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clean up print excitation energy

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This commit is contained in:
Pierre-Francois Loos 2023-11-22 10:07:23 +01:00
parent f30c5a9cb1
commit ebd00ae525
40 changed files with 163 additions and 173 deletions
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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_energies('DEA-EOM-CCD',3,nVV,Om) call print_excitation_energies('DEA-EOM-CCD','spinorbital',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_energies('DIP-EOM-CCD',3,nOO,Om) call print_excitation_energies('DIP-EOM-CCD','spinorbital',nOO,Om)
end subroutine end subroutine

2
src/CC/EE_EOM_CCD_1h1p.f90
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@ -143,7 +143,7 @@ subroutine EE_EOM_CCD_1h1p(nC,nO,nV,nR,eO,eV,OOVV,OVVO,t)
call quick_sort(Om,order,nS) call quick_sort(Om,order,nS)
call set_order(Z,order,nS,nS) call set_order(Z,order,nS,nS)
call print_excitation_energies('EE-EOM-CCD',3,nS,Om) call print_excitation_energies('EE-EOM-CCD','spinorbital',nS,Om)
end if end if

4
src/CI/RCIS.f90
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@ -57,7 +57,7 @@ subroutine RCIS(dotest,singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_in
endif endif
call diagonalize_matrix(nS,A,Om) call diagonalize_matrix(nS,A,Om)
call print_excitation_energies('CIS@RHF',ispin,nS,Om) call print_excitation_energies('CIS@RHF','singlet',nS,Om)
call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,transpose(A),transpose(A)) call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,transpose(A),transpose(A))
if(dump_trans) then if(dump_trans) then
@ -93,7 +93,7 @@ subroutine RCIS(dotest,singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_in
endif endif
call diagonalize_matrix(nS,A,Om) call diagonalize_matrix(nS,A,Om)
call print_excitation_energies('CIS@RHF',ispin,nS,Om) call print_excitation_energies('CIS@RHF','triplet',nS,Om)
call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,transpose(A),transpose(A)) call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,transpose(A),transpose(A))
if(dump_trans) then if(dump_trans) then

4
src/CI/UCIS.f90
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@ -80,7 +80,7 @@ subroutine UCIS(dotest,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI
call diagonalize_matrix(nS_sc,A_sc,Om_sc) call diagonalize_matrix(nS_sc,A_sc,Om_sc)
A_sc(:,:) = transpose(A_sc) A_sc(:,:) = transpose(A_sc)
call print_excitation_energies('CIS@UHF',5,nS_sc,Om_sc) call print_excitation_energies('CIS@UHF','spin-conserved',nS_sc,Om_sc)
call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, & call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, &
cHF,S,Om_sc,A_sc,A_sc) cHF,S,Om_sc,A_sc,A_sc)
@ -128,7 +128,7 @@ subroutine UCIS(dotest,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI
call diagonalize_matrix(nS_sf,A_sf,Om_sf) call diagonalize_matrix(nS_sf,A_sf,Om_sf)
A_sf(:,:) = transpose(A_sf) A_sf(:,:) = transpose(A_sf)
call print_excitation_energies('CIS@UHF',6,nS_sf,Om_sf) call print_excitation_energies('CIS@UHF','spin-flip',nS_sf,Om_sf)
call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, & call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, &
cHF,S,Om_sf,A_sf,A_sf) cHF,S,Om_sf,A_sf,A_sf)

4
src/GF/GF2_phBSE2.f90
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@ -68,7 +68,7 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
! Compute phBSE2@GF2 excitation energies ! Compute phBSE2@GF2 excitation energies
call phLR(TDA,nS,A_sta,B_sta,EcBSE(ispin),OmBSE,XpY,XmY) call phLR(TDA,nS,A_sta,B_sta,EcBSE(ispin),OmBSE,XpY,XmY)
call print_excitation_energies('phBSE2@GF2',ispin,nS,OmBSE) call print_excitation_energies('phBSE2@GF2','singlet',nS,OmBSE)
call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY) call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY)
! Compute dynamic correction for BSE via perturbation theory ! Compute dynamic correction for BSE via perturbation theory
@ -101,7 +101,7 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
! Compute phBSE2@GF2 excitation energies ! Compute phBSE2@GF2 excitation energies
call phLR(TDA,nS,A_sta,B_sta,EcBSE(ispin),OmBSE,XpY,XmY) call phLR(TDA,nS,A_sta,B_sta,EcBSE(ispin),OmBSE,XpY,XmY)
call print_excitation_energies('phBSE2@GF2',ispin,nS,OmBSE) call print_excitation_energies('phBSE2@GF2','triplet',nS,OmBSE)
call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY) call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY)
! Compute dynamic correction for BSE via perturbation theory ! Compute dynamic correction for BSE via perturbation theory

2
src/GF/GGF2_phBSE2.f90
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@ -60,7 +60,7 @@ subroutine GGF2_phBSE2(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,
! Compute phBSE2@GF2 excitation energies ! Compute phBSE2@GF2 excitation energies
call phLR(TDA,nS,A_sta,B_sta,EcBSE,OmBSE,XpY,XmY) call phLR(TDA,nS,A_sta,B_sta,EcBSE,OmBSE,XpY,XmY)
call print_excitation_energies('phBSE2@GGF2',ispin,nS,OmBSE) call print_excitation_energies('phBSE2@GGF2','spinorbital',nS,OmBSE)
call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY) call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY)
! Compute dynamic correction for BSE via perturbation theory ! Compute dynamic correction for BSE via perturbation theory

4
src/GT/GTpp_phBSE.f90
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@ -139,7 +139,7 @@ subroutine GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,n
call phLR(TDA,nS,Aph,Bph,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE) call phLR(TDA,nS,Aph,Bph,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE)
call print_excitation_energies('phBSE@GTpp',ispin,nS,OmBSE) call print_excitation_energies('phBSE@GTpp','singlet',nS,OmBSE)
call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE) call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE)
! Compute dynamic correction for BSE via renormalized perturbation theory ! Compute dynamic correction for BSE via renormalized perturbation theory
@ -169,7 +169,7 @@ subroutine GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,n
call phLR(TDA,nS,Aph,Bph,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE) call phLR(TDA,nS,Aph,Bph,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE)
call print_excitation_energies('phBSE@GTpp',ispin,nS,OmBSE) call print_excitation_energies('phBSE@GTpp','triplet',nS,OmBSE)
call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE) call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE)
! Compute dynamic correction for BSE via renormalized perturbation theory ! Compute dynamic correction for BSE via renormalized perturbation theory

2
src/GT/RG0T0eh.f90
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@ -113,7 +113,7 @@ subroutine RG0T0eh(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,T
call phLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call phLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
if(print_T) call print_excitation_energies('phRPA@HF',ispin,nS,Om) if(print_T) call print_excitation_energies('phRPA@RHF','triplet',nS,Om)
!--------------------------! !--------------------------!
! Compute spectral weights ! ! Compute spectral weights !

