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https://github.com/pfloos/quack
synced 2024-12-23 04:43:53 +01:00
fix printing bug
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2d61eaa29f
commit
e409b30699
@ -56,7 +56,7 @@ subroutine CCD(maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF,e
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double precision,allocatable :: r(:,:,:,:)
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double precision,allocatable :: r(:,:,:,:)
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double precision,allocatable :: t(:,:,:,:)
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double precision,allocatable :: t(:,:,:,:)
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integer :: n_diis,i,j,a,b
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integer :: n_diis
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double precision :: rcond
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double precision :: rcond
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double precision,allocatable :: error_diis(:,:)
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double precision,allocatable :: error_diis(:,:)
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double precision,allocatable :: t_diis(:,:)
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double precision,allocatable :: t_diis(:,:)
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@ -111,6 +111,6 @@ subroutine DEA_EOM_CCD_2p(nC,nO,nV,nR,eV,OOVV,VVVV,t)
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! Dump results
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! Dump results
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call print_excitation('DEA-EOM-CCD ',3,nVV,Om)
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call print_excitation_energies('DEA-EOM-CCD',3,nVV,Om)
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end subroutine
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end subroutine
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@ -111,6 +111,6 @@ subroutine DIP_EOM_CCD_2h(nC,nO,nV,nR,eO,OOVV,OOOO,t)
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! Dump results
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! Dump results
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call print_excitation('DIP-EOM-CCD ',3,nOO,Om)
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call print_excitation_energies('DIP-EOM-CCD',3,nOO,Om)
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end subroutine
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end subroutine
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@ -27,14 +27,9 @@ subroutine GF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dip
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integer :: ispin
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integer :: ispin
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logical :: dRPA = .false.
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integer :: nOO
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integer :: nOO
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integer :: nVV
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integer :: nVV
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double precision,allocatable :: Aph(:,:)
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double precision,allocatable :: Bph(:,:)
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double precision,allocatable :: Bpp(:,:)
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double precision,allocatable :: Bpp(:,:)
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double precision,allocatable :: Cpp(:,:)
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double precision,allocatable :: Cpp(:,:)
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double precision,allocatable :: Dpp(:,:)
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double precision,allocatable :: Dpp(:,:)
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@ -1,5 +1,4 @@
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subroutine print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,c,P,T,V,J,K,F,SigC,Z, &
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subroutine print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,c,SigC,Z,ENuc,ET,EV,EJ,Ex,Ec,EqsGF2,dipole)
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ENuc,ET,EV,EJ,Ex,Ec,EqsGF2,dipole)
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! Print one-electron energies and other stuff for qsGF2
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! Print one-electron energies and other stuff for qsGF2
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@ -17,10 +16,8 @@ subroutine print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,c,P,T,V,J,K,F,SigC,Z, &
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: eGF2(nBas)
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double precision,intent(in) :: eGF2(nBas)
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double precision,intent(in) :: c(nBas)
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double precision,intent(in) :: c(nBas)
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double precision,intent(in) :: P(nBas,nBas)
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double precision,intent(in) :: SigC(nBas,nBas)
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double precision,intent(in) :: T(nBas,nBas),V(nBas,nBas)
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double precision,intent(in) :: Z(nBas)
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double precision,intent(in) :: J(nBas,nBas),K(nBas,nBas),F(nBas,nBas)
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double precision,intent(in) :: Z(nBas),SigC(nBas,nBas)
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double precision,intent(in) :: ET
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double precision,intent(in) :: ET
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double precision,intent(in) :: EV
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double precision,intent(in) :: EV
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double precision,intent(in) :: EJ
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double precision,intent(in) :: EJ
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@ -94,8 +94,6 @@ subroutine qsGF2(maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,tr
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nBasSq = nBas*nBas
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nBasSq = nBas*nBas
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print*,maxSCF
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! TDA
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! TDA
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if(TDA) then
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if(TDA) then
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@ -232,8 +230,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,tr
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
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call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
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call print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF,c,P,T,V,J,K,F,SigCp,Z, &
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call print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF,c,SigCp,Z,ENuc,ET,EV,EJ,Ex,Ec,EqsGF2,dipole)
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ENuc,ET,EV,EJ,Ex,Ec,EqsGF2,dipole)
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enddo
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enddo
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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@ -76,7 +76,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho
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! Local variables
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! Local variables
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character(len=1) :: answer1,answer2,answer3,answer4,answer5,answer6,answer7,answer8
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character(len=1) :: ans1,ans2,ans3,ans4,ans5
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! Open file with method specification
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! Open file with method specification
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@ -95,11 +95,11 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho
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dostab = .false.
