical,intent(out) :: linGW
@ -58,6 +54,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
logical,intent(out) :: exchange_kernel logical,intent(out) :: exchange_kernel
logical,intent(out) :: doXBS logical,intent(out) :: doXBS
logical,intent(out) :: BSE
logical,intent(out) :: dBSE logical,intent(out) :: dBSE
logical,intent(out) :: dTDA logical,intent(out) :: dTDA
logical,intent(out) :: evDyn logical,intent(out) :: evDyn
@ -118,12 +115,14 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
singlet_manifold = .false. singlet_manifold = .false.
triplet_manifold = .false. triplet_manifold = .false.
TDA = .false.
read(1,*) read(1,*)
read(1,*) answer1,answer2 read(1,*) answer1,answer2,answer3
if(answer1 == 'T') singlet_manifold = .true. if(answer1 == 'T') singlet_manifold = .true.
if(answer2 == 'T') triplet_manifold = .true. if(answer2 == 'T') triplet_manifold = .true.
if(answer3 == 'T') TDA = .true.
! Read Green function options ! Read Green function options
@ -132,18 +131,14 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
DIIS_GF = .false. DIIS_GF = .false.
n_diis_GF = 5 n_diis_GF = 5
linGF = .false. linGF = .false.
renormGF = 0
BSE_GF = .false.
TDA_GF = .false.
eta_GF = 0d0 eta_GF = 0d0
renormGF = 0
read(1,*) read(1,*)
read(1,*) maxSCF_GF,thresh_GW,answer1,n_diis_GF,answer2,renormGF,answer3,answer4,eta_GF read(1,*) maxSCF_GF,thresh_GF,answer1,n_diis_GF,answer2,eta_GF,renormGF
if(answer1 == 'T') DIIS_GF = .true. if(answer1 == 'T') DIIS_GF = .true.
if(answer2 == 'T') linGF = .true. if(answer2 == 'T') linGF = .true.
if(answer3 == 'T') BSE_GF = .true.
if(answer4 == 'T') TDA_GF = .true.
if(.not.DIIS_GF) n_diis_GF = 1 if(.not.DIIS_GF) n_diis_GF = 1
! Read GW options ! Read GW options
@ -154,28 +149,23 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
n_diis_GW = 5 n_diis_GW = 5
COHSEX = .false. COHSEX = .false.
SOSEX = .false. SOSEX = .false.
BSE_GW = .false.
TDA_W = .false. TDA_W = .false.
TDA_GW = .false.
G0W = .false. G0W = .false.
GW0 = .false. GW0 = .false.
linGW = .false. linGW = .false.
eta_GW = 0d0 eta_GW = 0d0
read(1,*) read(1,*)
read(1,*) maxSCF_GW,thresh_GW,answer1,n_diis_GW,answer2, & read(1,*) maxSCF_GW,thresh_GW,answer1,n_diis_GW,answer2,eta_GW, &
answer3,answer4,answer5,answer6,answer7,answer8, & answer3,answer4,answer5,answer6,answer7
answer9,eta_GW
if(answer1 == 'T') DIIS_GW = .true. if(answer1 == 'T') DIIS_GW = .true.
if(answer2 == 'T') COHSEX = .true. if(answer2 == 'T') linGW = .true.
if(answer3 == 'T') SOSEX = .true. if(answer3 == 'T') COHSEX = .true.
if(answer4 == 'T') BSE_GW = .true. if(answer4 == 'T') SOSEX = .true.
if(answer5 == 'T') TDA_W = .true. if(answer5 == 'T') TDA_W = .true.
if(answer6 == 'T') TDA_GW = .true. if(answer6 == 'T') G0W = .true.
if(answer7 == 'T') G0W = .true. if(answer7 == 'T') GW0 = .true.
if(answer8 == 'T') GW0 = .true.
if(answer9 == '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
@ -193,16 +183,18 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
! Options for dynamical BSE calculations ! Options for dynamical BSE calculations
BSE = .false.
dBSE = .false. dBSE = .false.
dTDA = .true. dTDA = .true.
evDyn = .false. evDyn = .false.
read(1,*) read(1,*)
read(1,*) answer1,answer2,answer3 read(1,*) answer1,answer2,answer3,answer4
if(answer1 == 'T') dBSE = .true. if(answer1 == 'T') BSE = .true.
if(answer2 == 'F') dTDA = .false. if(answer2 == 'T') dBSE = .true.
if(answer3 == 'T') evDyn = .true. if(answer3 == 'F') dTDA = .false.
if(answer4 == 'T') evDyn = .true.
! Read options for MC-MP2: Monte Carlo steps, number of equilibration steps, number of walkers, ! Read options for MC-MP2: Monte Carlo steps, number of equilibration steps, number of walkers,
! Monte Carlo time step, frequency of output results, and seed for random number generator ! Monte Carlo time step, frequency of output results, and seed for random number generator