8
src/GT/RG0T0pp.f90
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@ -128,8 +128,8 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d
deallocate(Bpp,Cpp,Dpp) deallocate(Bpp,Cpp,Dpp)
call print_excitation_energies('ppRPA@HF (N+2)',iblock,nVVs,Om1s(:)) call print_excitation_energies('ppRPA@RHF','2p (alpha-beta)',nVVs,Om1s(:))
call print_excitation_energies('ppRPA@HF (N-2)',iblock,nOOs,Om2s(:)) call print_excitation_energies('ppRPA@RHF','2h (alpha-beta)',nOOs,Om2s(:))
!---------------------------------------------- !----------------------------------------------
! alpha-alpha block ! alpha-alpha block
@ -151,8 +151,8 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d
deallocate(Bpp,Cpp,Dpp) deallocate(Bpp,Cpp,Dpp)
call print_excitation_energies('ppRPA (N+2)',iblock,nVVt,Om1t) call print_excitation_energies('ppRPA@RHF','2p (alpha-alpha)',nVVt,Om1t)
call print_excitation_energies('ppRPA (N-2)',iblock,nOOt,Om2t) call print_excitation_energies('ppRPA@RHF','2h (alpha-beta)',nOOt,Om2t)
!---------------------------------------------- !----------------------------------------------
! Compute excitation densities ! Compute excitation densities

12
src/GT/UG0T0pp.f90
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@ -116,8 +116,8 @@ subroutine UG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,
call ppULR(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPab,nHaa,nHab,nHbb,nHab,1d0,eHF,ERI_aaaa, & call ppULR(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPab,nHaa,nHab,nHbb,nHab,1d0,eHF,ERI_aaaa, &
ERI_aabb,ERI_bbbb,Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,EcRPA(ispin)) ERI_aabb,ERI_bbbb,Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,EcRPA(ispin))
call print_excitation_energies('ppRPA@HF (N+2)',iblock,nPab,Om1ab(:)) call print_excitation_energies('ppRPA@UHF','2p (alpha-beta)',nPab,Om1ab(:))
call print_excitation_energies('ppRPA@HF (N-2)',iblock,nHab,Om2ab(:)) call print_excitation_energies('ppRPA@UHF','2h (alpha-beta)',nHab,Om2ab(:))
!---------------------------------------------- !----------------------------------------------
! alpha-alpha block ! alpha-alpha block
@ -131,8 +131,8 @@ subroutine UG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,
call ppULR(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPaa,nHaa,nHab,nHbb,nHaa,1d0,eHF,ERI_aaaa, & call ppULR(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPaa,nHaa,nHab,nHbb,nHaa,1d0,eHF,ERI_aaaa, &
ERI_aabb,ERI_bbbb,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,EcRPA(ispin)) ERI_aabb,ERI_bbbb,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,EcRPA(ispin))
call print_excitation_energies('ppRPA@HF (N+2)',iblock,nPaa,Om1aa(:)) call print_excitation_energies('ppRPA@UHF','2p (alpha-alpha)',nPaa,Om1aa(:))
call print_excitation_energies('ppRPA@HF (N-2)',iblock,nHaa,Om2aa(:)) call print_excitation_energies('ppRPA@UHF','2h (alpha-alpha)',nHaa,Om2aa(:))
!---------------------------------------------- !----------------------------------------------
! beta-beta block ! beta-beta block
@ -146,8 +146,8 @@ subroutine UG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,
call ppULR(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPbb,nHaa,nHab,nHbb,nHbb,1d0,eHF,ERI_aaaa, & call ppULR(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPbb,nHaa,nHab,nHbb,nHbb,1d0,eHF,ERI_aaaa, &
ERI_aabb,ERI_bbbb,Om1bb,X1bb,Y1bb,Om2bb,X2bb,Y2bb,EcRPA(ispin)) ERI_aabb,ERI_bbbb,Om1bb,X1bb,Y1bb,Om2bb,X2bb,Y2bb,EcRPA(ispin))
call print_excitation_energies('ppRPA@HF (N+2)',iblock,nPbb,Om1bb(:)) call print_excitation_energies('ppRPA@UHF','2p (beta-beta)',nPbb,Om1bb(:))
call print_excitation_energies('ppRPA@HF (N-2)',iblock,nHbb,Om2bb(:)) call print_excitation_energies('ppRPA@UHF','2h (beta-beta)',nHbb,Om2bb(:))
!---------------------------------------------- !----------------------------------------------
! Compute T-matrix version of the self-energy ! Compute T-matrix version of the self-energy

2
src/GT/evRGTeh.f90
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@ -127,7 +127,7 @@ subroutine evRGTeh(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,d
call phLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call phLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
if(print_T) call print_excitation_energies('phRPA@GTeh',ispin,nS,Om) if(print_T) call print_excitation_energies('phRPA@RHF','triplet',nS,Om)
! Compute spectral weights ! Compute spectral weights

2
src/GT/qsRGTeh.f90
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@ -178,7 +178,7 @@ subroutine qsRGTeh(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,d
call phLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call phLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
if(print_T) call print_excitation_energies('phRPA@qsGTeh',ispin,nS,Om) if(print_T) call print_excitation_energies('phRPA@RHF','triplet',nS,Om)
! Compute correlation part of the self-energy ! Compute correlation part of the self-energy

2
src/GW/GG0W0.f90
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@ -103,7 +103,7 @@ subroutine GG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
if(print_W) call print_excitation_energies('phRPA@GHF',ispin,nS,Om) if(print_W) call print_excitation_energies('phRPA@GHF','spinorbital',nS,Om)
!--------------------------! !--------------------------!
! Compute spectral weights ! ! Compute spectral weights !