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dostab = .false.
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read(1,*)
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read(1,*)
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read(1,*) maxSCF_HF,thresh_HF,answer1,max_diis_HF,guess_type,ortho_type,answer2,level_shift,answer3
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read(1,*) maxSCF_HF,thresh_HF,ans1,max_diis_HF,guess_type,ortho_type,ans2,level_shift,ans3
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if(answer1 == 'T') DIIS_HF = .true.
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if(ans1 == 'T') DIIS_HF = .true.
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if(answer2 == 'T') mix = .true.
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if(ans2 == 'T') mix = .true.
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if(answer3 == 'T') dostab = .true.
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if(ans3 == 'T') dostab = .true.
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if(.not.DIIS_HF) max_diis_HF = 1
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if(.not.DIIS_HF) max_diis_HF = 1
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@ -107,9 +107,9 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho
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regMP = .false.
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regMP = .false.
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read(1,*)
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read(1,*)
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read(1,*) answer1
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read(1,*) ans1
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if(answer1 == 'T') regMP = .true.
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if(ans1 == 'T') regMP = .true.
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! Read CC options
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! Read CC options
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@ -119,9 +119,9 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho
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max_diis_CC = 5
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max_diis_CC = 5
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read(1,*)
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read(1,*)
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read(1,*) maxSCF_CC,thresh_CC,answer1,max_diis_CC
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read(1,*) maxSCF_CC,thresh_CC,ans1,max_diis_CC
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if(answer1 == 'T') DIIS_CC = .true.
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if(ans1 == 'T') DIIS_CC = .true.
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if(.not.DIIS_CC) max_diis_CC = 1
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if(.not.DIIS_CC) max_diis_CC = 1
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@ -134,13 +134,13 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho
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spin_flip = .false.
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spin_flip = .false.
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read(1,*)
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read(1,*)
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read(1,*) answer1,answer2,answer3,answer4,answer5
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read(1,*) ans1,ans2,ans3,ans4,ans5
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if(answer1 == 'T') TDA = .true.
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if(ans1 == 'T') TDA = .true.
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if(answer2 == 'T') singlet = .true.
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if(ans2 == 'T') singlet = .true.
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if(answer3 == 'T') triplet = .true.
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if(ans3 == 'T') triplet = .true.
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if(answer4 == 'T') spin_conserved = .true.
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if(ans4 == 'T') spin_conserved = .true.
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if(answer5 == 'T') spin_flip = .true.
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if(ans5 == 'T') spin_flip = .true.
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! Read GF options
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! Read GF options
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@ -154,11 +154,11 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho
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regGF = .false.
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regGF = .false.
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read(1,*)
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read(1,*)
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read(1,*) maxSCF_GF,thresh_GF,answer1,max_diis_GF,answer2,eta_GF,renormGF,answer3
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read(1,*) maxSCF_GF,thresh_GF,ans1,max_diis_GF,ans2,eta_GF,renormGF,ans3
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if(answer1 == 'T') DIIS_GF = .true.
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if(ans1 == 'T') DIIS_GF = .true.
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if(answer2 == 'T') linGF = .true.
