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fix printing bug

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This commit is contained in:
Pierre-Francois Loos 2023-07-30 22:14:28 +02:00
parent 2d61eaa29f
commit e409b30699
7 changed files with 51 additions and 62 deletions
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2
src/CC/CCD.f90
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@ -56,7 +56,7 @@ subroutine CCD(maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF,e
double precision,allocatable :: r(:,:,:,:) double precision,allocatable :: r(:,:,:,:)
double precision,allocatable :: t(:,:,:,:) double precision,allocatable :: t(:,:,:,:)
integer :: n_diis,i,j,a,b integer :: n_diis
double precision :: rcond double precision :: rcond
double precision,allocatable :: error_diis(:,:) double precision,allocatable :: error_diis(:,:)
double precision,allocatable :: t_diis(:,:) double precision,allocatable :: t_diis(:,:)

2
src/CC/DEA_EOM_CCD_2p.f90
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@ -111,6 +111,6 @@ subroutine DEA_EOM_CCD_2p(nC,nO,nV,nR,eV,OOVV,VVVV,t)
! Dump results ! Dump results
call print_excitation('DEA-EOM-CCD ',3,nVV,Om) call print_excitation_energies('DEA-EOM-CCD',3,nVV,Om)
end subroutine end subroutine

2
src/CC/DIP_EOM_CCD_2h.f90
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@ -111,6 +111,6 @@ subroutine DIP_EOM_CCD_2h(nC,nO,nV,nR,eO,OOVV,OOOO,t)
! Dump results ! Dump results
call print_excitation('DIP-EOM-CCD ',3,nOO,Om) call print_excitation_energies('DIP-EOM-CCD',3,nOO,Om)
end subroutine end subroutine

5
src/GF/GF2_ppBSE2.f90
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@ -27,14 +27,9 @@ subroutine GF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dip
integer :: ispin integer :: ispin
logical :: dRPA = .false.
integer :: nOO integer :: nOO
integer :: nVV integer :: nVV
double precision,allocatable :: Aph(:,:)
double precision,allocatable :: Bph(:,:)
double precision,allocatable :: Bpp(:,:) double precision,allocatable :: Bpp(:,:)
double precision,allocatable :: Cpp(:,:) double precision,allocatable :: Cpp(:,:)
double precision,allocatable :: Dpp(:,:) double precision,allocatable :: Dpp(:,:)

9
src/GF/print_qsGF2.f90
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@ -1,5 +1,4 @@
subroutine print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,c,P,T,V,J,K,F,SigC,Z, & subroutine print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,c,SigC,Z,ENuc,ET,EV,EJ,Ex,Ec,EqsGF2,dipole)
ENuc,ET,EV,EJ,Ex,Ec,EqsGF2,dipole)
! Print one-electron energies and other stuff for qsGF2 ! Print one-electron energies and other stuff for qsGF2
@ -17,10 +16,8 @@ subroutine print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,c,P,T,V,J,K,F,SigC,Z, &
double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: eGF2(nBas) double precision,intent(in) :: eGF2(nBas)
double precision,intent(in) :: c(nBas) double precision,intent(in) :: c(nBas)
double precision,intent(in) :: P(nBas,nBas) double precision,intent(in) :: SigC(nBas,nBas)
double precision,intent(in) :: T(nBas,nBas),V(nBas,nBas) double precision,intent(in) :: Z(nBas)
double precision,intent(in) :: J(nBas,nBas),K(nBas,nBas),F(nBas,nBas)
double precision,intent(in) :: Z(nBas),SigC(nBas,nBas)
double precision,intent(in) :: ET double precision,intent(in) :: ET
double precision,intent(in) :: EV double precision,intent(in) :: EV
double precision,intent(in) :: EJ double precision,intent(in) :: EJ

5
src/GF/qsGF2.f90
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@ -94,8 +94,6 @@ subroutine qsGF2(maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,tr
nBasSq = nBas*nBas nBasSq = nBas*nBas
print*,maxSCF
! TDA ! TDA
if(TDA) then if(TDA) then
@ -232,8 +230,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,tr
!------------------------------------------------------------------------ !------------------------------------------------------------------------
call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole) call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
call print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF,c,P,T,V,J,K,F,SigCp,Z, & call print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF,c,SigCp,Z,ENuc,ET,EV,EJ,Ex,Ec,EqsGF2,dipole)
ENuc,ET,EV,EJ,Ex,Ec,EqsGF2,dipole)
enddo enddo
!------------------------------------------------------------------------ !------------------------------------------------------------------------