2
src/GW/GGW_phBSE.f90
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@ -109,7 +109,7 @@ subroutine GGW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,di
call phLR(TDA,nS,Aph,Bph,EcBSE,OmBSE,XpY_BSE,XmY_BSE) call phLR(TDA,nS,Aph,Bph,EcBSE,OmBSE,XpY_BSE,XmY_BSE)
call print_excitation_energies('phBSE@GGW',ispin,nS,OmBSE) call print_excitation_energies('phBSE@GGW','spinorbital',nS,OmBSE)
call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE) call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE)
!----------------------------------------------------! !----------------------------------------------------!

4
src/GW/GW_phBSE.f90
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@ -117,7 +117,7 @@ subroutine GW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,
call phLR(TDA,nS,Aph,Bph,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE) call phLR(TDA,nS,Aph,Bph,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE)
call print_excitation_energies('phBSE@GW',ispin,nS,OmBSE) call print_excitation_energies('phBSE@RGW','singlet',nS,OmBSE)
call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE) call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE)
!----------------------------------------------------! !----------------------------------------------------!
@ -149,7 +149,7 @@ subroutine GW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,
call phLR(TDA,nS,Aph,Bph,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE) call phLR(TDA,nS,Aph,Bph,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE)
call print_excitation_energies('phBSE@GW',ispin,nS,OmBSE) call print_excitation_energies('phBSE@RGW','triplet',nS,OmBSE)
call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE) call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE)
!------------------------------------------------- !-------------------------------------------------

2
src/GW/RG0W0.f90
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@ -106,7 +106,7 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
if(print_W) call print_excitation_energies('phRPA@RHF',ispin,nS,Om) if(print_W) call print_excitation_energies('phRPA@RHF','singlet',nS,Om)
!--------------------------! !--------------------------!
! Compute spectral weights ! ! Compute spectral weights !

2
src/GW/SRG_qsGW.f90
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@ -195,7 +195,7 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
tlr = tlr + tlr2 -tlr1 tlr = tlr + tlr2 -tlr1
if(print_W) call print_excitation_energies('phRPA@SRG-qsGW',ispin,nS,Om) if(print_W) call print_excitation_energies('phRPA@RGW','singlet',nS,Om)
! Compute correlation part of the self-energy ! Compute correlation part of the self-energy

2
src/GW/UG0W0.f90
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@ -115,7 +115,7 @@ subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTD
call phULR(TDA_W,nSa,nSb,nSt,Aph,Bph,EcRPA,Om,XpY,XmY) call phULR(TDA_W,nSa,nSb,nSt,Aph,Bph,EcRPA,Om,XpY,XmY)
if(print_W) call print_excitation_energies('phRPA@UHF',5,nSt,Om) if(print_W) call print_excitation_energies('phRPA@UHF','spin-conserved',nSt,Om)
!----------------------! !----------------------!
! Excitation densities ! ! Excitation densities !

4
src/GW/UGW_phBSE.f90
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@ -100,7 +100,7 @@ subroutine UGW_phBSE(TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta, &
call phULR(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, & call phULR(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcBSE(ispin),OmBSE_sc,XpY_BSE_sc,XmY_BSE_sc) eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcBSE(ispin),OmBSE_sc,XpY_BSE_sc,XmY_BSE_sc)
call print_excitation_energies('phBSE@UGW',5,nS_sc,OmBSE_sc) call print_excitation_energies('phBSE@UGW','spin-conserved',nS_sc,OmBSE_sc)
call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, & call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, &
cW,S,OmBSE_sc,XpY_BSE_sc,XmY_BSE_sc) cW,S,OmBSE_sc,XpY_BSE_sc,XmY_BSE_sc)
@ -136,7 +136,7 @@ subroutine UGW_phBSE(TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta, &
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcBSE(ispin), & eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcBSE(ispin), &
OmBSE_sf,XpY_BSE_sf,XmY_BSE_sf) OmBSE_sf,XpY_BSE_sf,XmY_BSE_sf)
call print_excitation_energies('phBSE@UGW',6,nS_sf,OmBSE_sf) call print_excitation_energies('phBSE@UGW','spin-flip',nS_sf,OmBSE_sf)
call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, & call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, &
cW,S,OmBSE_sf,XpY_BSE_sf,XmY_BSE_sf) cW,S,OmBSE_sf,XpY_BSE_sf,XmY_BSE_sf)

2
src/GW/qsGGW.f90
View File

@ -257,7 +257,7 @@ subroutine qsGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas2,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph) if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas2,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
if(print_W) call print_excitation_energies('phRPA@qsGGW',ispin,nS,Om) if(print_W) call print_excitation_energies('phRPA@GGW','spinorbital',nS,Om)
! Compute correlation part of the self-energy ! Compute correlation part of the self-energy

2
src/GW/qsRGW.f90
View File

@ -180,7 +180,7 @@ subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph) if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
if(print_W) call print_excitation_energies('phRPA@qsRGW',ispin,nS,Om) if(print_W) call print_excitation_energies('phRPA@RGW','singlet',nS,Om)
! Compute correlation part of the self-energy ! Compute correlation part of the self-energy

4
src/HF/print_GHF.f90
View File

@ -130,8 +130,8 @@ subroutine print_GHF(nBas,nBas2,nO,eHF,C,S,ENuc,ET,EV,EJ,EK,EGHF,dipole)
write(*,'(A33,1X,F16.6)') ' <Sz> = ',Sz write(*,'(A33,1X,F16.6)') ' <Sz> = ',Sz
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A33,1X,F16.6)') ' <Sx^2+Sy^2> = ',S2 - Sz2 write(*,'(A33,1X,F16.6)') ' <Sx^2+Sy^2> = ',S2 - Sz2
write(*,'(A33,1X,F16.6)') ' <Sz**2> = ',Sz2 write(*,'(A33,1X,F16.6)') ' <Sz^2> = ',Sz2
write(*,'(A33,1X,F16.6)') ' <S**2> = ',S2 write(*,'(A33,1X,F16.6)') ' <S^2> = ',S2
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A36)') ' Dipole moment (Debye) ' write(*,'(A36)') ' Dipole moment (Debye) '
write(*,'(10X,4A10)') 'X','Y','Z','Tot.' write(*,'(10X,4A10)') 'X','Y','Z','Tot.'

