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https://github.com/pfloos/quack
synced 2024-08-25 05:31:47 +02:00
clean up print excitation energy
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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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call print_excitation_energies('DEA-EOM-CCD',3,nVV,Om)
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call print_excitation_energies('DEA-EOM-CCD','spinorbital',nVV,Om)
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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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call print_excitation_energies('DIP-EOM-CCD',3,nOO,Om)
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call print_excitation_energies('DIP-EOM-CCD','spinorbital',nOO,Om)
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end subroutine
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@ -143,7 +143,7 @@ subroutine EE_EOM_CCD_1h1p(nC,nO,nV,nR,eO,eV,OOVV,OVVO,t)
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call quick_sort(Om,order,nS)
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call set_order(Z,order,nS,nS)
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call print_excitation_energies('EE-EOM-CCD',3,nS,Om)
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call print_excitation_energies('EE-EOM-CCD','spinorbital',nS,Om)
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end if
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@ -57,7 +57,7 @@ subroutine RCIS(dotest,singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_in
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endif
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call diagonalize_matrix(nS,A,Om)
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call print_excitation_energies('CIS@RHF',ispin,nS,Om)
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call print_excitation_energies('CIS@RHF','singlet',nS,Om)
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call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,transpose(A),transpose(A))
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if(dump_trans) then
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@ -93,7 +93,7 @@ subroutine RCIS(dotest,singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_in
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endif
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call diagonalize_matrix(nS,A,Om)
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call print_excitation_energies('CIS@RHF',ispin,nS,Om)
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call print_excitation_energies('CIS@RHF','triplet',nS,Om)
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call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,transpose(A),transpose(A))
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if(dump_trans) then
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@ -80,7 +80,7 @@ subroutine UCIS(dotest,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI
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call diagonalize_matrix(nS_sc,A_sc,Om_sc)
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A_sc(:,:) = transpose(A_sc)
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call print_excitation_energies('CIS@UHF',5,nS_sc,Om_sc)
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call print_excitation_energies('CIS@UHF','spin-conserved',nS_sc,Om_sc)
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call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, &
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cHF,S,Om_sc,A_sc,A_sc)
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@ -128,7 +128,7 @@ subroutine UCIS(dotest,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI
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call diagonalize_matrix(nS_sf,A_sf,Om_sf)
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A_sf(:,:) = transpose(A_sf)
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call print_excitation_energies('CIS@UHF',6,nS_sf,Om_sf)
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call print_excitation_energies('CIS@UHF','spin-flip',nS_sf,Om_sf)
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call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, &
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cHF,S,Om_sf,A_sf,A_sf)
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@ -68,7 +68,7 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
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! Compute phBSE2@GF2 excitation energies
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call phLR(TDA,nS,A_sta,B_sta,EcBSE(ispin),OmBSE,XpY,XmY)
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call print_excitation_energies('phBSE2@GF2',ispin,nS,OmBSE)
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call print_excitation_energies('phBSE2@GF2','singlet',nS,OmBSE)
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call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY)
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! Compute dynamic correction for BSE via perturbation theory
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@ -101,7 +101,7 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
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! Compute phBSE2@GF2 excitation energies
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call phLR(TDA,nS,A_sta,B_sta,EcBSE(ispin),OmBSE,XpY,XmY)
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call print_excitation_energies('phBSE2@GF2',ispin,nS,OmBSE)
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call print_excitation_energies('phBSE2@GF2','triplet',nS,OmBSE)
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call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY)
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! Compute dynamic correction for BSE via perturbation theory
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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,
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! Compute phBSE2@GF2 excitation energies
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call phLR(TDA,nS,A_sta,B_sta,EcBSE,OmBSE,XpY,XmY)
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call print_excitation_energies('phBSE2@GGF2',ispin,nS,OmBSE)
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call print_excitation_energies('phBSE2@GGF2','spinorbital',nS,OmBSE)
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call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY)
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! Compute dynamic correction for BSE via perturbation theory
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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
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call phLR(TDA,nS,Aph,Bph,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE)
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call print_excitation_energies('phBSE@GTpp',ispin,nS,OmBSE)
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call print_excitation_energies('phBSE@GTpp','singlet',nS,OmBSE)
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call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE)
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! Compute dynamic correction for BSE via renormalized perturbation theory
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@ -169,7 +169,7 @@ subroutine GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,n
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call phLR(TDA,nS,Aph,Bph,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE)
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call print_excitation_energies('phBSE@GTpp',ispin,nS,OmBSE)
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call print_excitation_energies('phBSE@GTpp','triplet',nS,OmBSE)
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call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE)
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! Compute dynamic correction for BSE via renormalized perturbation theory
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@ -113,7 +113,7 @@ subroutine RG0T0eh(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,T
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call phLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
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if(print_T) call print_excitation_energies('phRPA@HF',ispin,nS,Om)
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if(print_T) call print_excitation_energies('phRPA@RHF','triplet',nS,Om)
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!--------------------------!
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! Compute spectral weights !