88
src/QuAcK/read_options.f90
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@ -1,11 +1,11 @@
subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho_type,mix,level_shift,dostab, & subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho_type,mix,level_shift,dostab, &
regMP, & regMP, &
maxSCF_CC,thresh_CC,DIIS_CC,max_diis_CC, & maxSCF_CC,thresh_CC,DIIS_CC,max_diis_CC, &
TDA,singlet,triplet,spin_conserved,spin_flip, & TDA,singlet,triplet,spin_conserved,spin_flip, &
maxSCF_GF,thresh_GF,DIIS_GF,max_diis_GF,linGF,eta_GF,renormGF,regGF, & maxSCF_GF,thresh_GF,DIIS_GF,max_diis_GF,linGF,eta_GF,renormGF,regGF, &
maxSCF_GW,thresh_GW,DIIS_GW,max_diis_GW,linGW,eta_GW,regGW,TDA_W, & maxSCF_GW,thresh_GW,DIIS_GW,max_diis_GW,linGW,eta_GW,regGW,TDA_W, &
maxSCF_GT,thresh_GT,DIIS_GT,max_diis_GT,linGT,eta_GT,regGT,TDA_T, & maxSCF_GT,thresh_GT,DIIS_GT,max_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)
! Read desired methods ! Read desired methods
@ -76,7 +76,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho
! Local variables ! Local variables
character(len=1) :: answer1,answer2,answer3,answer4,answer5,answer6,answer7,answer8 character(len=1) :: ans1,ans2,ans3,ans4,ans5
! Open file with method specification ! Open file with method specification
@ -95,11 +95,11 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho
dostab = .false. dostab = .false.
read(1,*) read(1,*)
read(1,*) maxSCF_HF,thresh_HF,answer1,max_diis_HF,guess_type,ortho_type,answer2,level_shift,answer3 read(1,*) maxSCF_HF,thresh_HF,ans1,max_diis_HF,guess_type,ortho_type,ans2,level_shift,ans3
if(answer1 == 'T') DIIS_HF = .true. if(ans1 == 'T') DIIS_HF = .true.
if(answer2 == 'T') mix = .true. if(ans2 == 'T') mix = .true.
if(answer3 == 'T') dostab = .true. if(ans3 == 'T') dostab = .true.
if(.not.DIIS_HF) max_diis_HF = 1 if(.not.DIIS_HF) max_diis_HF = 1
@ -107,9 +107,9 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho
regMP = .false. regMP = .false.
read(1,*) read(1,*)
read(1,*) answer1 read(1,*) ans1
if(answer1 == 'T') regMP = .true. if(ans1 == 'T') regMP = .true.
! Read CC options ! Read CC options
@ -119,9 +119,9 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho
max_diis_CC = 5 max_diis_CC = 5
read(1,*) read(1,*)
read(1,*) maxSCF_CC,thresh_CC,answer1,max_diis_CC read(1,*) maxSCF_CC,thresh_CC,ans1,max_diis_CC
if(answer1 == 'T') DIIS_CC = .true. if(ans1 == 'T') DIIS_CC = .true.
if(.not.DIIS_CC) max_diis_CC = 1 if(.not.DIIS_CC) max_diis_CC = 1
@ -134,13 +134,13 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho
spin_flip = .false. spin_flip = .false.
read(1,*) read(1,*)
read(1,*) answer1,answer2,answer3,answer4,answer5 read(1,*) ans1,ans2,ans3,ans4,ans5
if(answer1 == 'T') TDA = .true. if(ans1 == 'T') TDA = .true.
if(answer2 == 'T') singlet = .true. if(ans2 == 'T') singlet = .true.
if(answer3 == 'T') triplet = .true. if(ans3 == 'T') triplet = .true.
if(answer4 == 'T') spin_conserved = .true. if(ans4 == 'T') spin_conserved = .true.
if(answer5 == 'T') spin_flip = .true. if(ans5 == 'T') spin_flip = .true.