4
src/HF/print_RHF.f90
View File

@ -60,8 +60,8 @@ subroutine print_RHF(nBas,nO,eHF,cHF,ENuc,ET,EV,EJ,EK,ERHF,dipole)
write(*,'(A33,1X,F16.6,A3)') ' HF LUMO energy = ',eHF(LUMO)*HaToeV,' eV' write(*,'(A33,1X,F16.6,A3)') ' HF LUMO energy = ',eHF(LUMO)*HaToeV,' eV'
write(*,'(A33,1X,F16.6,A3)') ' HF HOMO-LUMO gap = ',Gap*HaToeV,' eV' write(*,'(A33,1X,F16.6,A3)') ' HF HOMO-LUMO gap = ',Gap*HaToeV,' eV'
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A33,1X,F16.6)') ' S = ',S write(*,'(A33,1X,F16.6)') ' <Sz> = ',S
write(*,'(A33,1X,F16.6)') ' <S**2> = ',S2 write(*,'(A33,1X,F16.6)') ' <S^2> = ',S2
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A36)') ' Dipole moment (Debye) ' write(*,'(A36)') ' Dipole moment (Debye) '
write(*,'(10X,4A10)') 'X','Y','Z','Tot.' write(*,'(10X,4A10)') 'X','Y','Z','Tot.'

62
src/HF/print_ROHF.f90
View File

@ -53,42 +53,42 @@ subroutine print_ROHF(nBas,nO,eHF,c,ENuc,ET,EV,EJ,Ex,EROHF,dipole)
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40)') ' Summary ' write(*,'(A40)') ' Summary '
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,1X,F16.10,A3)') ' One-electron energy: ',sum(ET(:)) + sum(EV(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' One-electron energy = ',sum(ET) + sum(EV),' au'
write(*,'(A40,1X,F16.10,A3)') ' One-electron a energy: ',ET(1) + EV(1),' au' write(*,'(A40,1X,F16.10,A3)') ' One-electron a energy = ',ET(1) + EV(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' One-electron b energy: ',ET(2) + EV(2),' au' write(*,'(A40,1X,F16.10,A3)') ' One-electron b energy = ',ET(2) + EV(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Kinetic energy: ',sum(ET(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' Kinetic energy = ',sum(ET),' au'
write(*,'(A40,1X,F16.10,A3)') ' Kinetic a energy: ',ET(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Kinetic a energy = ',ET(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Kinetic b energy: ',ET(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Kinetic b energy = ',ET(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Potential energy: ',sum(EV(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' Potential energy = ',sum(EV),' au'
write(*,'(A40,1X,F16.10,A3)') ' Potential a energy: ',EV(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Potential a energy = ',EV(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Potential b energy: ',EV(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Potential b energy = ',EV(2),' au'
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron energy: ',sum(EJ(:)) + sum(Ex(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' Two-electron energy = ',sum(EJ) + sum(Ex),' au'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron aa energy: ',EJ(1) + Ex(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Two-electron aa energy = ',EJ(1) + Ex(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron ab energy: ',EJ(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Two-electron ab energy = ',EJ(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron bb energy: ',EJ(3) + Ex(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Two-electron bb energy = ',EJ(3) + Ex(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Hartree energy: ',sum(EJ(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' Hartree energy = ',sum(EJ),' au'
write(*,'(A40,1X,F16.10,A3)') ' Hartree aa energy: ',EJ(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Hartree aa energy = ',EJ(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Hartree ab energy: ',EJ(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Hartree ab energy = ',EJ(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Hartree bb energy: ',EJ(3),' au' write(*,'(A40,1X,F16.10,A3)') ' Hartree bb energy = ',EJ(3),' au'
write(*,'(A40,1X,F16.10,A3)') ' Exchange energy: ',sum(Ex(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' Exchange energy = ',sum(Ex),' au'
write(*,'(A40,1X,F16.10,A3)') ' Exchange a energy: ',Ex(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Exchange a energy = ',Ex(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Exchange b energy: ',Ex(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Exchange b energy = ',Ex(2),' au'
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',EROHF,' au' write(*,'(A40,1X,F16.10,A3)') ' Electronic energy = ',EROHF,' au'
write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au' write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion = ',ENuc,' au'
write(*,'(A40,1X,F16.10,A3)') ' ROHF energy: ',EROHF + ENuc,' au' write(*,'(A40,1X,F16.10,A3)') ' ROHF energy = ',EROHF + ENuc,' au'
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,1X,F16.6,A3)') ' ROHF HOMO a energy:',HOMO(1)*HatoeV,' eV' write(*,'(A40,1X,F16.6,A3)') ' ROHF HOMO a energy = ',HOMO(1)*HatoeV,' eV'
write(*,'(A40,1X,F16.6,A3)') ' ROHF LUMO a energy:',LUMO(1)*HatoeV,' eV' write(*,'(A40,1X,F16.6,A3)') ' ROHF LUMO a energy = ',LUMO(1)*HatoeV,' eV'
write(*,'(A40,1X,F16.6,A3)') ' ROHF HOMOa-LUMOa gap:',Gap(1)*HatoeV,' eV' write(*,'(A40,1X,F16.6,A3)') ' ROHF HOMOa-LUMOa gap = ',Gap(1)*HatoeV,' eV'
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,1X,F16.6,A3)') ' ROHF HOMO b energy:',HOMO(2)*HatoeV,' eV' write(*,'(A40,1X,F16.6,A3)') ' ROHF HOMO b energy = ',HOMO(2)*HatoeV,' eV'
write(*,'(A40,1X,F16.6,A3)') ' ROHF LUMO b energy:',LUMO(2)*HatoeV,' eV' write(*,'(A40,1X,F16.6,A3)') ' ROHF LUMO b energy = ',LUMO(2)*HatoeV,' eV'
write(*,'(A40,1X,F16.6,A3)') ' ROHF HOMOb-LUMOb gap:',Gap(2)*HatoeV,' eV' write(*,'(A40,1X,F16.6,A3)') ' ROHF HOMOb-LUMOb gap = ',Gap(2)*HatoeV,' eV'
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,1X,F16.6)') ' S :',2d0*S + 1d0 write(*,'(A40,1X,F16.6)') ' <Sz> = ',S
write(*,'(A40,1X,F16.6)') ' <S**2> :',S2 write(*,'(A40,1X,F16.6)') ' <S^2> = ',S2
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,'(A45)') ' Dipole moment (Debye) ' write(*,'(A45)') ' Dipole moment (Debye) '
write(*,'(19X,4A10)') 'X','Y','Z','Tot.' write(*,'(19X,4A10)') 'X','Y','Z','Tot.'