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if(ans2 == 'T') linGF = .true.
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if(answer3 == 'T') regGF = .true.
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if(ans3 == 'T') regGF = .true.
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if(.not.DIIS_GF) max_diis_GF = 1
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if(.not.DIIS_GF) max_diis_GF = 1
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! Read GW options
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! Read GW options
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@ -173,13 +173,13 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho
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TDA_W = .false.
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TDA_W = .false.
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read(1,*)
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read(1,*)
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read(1,*) maxSCF_GW,thresh_GW,answer1,max_diis_GW,answer2,eta_GW, &
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read(1,*) maxSCF_GW,thresh_GW,ans1,max_diis_GW,ans2,eta_GW, &
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answer3,answer4
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ans3,ans4
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if(answer1 == 'T') DIIS_GW = .true.
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if(ans1 == 'T') DIIS_GW = .true.
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if(answer2 == 'T') linGW = .true.
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if(ans2 == 'T') linGW = .true.
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if(answer3 == 'T') TDA_W = .true.
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if(ans3 == 'T') TDA_W = .true.
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if(answer4 == 'T') regGW = .true.
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if(ans4 == 'T') regGW = .true.
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if(.not.DIIS_GW) max_diis_GW = 1
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if(.not.DIIS_GW) max_diis_GW = 1
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! Read GT options
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! Read GT options
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@ -194,13 +194,13 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho
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TDA_T = .false.
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TDA_T = .false.
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read(1,*)
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read(1,*)
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read(1,*) maxSCF_GT,thresh_GT,answer1,max_diis_GT,answer2,eta_GT, &
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read(1,*) maxSCF_GT,thresh_GT,ans1,max_diis_GT,ans2,eta_GT, &
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answer3,answer4
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ans3,ans4
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if(answer1 == 'T') DIIS_GT = .true.
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if(ans1 == 'T') DIIS_GT = .true.
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if(answer2 == 'T') linGT = .true.
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if(ans2 == 'T') linGT = .true.
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if(answer3 == 'T') TDA_T = .true.
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if(ans3 == 'T') TDA_T = .true.
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if(answer4 == 'T') regGT = .true.
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if(ans4 == 'T') regGT = .true.
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if(.not.DIIS_GT) max_diis_GT = 1
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if(.not.DIIS_GT) max_diis_GT = 1
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! Options for adiabatic connection
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! Options for adiabatic connection
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@ -210,11 +210,11 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho
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doXBS = .false.
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doXBS = .false.
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read(1,*)
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read(1,*)
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read(1,*) answer1,answer2,answer3
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read(1,*) ans1,ans2,ans3
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if(answer1 == 'T') doACFDT = .true.
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if(ans1 == 'T') doACFDT = .true.
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if(answer2 == 'T') exchange_kernel = .true.
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if(ans2 == 'T') exchange_kernel = .true.
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if(answer3 == 'T') doXBS = .true.
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if(ans3 == 'T') doXBS = .true.
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! Options for dynamical BSE calculations
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! Options for dynamical BSE calculations
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@ -225,13 +225,13 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho
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dTDA = .true.
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dTDA = .true.
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read(1,*)
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read(1,*)
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read(1,*) answer1,answer2,answer3,answer4,answer5
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read(1,*) ans1,ans2,ans3,ans4,ans5
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if(answer1 == 'T') dophBSE = .true.
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if(ans1 == 'T') dophBSE = .true.
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if(answer2 == 'T') dophBSE2 = .true.
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if(ans2 == 'T') dophBSE2 = .true.
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if(answer3 == 'T') doppBSE = .true.
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if(ans3 == 'T') doppBSE = .true.
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if(answer4 == 'T') dBSE = .true.
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if(ans4 == 'T') dBSE = .true.
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if(answer5 == 'F') dTDA = .false.
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if(ans5 == 'F') dTDA = .false.
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! Close file with options
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! Close file with options
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