diff --git a/src/CC/CCD.f90 b/src/CC/CCD.f90 index 5094be1..e7844ab 100644 --- a/src/CC/CCD.f90 +++ b/src/CC/CCD.f90 @@ -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 :: t(:,:,:,:) - integer :: n_diis,i,j,a,b + integer :: n_diis double precision :: rcond double precision,allocatable :: error_diis(:,:) double precision,allocatable :: t_diis(:,:) diff --git a/src/CC/DEA_EOM_CCD_2p.f90 b/src/CC/DEA_EOM_CCD_2p.f90 index 02efa37..36c0b04 100644 --- a/src/CC/DEA_EOM_CCD_2p.f90 +++ b/src/CC/DEA_EOM_CCD_2p.f90 @@ -111,6 +111,6 @@ subroutine DEA_EOM_CCD_2p(nC,nO,nV,nR,eV,OOVV,VVVV,t) ! Dump results - call print_excitation('DEA-EOM-CCD ',3,nVV,Om) + call print_excitation_energies('DEA-EOM-CCD',3,nVV,Om) end subroutine diff --git a/src/CC/DIP_EOM_CCD_2h.f90 b/src/CC/DIP_EOM_CCD_2h.f90 index 87c9491..28472a4 100644 --- a/src/CC/DIP_EOM_CCD_2h.f90 +++ b/src/CC/DIP_EOM_CCD_2h.f90 @@ -111,6 +111,6 @@ subroutine DIP_EOM_CCD_2h(nC,nO,nV,nR,eO,OOVV,OOOO,t) ! Dump results - call print_excitation('DIP-EOM-CCD ',3,nOO,Om) + call print_excitation_energies('DIP-EOM-CCD',3,nOO,Om) end subroutine diff --git a/src/GF/GF2_ppBSE2.f90 b/src/GF/GF2_ppBSE2.f90 index d3c3349..157d524 100644 --- a/src/GF/GF2_ppBSE2.f90 +++ b/src/GF/GF2_ppBSE2.f90 @@ -27,14 +27,9 @@ subroutine GF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dip integer :: ispin - logical :: dRPA = .false. - integer :: nOO integer :: nVV - double precision,allocatable :: Aph(:,:) - double precision,allocatable :: Bph(:,:) - double precision,allocatable :: Bpp(:,:) double precision,allocatable :: Cpp(:,:) double precision,allocatable :: Dpp(:,:) diff --git a/src/GF/print_qsGF2.f90 b/src/GF/print_qsGF2.f90 index bae114b..9f19941 100644 --- a/src/GF/print_qsGF2.f90 +++ b/src/GF/print_qsGF2.f90 @@ -1,5 +1,4 @@ -subroutine print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,c,P,T,V,J,K,F,SigC,Z, & - ENuc,ET,EV,EJ,Ex,Ec,EqsGF2,dipole) +subroutine print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,c,SigC,Z,ENuc,ET,EV,EJ,Ex,Ec,EqsGF2,dipole) ! 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) :: eGF2(nBas) double precision,intent(in) :: c(nBas) - double precision,intent(in) :: P(nBas,nBas) - double precision,intent(in) :: T(nBas,nBas),V(nBas,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) :: SigC(nBas,nBas) + double precision,intent(in) :: Z(nBas) double precision,intent(in) :: ET double precision,intent(in) :: EV double precision,intent(in) :: EJ diff --git a/src/GF/qsGF2.f90 b/src/GF/qsGF2.f90 index 6cc759a..64144c3 100644 --- a/src/GF/qsGF2.f90 +++ b/src/GF/qsGF2.f90 @@ -94,8 +94,6 @@ subroutine qsGF2(maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,tr nBasSq = nBas*nBas - print*,maxSCF - ! TDA 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 print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF,c,P,T,V,J,K,F,SigCp,Z, & - ENuc,ET,EV,EJ,Ex,Ec,EqsGF2,dipole) + call print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF,c,SigCp,Z,ENuc,ET,EV,EJ,Ex,Ec,EqsGF2,dipole) enddo !------------------------------------------------------------------------ diff --git a/src/QuAcK/read_options.f90 b/src/QuAcK/read_options.f90 index 5bf71ab..54e4133 100644 --- a/src/QuAcK/read_options.f90 +++ b/src/QuAcK/read_options.f90 @@ -1,11 +1,11 @@ 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, & - 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_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, & - doACFDT,exchange_kernel,doXBS, & + doACFDT,exchange_kernel,doXBS, & dophBSE,dophBSE2,doppBSE,dBSE,dTDA) ! Read desired methods @@ -76,7 +76,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho ! 