12
src/HF/print_UHF.f90
View File

@ -61,25 +61,25 @@ subroutine print_UHF(nBas,nO,Ov,eHF,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole)
write(*,'(A60)') '---------------------------------------------' write(*,'(A60)') '---------------------------------------------'
write(*,'(A40)') ' Summary ' write(*,'(A40)') ' Summary '
write(*,'(A60)') '---------------------------------------------' write(*,'(A60)') '---------------------------------------------'
write(*,'(A40,1X,F16.10,A3)') ' One-electron energy = ',sum(ET(:)) + sum(EV(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' One-electron energy = ',sum(ET) + sum(EV),' au'
write(*,'(A40,1X,F16.10,A3)') ' One-electron a energy = ',ET(1) + EV(1),' au' write(*,'(A40,1X,F16.10,A3)') ' One-electron a energy = ',ET(1) + EV(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' One-electron b energy = ',ET(2) + EV(2),' au' write(*,'(A40,1X,F16.10,A3)') ' One-electron b energy = ',ET(2) + EV(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Kinetic energy = ',sum(ET(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' Kinetic energy = ',sum(ET),' au'
write(*,'(A40,1X,F16.10,A3)') ' Kinetic a energy = ',ET(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Kinetic a energy = ',ET(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Kinetic b energy = ',ET(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Kinetic b energy = ',ET(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Potential energy = ',sum(EV(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' Potential energy = ',sum(EV),' au'
write(*,'(A40,1X,F16.10,A3)') ' Potential a energy = ',EV(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Potential a energy = ',EV(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Potential b energy = ',EV(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Potential b energy = ',EV(2),' au'
write(*,'(A60)') '---------------------------------------------' write(*,'(A60)') '---------------------------------------------'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron energy = ',sum(EJ(:)) + sum(Ex(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' Two-electron energy = ',sum(EJ) + sum(Ex),' au'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron aa energy = ',EJ(1) + Ex(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Two-electron aa energy = ',EJ(1) + Ex(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron ab energy = ',EJ(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Two-electron ab energy = ',EJ(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron bb energy = ',EJ(3) + Ex(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Two-electron bb energy = ',EJ(3) + Ex(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Hartree energy = ',sum(EJ(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' Hartree energy = ',sum(EJ),' au'
write(*,'(A40,1X,F16.10,A3)') ' Hartree aa energy = ',EJ(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Hartree aa energy = ',EJ(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Hartree ab energy = ',EJ(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Hartree ab energy = ',EJ(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Hartree bb energy = ',EJ(3),' au' write(*,'(A40,1X,F16.10,A3)') ' Hartree bb energy = ',EJ(3),' au'
write(*,'(A40,1X,F16.10,A3)') ' Exchange energy = ',sum(Ex(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' Exchange energy = ',sum(Ex),' au'
write(*,'(A40,1X,F16.10,A3)') ' Exchange a energy = ',Ex(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Exchange a energy = ',Ex(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Exchange b energy = ',Ex(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Exchange b energy = ',Ex(2),' au'
write(*,'(A60)') '---------------------------------------------' write(*,'(A60)') '---------------------------------------------'

59
src/LR/phULR_A.f90
View File

@ -39,9 +39,9 @@ subroutine phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,eHF,ERI_aaaa,E
delta_dRPA = 0d0 delta_dRPA = 0d0
if(dRPA) delta_dRPA = 1d0 if(dRPA) delta_dRPA = 1d0
!----------------------------------------------- !----------------------------------------------
! Build A matrix for spin-conserving transitions ! Build A matrix for spin-conserved transitions
!----------------------------------------------- !----------------------------------------------
if(ispin == 1) then if(ispin == 1) then
@ -59,10 +59,10 @@ subroutine phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,eHF,ERI_aaaa,E
Aph(ia,jb) = (eHF(a,1) - eHF(i,1))*Kronecker_delta(i,j)*Kronecker_delta(a,b) & Aph(ia,jb) = (eHF(a,1) - eHF(i,1))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
+ lambda*ERI_aaaa(i,b,a,j) - (1d0 - delta_dRPA)*lambda*ERI_aaaa(i,b,j,a) + lambda*ERI_aaaa(i,b,a,j) - (1d0 - delta_dRPA)*lambda*ERI_aaaa(i,b,j,a)
end do end do
end do end do
end do end do
end do end do
! aabb block ! aabb block
@ -77,10 +77,10 @@ subroutine phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,eHF,ERI_aaaa,E
Aph(ia,nSa+jb) = lambda*ERI_aabb(i,b,a,j) Aph(ia,nSa+jb) = lambda*ERI_aabb(i,b,a,j)
end do end do
end do end do
end do end do
end do end do
! bbaa block ! bbaa block
@ -95,10 +95,10 @@ subroutine phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,eHF,ERI_aaaa,E
Aph(nSa+ia,jb) = lambda*ERI_aabb(b,i,j,a) Aph(nSa+ia,jb) = lambda*ERI_aabb(b,i,j,a)
end do end do
end do end do
end do end do
end do end do
! bbbb block ! bbbb block
@ -114,16 +114,16 @@ subroutine phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,eHF,ERI_aaaa,E
Aph(nSa+ia,nSa+jb) = (eHF(a,2) - eHF(i,2))*Kronecker_delta(i,j)*Kronecker_delta(a,b) & Aph(nSa+ia,nSa+jb) = (eHF(a,2) - eHF(i,2))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
+ lambda*ERI_bbbb(i,b,a,j) - (1d0 - delta_dRPA)*lambda*ERI_bbbb(i,b,j,a) + lambda*ERI_bbbb(i,b,a,j) - (1d0 - delta_dRPA)*lambda*ERI_bbbb(i,b,j,a)
end do end do
end do end do
end do end do
end do end do
end if end if
!----------------------------------------------- !-----------------------------------------
! Build A matrix for spin-flip transitions ! Build A matrix for spin-flip transitions
!----------------------------------------------- !-----------------------------------------
if(ispin == 2) then if(ispin == 2) then
@ -141,10 +141,10 @@ subroutine phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,eHF,ERI_aaaa,E
jb = jb + 1 jb = jb + 1
Aph(ia,jb) = (eHF(a,2) - eHF(i,1))*Kronecker_delta(i,j)*Kronecker_delta(a,b) & Aph(ia,jb) = (eHF(a,2) - eHF(i,1))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
- (1d0 - delta_dRPA)*lambda*ERI_aabb(i,b,j,a) - (1d0 - delta_dRPA)*lambda*ERI_aabb(i,b,j,a)
end do end do
end do end do
end do end do
end do end do
! baba block ! baba block
@ -160,12 +160,11 @@ subroutine phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,eHF,ERI_aaaa,E
Aph(nSa+ia,nSa+jb) = (eHF(a,1) - eHF(i,2))*Kronecker_delta(i,j)*Kronecker_delta(a,b) & Aph(nSa+ia,nSa+jb) = (eHF(a,1) - eHF(i,2))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
- (1d0 - delta_dRPA)*lambda*ERI_aabb(b,i,a,j) - (1d0 - delta_dRPA)*lambda*ERI_aabb(b,i,a,j)
end do end do
end do end do
end do end do
end do end do
end if end if
end subroutine end subroutine