! Read GF options ! Read GF options
@ -154,11 +154,11 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho
regGF = .false. regGF = .false.
read(1,*) read(1,*)
read(1,*) maxSCF_GF,thresh_GF,answer1,max_diis_GF,answer2,eta_GF,renormGF,answer3 read(1,*) maxSCF_GF,thresh_GF,ans1,max_diis_GF,ans2,eta_GF,renormGF,ans3
if(answer1 == 'T') DIIS_GF = .true. if(ans1 == 'T') DIIS_GF = .true.
if(answer2 == 'T') linGF = .true. if(ans2 == 'T') linGF = .true.
if(answer3 == 'T') regGF = .true. if(ans3 == 'T') regGF = .true.
if(.not.DIIS_GF) max_diis_GF = 1 if(.not.DIIS_GF) max_diis_GF = 1
! Read GW options ! Read GW options
@ -173,13 +173,13 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho
TDA_W = .false. TDA_W = .false.
read(1,*) read(1,*)
read(1,*) maxSCF_GW,thresh_GW,answer1,max_diis_GW,answer2,eta_GW, & read(1,*) maxSCF_GW,thresh_GW,ans1,max_diis_GW,ans2,eta_GW, &
answer3,answer4 ans3,ans4
if(answer1 == 'T') DIIS_GW = .true. if(ans1 == 'T') DIIS_GW = .true.
if(answer2 == 'T') linGW = .true. if(ans2 == 'T') linGW = .true.
if(answer3 == 'T') TDA_W = .true. if(ans3 == 'T') TDA_W = .true.
if(answer4 == 'T') regGW = .true. if(ans4 == 'T') regGW = .true.
if(.not.DIIS_GW) max_diis_GW = 1 if(.not.DIIS_GW) max_diis_GW = 1
! Read GT options ! Read GT options
@ -194,13 +194,13 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho
TDA_T = .false. TDA_T = .false.
read(1,*) read(1,*)
read(1,*) maxSCF_GT,thresh_GT,answer1,max_diis_GT,answer2,eta_GT, & read(1,*) maxSCF_GT,thresh_GT,ans1,max_diis_GT,ans2,eta_GT, &
answer3,answer4 ans3,ans4
if(answer1 == 'T') DIIS_GT = .true. if(ans1 == 'T') DIIS_GT = .true.
if(answer2 == 'T') linGT = .true. if(ans2 == 'T') linGT = .true.
if(answer3 == 'T') TDA_T = .true. if(ans3 == 'T') TDA_T = .true.
if(answer4 == 'T') regGT = .true. if(ans4 == 'T') regGT = .true.
if(.not.DIIS_GT) max_diis_GT = 1 if(.not.DIIS_GT) max_diis_GT = 1
! Options for adiabatic connection ! Options for adiabatic connection
@ -210,11 +210,11 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho
doXBS = .false. doXBS = .false.
read(1,*) read(1,*)
read(1,*) answer1,answer2,answer3 read(1,*) ans1,ans2,ans3
if(answer1 == 'T') doACFDT = .true. if(ans1 == 'T') doACFDT = .true.
if(answer2 == 'T') exchange_kernel = .true. if(ans2 == 'T') exchange_kernel = .true.
if(answer3 == 'T') doXBS = .true. if(ans3 == 'T') doXBS = .true.
! Options for dynamical BSE calculations ! Options for dynamical BSE calculations
@ -225,13 +225,13 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho
dTDA = .true. dTDA = .true.
read(1,*) read(1,*)
read(1,*) answer1,answer2,answer3,answer4,answer5 read(1,*) ans1,ans2,ans3,ans4,ans5
if(answer1 == 'T') dophBSE = .true. if(ans1 == 'T') dophBSE = .true.
if(answer2 == 'T') dophBSE2 = .true. if(ans2 == 'T') dophBSE2 = .true.
if(answer3 == 'T') doppBSE = .true. if(ans3 == 'T') doppBSE = .true.
if(answer4 == 'T') dBSE = .true. if(ans4 == 'T') dBSE = .true.
if(answer5 == 'F') dTDA = .false. if(ans5 == 'F') dTDA = .false.
! Close file with options ! Close file with options