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 @@ -95,11 +95,11 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho dostab = .false. 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(answer2 == 'T') mix = .true. - if(answer3 == 'T') dostab = .true. + if(ans1 == 'T') DIIS_HF = .true. + if(ans2 == 'T') mix = .true. + if(ans3 == 'T') dostab = .true. 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. read(1,*) - read(1,*) answer1 + read(1,*) ans1 - if(answer1 == 'T') regMP = .true. + if(ans1 == 'T') regMP = .true. ! 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 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 @@ -134,13 +134,13 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho spin_flip = .false. read(1,*) - read(1,*) answer1,answer2,answer3,answer4,answer5 + read(1,*) ans1,ans2,ans3,ans4,ans5 - if(answer1 == 'T') TDA = .true. - if(answer2 == 'T') singlet = .true. - if(answer3 == 'T') triplet = .true. - if(answer4 == 'T') spin_conserved = .true. - if(answer5 == 'T') spin_flip = .true. + if(ans1 == 'T') TDA = .true. + if(ans2 == 'T') singlet = .true. + if(ans3 == 'T') triplet = .true. + if(ans4 == 'T') spin_conserved = .true. + if(ans5 == 'T') spin_flip = .true. ! Read GF options @@ -154,11 +154,11 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho regGF = .false. 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(answer2 == 'T') linGF = .true. - if(answer3 == 'T') regGF = .true. + if(ans1 == 'T') DIIS_GF = .true. + if(ans2 == 'T') linGF = .true. + if(ans3 == 'T') regGF = .true. if(.not.DIIS_GF) max_diis_GF = 1 ! 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. read(1,*) - read(1,*) maxSCF_GW,thresh_GW,answer1,max_diis_GW,answer2,eta_GW, & - answer3,answer4 + read(1,*) maxSCF_GW,thresh_GW,ans1,max_diis_GW,ans2,eta_GW, & + ans3,ans4 - if(answer1 == 'T') DIIS_GW = .true. - if(answer2 == 'T') linGW = .true. - if(answer3 == 'T') TDA_W = .true. - if(answer4 == 'T') regGW = .true. + if(ans1 == 'T') DIIS_GW = .true. + if(ans2 == 'T') linGW = .true. + if(ans3 == 'T') TDA_W = .true. + if(ans4 == 'T') regGW = .true. if(.not.DIIS_GW) max_diis_GW = 1 ! 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. read(1,*) - read(1,*) maxSCF_GT,thresh_GT,answer1,max_diis_GT,answer2,eta_GT, & - answer3,answer4 + read(1,*) maxSCF_GT,thresh_GT,ans1,max_diis_GT,ans2,eta_GT, & + ans3,ans4 - if(answer1 == 'T') DIIS_GT = .true. - if(answer2 == 'T') linGT = .true. - if(answer3 == 'T') TDA_T = .true. - if(answer4 == 'T') regGT = .true. + if(ans1 == 'T') DIIS_GT = .true. + if(ans2 == 'T') linGT = .true. + if(ans3 == 'T') TDA_T = .true. + if(ans4 == 'T') regGT = .true. if(.not.DIIS_GT) max_diis_GT = 1 ! 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. read(1,*) - read(1,*) answer1,answer2,answer3 + read(1,*) ans1,ans2,ans3 - if(answer1 == 'T') doACFDT = .true. - if(answer2 == 'T') exchange_kernel = .true. - if(answer3 == 'T') doXBS = .true. + if(ans1 == 'T') doACFDT = .true. + if(ans2 == 'T') exchange_kernel = .true. + if(ans3 == 'T') doXBS = .true. ! 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. read(1,*) - read(1,*) answer1,answer2,answer3,answer4,answer5 + read(1,*) ans1,ans2,ans3,ans4,ans5 - if(answer1 == 'T') dophBSE = .true. - if(answer2 == 'T') dophBSE2 = .true. - if(answer3 == 'T') doppBSE = .true. - if(answer4 == 'T') dBSE = .true. - if(answer5 == 'F') dTDA = .false. + if(ans1 == 'T') dophBSE = .true. + if(ans2 == 'T') dophBSE2 = .true. + if(ans3 == 'T') doppBSE = .true. + if(ans4 == 'T') dBSE = .true. + if(ans5 == 'F') dTDA = .false. ! Close file with options