48
src/LR/phULR_B.f90
View File

@ -57,10 +57,10 @@ subroutine phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,ERI_aaaa,ERI_a
Bph(ia,jb) = lambda*ERI_aaaa(i,j,a,b) - (1d0 - delta_dRPA)*lambda*ERI_aaaa(i,j,b,a) Bph(ia,jb) = lambda*ERI_aaaa(i,j,a,b) - (1d0 - delta_dRPA)*lambda*ERI_aaaa(i,j,b,a)
end do end do
end do end do
end do end do
end do end do
! aabb block ! aabb block
@ -75,10 +75,10 @@ subroutine phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,ERI_aaaa,ERI_a
Bph(ia,nSa+jb) = lambda*ERI_aabb(i,j,a,b) Bph(ia,nSa+jb) = lambda*ERI_aabb(i,j,a,b)
end do end do
end do end do
end do end do
end do end do
! bbaa block ! bbaa block
@ -93,10 +93,10 @@ subroutine phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,ERI_aaaa,ERI_a
Bph(nSa+ia,jb) = lambda*ERI_aabb(j,i,b,a) Bph(nSa+ia,jb) = lambda*ERI_aabb(j,i,b,a)
end do end do
end do end do
end do end do
end do end do
! bbbb block ! bbbb block
@ -111,10 +111,10 @@ subroutine phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,ERI_aaaa,ERI_a
Bph(nSa+ia,nSa+jb) = lambda*ERI_bbbb(i,j,a,b) - (1d0 - delta_dRPA)*lambda*ERI_bbbb(i,j,b,a) Bph(nSa+ia,nSa+jb) = lambda*ERI_bbbb(i,j,a,b) - (1d0 - delta_dRPA)*lambda*ERI_bbbb(i,j,b,a)
end do end do
end do end do
end do end do
end do end do
end if end if
@ -139,10 +139,10 @@ subroutine phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,ERI_aaaa,ERI_a
Bph(ia,nSa+jb) = - (1d0 - delta_dRPA)*lambda*ERI_aabb(i,j,b,a) Bph(ia,nSa+jb) = - (1d0 - delta_dRPA)*lambda*ERI_aabb(i,j,b,a)
end do end do
end do end do
end do end do
end do end do
! baab block ! baab block
@ -157,10 +157,10 @@ subroutine phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,ERI_aaaa,ERI_a
Bph(nSa+ia,jb) = - (1d0 - delta_dRPA)*lambda*ERI_aabb(j,i,a,b) Bph(nSa+ia,jb) = - (1d0 - delta_dRPA)*lambda*ERI_aabb(j,i,a,b)
end do end do
end do end do
end do end do
end do end do
end if end if

23
src/LR/print_excitation_energies.f90
View File

@ -1,4 +1,4 @@
subroutine print_excitation_energies(method,ispin,nS,Om) subroutine print_excitation_energies(method,manifold,nS,Om)
! Print excitation energies for a given spin manifold ! Print excitation energies for a given spin manifold
@ -8,36 +8,27 @@ subroutine print_excitation_energies(method,ispin,nS,Om)
! Input variables ! Input variables
character(len=*),intent(in) :: method character(len=*),intent(in) :: method
integer,intent(in) :: ispin character(len=*),intent(in) :: manifold
integer,intent(in) :: nS integer,intent(in) :: nS
double precision,intent(in) :: Om(nS) double precision,intent(in) :: Om(nS)
! Local variables ! Local variables
character(len=20) :: spin_manifold
integer,parameter :: maxS = 20 integer,parameter :: maxS = 20
integer :: ia integer :: m
if(ispin == 1) spin_manifold = 'singlet'
if(ispin == 2) spin_manifold = 'triplet'
if(ispin == 3) spin_manifold = 'alpha-beta'
if(ispin == 4) spin_manifold = 'alpha-alpha'
if(ispin == 5) spin_manifold = 'spin-conserved'
if(ispin == 6) spin_manifold = 'spin-flip'
if(ispin == 7) spin_manifold = 'beta-beta'
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------' write(*,*)'-------------------------------------------------------------'
write(*,'(1X,A15,A15,A15,A9)') trim(method),' calculation: ',trim(spin_manifold),' manifold' write(*,'(1X,A15,A15,A15,A9)') trim(method),' calculation: ',trim(manifold),' manifold'
write(*,*)'-------------------------------------------------------------' write(*,*)'-------------------------------------------------------------'
write(*,'(1X,A1,1X,A5,1X,A1,1X,A23,1X,A1,1X,A23,1X,A1,1X)') & write(*,'(1X,A1,1X,A5,1X,A1,1X,A23,1X,A1,1X,A23,1X,A1,1X)') &
'|','State','|',' Excitation energy (au) ','|',' Excitation energy (eV) ','|' '|','State','|',' Excitation energy (au) ','|',' Excitation energy (eV) ','|'
write(*,*)'-------------------------------------------------------------' write(*,*)'-------------------------------------------------------------'
do ia=1,min(maxS,nS) do m=1,min(maxS,nS)
write(*,'(1X,A1,1X,I5,1X,A1,1X,F23.6,1X,A1,1X,F23.6,1X,A1,1X)') & write(*,'(1X,A1,1X,I5,1X,A1,1X,F23.6,1X,A1,1X,F23.6,1X,A1,1X)') &
'|',ia,'|',Om(ia),'|',Om(ia)*HaToeV,'|' '|',m,'|',Om(m),'|',Om(m)*HaToeV,'|'
enddo end do
write(*,*)'-------------------------------------------------------------' write(*,*)'-------------------------------------------------------------'
write(*,*) write(*,*)

2
src/RPA/crGRPA.f90
View File

@ -65,7 +65,7 @@ subroutine crGRPA(dotest,TDA,nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,-1d0,ERI,Bph) if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,-1d0,ERI,Bph)
call phLR(TDA,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call phLR(TDA,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
call print_excitation_energies('crRPA@GHF',ispin,nS,Om) call print_excitation_energies('crRPA@GHF','spinorbital',nS,Om)
call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY) call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
write(*,*) write(*,*)

4
src/RPA/crRRPA.f90
View File

@ -73,7 +73,7 @@ subroutine crRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,-1d0,ERI,Bph) if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,-1d0,ERI,Bph)
call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
call print_excitation_energies('crRPA@RHF',ispin,nS,Om) call print_excitation_energies('crRPA@RHF','singlet',nS,Om)
call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY) call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
endif endif
@ -88,7 +88,7 @@ subroutine crRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,-1d0,ERI,Bph) if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,-1d0,ERI,Bph)
call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
call print_excitation_energies('crRPA@HF',ispin,nS,Om) call print_excitation_energies('crRPA@HF','triplet',nS,Om)
call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY) call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
endif endif

2
src/RPA/phGRPA.f90
View File

@ -65,7 +65,7 @@ subroutine phGRPA(dotest,TDA,nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
call phLR(TDA,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call phLR(TDA,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
call print_excitation_energies('phRPA@GHF',ispin,nS,Om) call print_excitation_energies('phRPA@GHF','spinorbital',nS,Om)
call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY) call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
write(*,*) write(*,*)

2
src/RPA/phGRPAx.f90
View File

@ -65,7 +65,7 @@ subroutine phGRPAx(dotest,TDA,nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
call phLR(TDA,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call phLR(TDA,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
call print_excitation_energies('phRPAx@GHF',ispin,nS,Om) call print_excitation_energies('phRPAx@GHF','spinorbital',nS,Om)
call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY) call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
write(*,*) write(*,*)

4
src/RPA/phRRPA.f90
View File

@ -73,7 +73,7 @@ subroutine phRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
call print_excitation_energies('phRPA@RHF',ispin,nS,Om) call print_excitation_energies('phRPA@RHF','singlet',nS,Om)
call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY) call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
endif endif
@ -88,7 +88,7 @@ subroutine phRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
call print_excitation_energies('phRPA@RHF',ispin,nS,Om) call print_excitation_energies('phRPA@RHF','triplet',nS,Om)
call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY) call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
endif endif

4
src/RPA/phRRPAx.f90
View File

@ -74,7 +74,7 @@ subroutine phRRPAx(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
call print_excitation_energies('phRPAx@HF',ispin,nS,Om) call print_excitation_energies('phRPAx@HF','singlet',nS,Om)
call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY) call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
endif endif
@ -89,7 +89,7 @@ subroutine phRRPAx(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
call print_excitation_energies('phRPAx@HF',ispin,nS,Om) call print_excitation_energies('phRPAx@HF','triplet',nS,Om)
call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY) call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
endif endif

6
src/RPA/phURPA.f90
View File

@ -50,7 +50,7 @@ subroutine phURPA(dotest,TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nB
double precision :: EcRPA(nspin) double precision :: EcRPA(nspin)
! Hello world ! Hello world
write(*,*) write(*,*)
write(*,*)'***********************************' write(*,*)'***********************************'
write(*,*)'* Unrestricted ph-RPA Calculation *' write(*,*)'* Unrestricted ph-RPA Calculation *'
@ -87,7 +87,7 @@ subroutine phURPA(dotest,TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nB
if(.not.TDA) call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph) if(.not.TDA) call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
call phULR(TDA,nSa,nSb,nSt,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) call phULR(TDA,nSa,nSb,nSt,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
call print_excitation_energies('phRPA@UHF',5,nSt,Om) call print_excitation_energies('phRPA@UHF','spin-flip',nSt,Om)
call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipole_int_aa,dipole_int_bb,c,S,Om,XpY,XmY) call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipole_int_aa,dipole_int_bb,c,S,Om,XpY,XmY)
deallocate(Aph,Bph,Om,XpY,XmY) deallocate(Aph,Bph,Om,XpY,XmY)
@ -112,7 +112,7 @@ subroutine phURPA(dotest,TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nB
if(.not.TDA) call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph) if(.not.TDA) call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
call phULR(TDA,nSa,nSa,nSt,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) call phULR(TDA,nSa,nSa,nSt,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
call print_excitation_energies('phRPA@UHF',6,nSt,Om) call print_excitation_energies('phRPA@UHF','spin-conserved',nSt,Om)
call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipole_int_aa,dipole_int_bb,c,S,Om,XpY,XmY) call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipole_int_aa,dipole_int_bb,c,S,Om,XpY,XmY)
deallocate(Aph,Bph,Om,XpY,XmY) deallocate(Aph,Bph,Om,XpY,XmY)

4
src/RPA/phURPAx.f90
View File

@ -87,7 +87,7 @@ subroutine phURPAx(dotest,TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,n
if(.not.TDA) call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph) if(.not.TDA) call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
call phULR(TDA,nSa,nSb,nSt,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) call phULR(TDA,nSa,nSb,nSt,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
call print_excitation_energies('phRPA@UHF',5,nSt,Om) call print_excitation_energies('phRPA@UHF','spin-conserved',nSt,Om)
call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipole_int_aa,dipole_int_bb,c,S,Om,XpY,XmY) call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipole_int_aa,dipole_int_bb,c,S,Om,XpY,XmY)
deallocate(Aph,Bph,Om,XpY,XmY) deallocate(Aph,Bph,Om,XpY,XmY)
@ -112,7 +112,7 @@ subroutine phURPAx(dotest,TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,n
if(.not.TDA) call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph) if(.not.TDA) call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
call phULR(TDA,nSa,nSa,nSt,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) call phULR(TDA,nSa,nSa,nSt,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
call print_excitation_energies('phRPA@UHF',6,nSt,Om) call print_excitation_energies('phRPA@UHF','spin-flip',nSt,Om)
call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipole_int_aa,dipole_int_bb,c,S,Om,XpY,XmY) call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipole_int_aa,dipole_int_bb,c,S,Om,XpY,XmY)
deallocate(Aph,Bph,Om,XpY,XmY) deallocate(Aph,Bph,Om,XpY,XmY)

4
src/RPA/ppGRPA.f90
View File

@ -66,8 +66,8 @@ subroutine ppGRPA(dotest,TDA,nBas,nC,nO,nV,nR,ENuc,EGHF,ERI,dipole_int,eHF)
! call print_transition_vectors_pp(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2) ! call print_transition_vectors_pp(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
call print_excitation_energies('ppRPA@GHF (N+2)',ispin,nVV,Om1) call print_excitation_energies('ppRPA@GHF','2p (spinorbital)',nVV,Om1)
call print_excitation_energies('ppRPA@GHF (N-2)',ispin,nOO,Om2) call print_excitation_energies('ppRPA@GHF','2h (spinorbital)',nOO,Om2)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'

8
src/RPA/ppRRPA.f90
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@ -78,8 +78,8 @@ subroutine ppRRPA(dotest,TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,EHF,E
! call print_transition_vectors_pp(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2) ! call print_transition_vectors_pp(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
call print_excitation_energies('ppRPA@HF (N+2)',ispin,nVV,Om1) call print_excitation_energies('ppRPA@RHF','2p (singlet)',nVV,Om1)
call print_excitation_energies('ppRPA@HF (N-2)',ispin,nOO,Om2) call print_excitation_energies('ppRPA@RHF','2h (singlet)',nOO,Om2)
deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp) deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp)
@ -110,8 +110,8 @@ subroutine ppRRPA(dotest,TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,EHF,E
! call print_transition_vectors_pp(.false.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2) ! call print_transition_vectors_pp(.false.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
call print_excitation_energies('ppRPA@HF (N+2)',ispin,nVV,Om1) call print_excitation_energies('ppRPA@RHF','2p (triplet)',nVV,Om1)
call print_excitation_energies('ppRPA@HF (N-2)',ispin,nOO,Om2) call print_excitation_energies('ppRPA@RHF','2h (triplet)',nOO,Om2)
deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp) deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp)

12
src/RPA/ppURPA.f90
View File

@ -74,8 +74,8 @@ subroutine ppURPA(dotest,TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,E
ERI_aabb,ERI_bbbb,Om1sc,X1sc,Y1sc, & ERI_aabb,ERI_bbbb,Om1sc,X1sc,Y1sc, &
Om2sc,X2sc,Y2sc,EcRPA(ispin)) Om2sc,X2sc,Y2sc,EcRPA(ispin))
call print_excitation_energies('ppRPA@UHF (N+2)',iblock,nP_sc,Om1sc) call print_excitation_energies('ppRPA@UHF','2p (alpha-beta)',nP_sc,Om1sc)
call print_excitation_energies('ppRPA@UHF (N-2)',iblock,nH_sc,Om2sc) call print_excitation_energies('ppRPA@UHF','2h (alpha-beta)',nH_sc,Om2sc)
!alpha-alpha block !alpha-alpha block
@ -100,8 +100,8 @@ subroutine ppURPA(dotest,TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,E
ERI_aabb,ERI_bbbb,Om1sf,X1sf,Y1sf, & ERI_aabb,ERI_bbbb,Om1sf,X1sf,Y1sf, &
Om2sf,X2sf,Y2sf,EcRPA(ispin)) Om2sf,X2sf,Y2sf,EcRPA(ispin))
call print_excitation_energies('ppRPA@UHF (N+2)',iblock,nP_sf,Om1sf) call print_excitation_energies('ppRPA@UHF','2h (alpha-alpha)',nP_sf,Om1sf)
call print_excitation_energies('ppRPA@UHF (N-2)',iblock,nH_sf,Om2sf) call print_excitation_energies('ppRPA@UHF','2p (alpha-alpha)',nH_sf,Om2sf)
deallocate(Om1sf,X1sf,Y1sf,Om2sf,X2sf,Y2sf) deallocate(Om1sf,X1sf,Y1sf,Om2sf,X2sf,Y2sf)
@ -120,8 +120,8 @@ subroutine ppURPA(dotest,TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,E
ERI_aabb,ERI_bbbb,Om1sf,X1sf,Y1sf,& ERI_aabb,ERI_bbbb,Om1sf,X1sf,Y1sf,&
Om2sf,X2sf,Y2sf,EcRPA(ispin)) Om2sf,X2sf,Y2sf,EcRPA(ispin))
call print_excitation_energies('ppRPA@UHF (N+2)',iblock,nP_sf,Om1sf) call print_excitation_energies('ppRPA@UHF','2p (beta-beta)',nP_sf,Om1sf)
call print_excitation_energies('ppRPA@UHF (N-2)',iblock,nH_sf,Om2sf) call print_excitation_energies('ppRPA@UHF','2h (beta-beta)',nH_sf,Om2sf)
EcRPA(2) = 3d0*EcRPA(2) EcRPA(2) = 3d0*EcRPA(2)