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@ -128,8 +128,8 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d
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deallocate(Bpp,Cpp,Dpp)
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call print_excitation_energies('ppRPA@HF (N+2)',iblock,nVVs,Om1s(:))
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call print_excitation_energies('ppRPA@HF (N-2)',iblock,nOOs,Om2s(:))
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call print_excitation_energies('ppRPA@RHF','2p (alpha-beta)',nVVs,Om1s(:))
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call print_excitation_energies('ppRPA@RHF','2h (alpha-beta)',nOOs,Om2s(:))
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!----------------------------------------------
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! alpha-alpha block
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@ -151,8 +151,8 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d
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deallocate(Bpp,Cpp,Dpp)
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call print_excitation_energies('ppRPA (N+2)',iblock,nVVt,Om1t)
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call print_excitation_energies('ppRPA (N-2)',iblock,nOOt,Om2t)
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call print_excitation_energies('ppRPA@RHF','2p (alpha-alpha)',nVVt,Om1t)
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call print_excitation_energies('ppRPA@RHF','2h (alpha-beta)',nOOt,Om2t)
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!----------------------------------------------
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! Compute excitation densities
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@ -116,8 +116,8 @@ subroutine UG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,
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call ppULR(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPab,nHaa,nHab,nHbb,nHab,1d0,eHF,ERI_aaaa, &
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ERI_aabb,ERI_bbbb,Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,EcRPA(ispin))
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call print_excitation_energies('ppRPA@HF (N+2)',iblock,nPab,Om1ab(:))
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call print_excitation_energies('ppRPA@HF (N-2)',iblock,nHab,Om2ab(:))
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call print_excitation_energies('ppRPA@UHF','2p (alpha-beta)',nPab,Om1ab(:))
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call print_excitation_energies('ppRPA@UHF','2h (alpha-beta)',nHab,Om2ab(:))
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!----------------------------------------------
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! alpha-alpha block
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@ -131,8 +131,8 @@ subroutine UG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,
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call ppULR(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPaa,nHaa,nHab,nHbb,nHaa,1d0,eHF,ERI_aaaa, &
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ERI_aabb,ERI_bbbb,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,EcRPA(ispin))
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call print_excitation_energies('ppRPA@HF (N+2)',iblock,nPaa,Om1aa(:))
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call print_excitation_energies('ppRPA@HF (N-2)',iblock,nHaa,Om2aa(:))
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call print_excitation_energies('ppRPA@UHF','2p (alpha-alpha)',nPaa,Om1aa(:))
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call print_excitation_energies('ppRPA@UHF','2h (alpha-alpha)',nHaa,Om2aa(:))
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!----------------------------------------------
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! beta-beta block
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@ -146,8 +146,8 @@ subroutine UG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,
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call ppULR(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPbb,nHaa,nHab,nHbb,nHbb,1d0,eHF,ERI_aaaa, &
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ERI_aabb,ERI_bbbb,Om1bb,X1bb,Y1bb,Om2bb,X2bb,Y2bb,EcRPA(ispin))
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call print_excitation_energies('ppRPA@HF (N+2)',iblock,nPbb,Om1bb(:))
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call print_excitation_energies('ppRPA@HF (N-2)',iblock,nHbb,Om2bb(:))
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call print_excitation_energies('ppRPA@UHF','2p (beta-beta)',nPbb,Om1bb(:))
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call print_excitation_energies('ppRPA@UHF','2h (beta-beta)',nHbb,Om2bb(:))
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!----------------------------------------------
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! Compute T-matrix version of the self-energy
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@ -127,7 +127,7 @@ subroutine evRGTeh(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,d
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call phLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
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if(print_T) call print_excitation_energies('phRPA@GTeh',ispin,nS,Om)
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if(print_T) call print_excitation_energies('phRPA@RHF','triplet',nS,Om)
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! Compute spectral weights
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@ -178,7 +178,7 @@ subroutine qsRGTeh(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,d
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call phLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
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if(print_T) call print_excitation_energies('phRPA@qsGTeh',ispin,nS,Om)
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if(print_T) call print_excitation_energies('phRPA@RHF','triplet',nS,Om)
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! Compute correlation part of the self-energy
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@ -103,7 +103,7 @@ subroutine GG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
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if(print_W) call print_excitation_energies('phRPA@GHF',ispin,nS,Om)
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if(print_W) call print_excitation_energies('phRPA@GHF','spinorbital',nS,Om)
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!--------------------------!
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! Compute spectral weights !
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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
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call phLR(TDA,nS,Aph,Bph,EcBSE,OmBSE,XpY_BSE,XmY_BSE)
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call print_excitation_energies('phBSE@GGW',ispin,nS,OmBSE)
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call print_excitation_energies('phBSE@GGW','spinorbital',nS,OmBSE)
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call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE)
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!----------------------------------------------------!
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@ -117,7 +117,7 @@ subroutine GW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,
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call phLR(TDA,nS,Aph,Bph,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE)
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call print_excitation_energies('phBSE@GW',ispin,nS,OmBSE)
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call print_excitation_energies('phBSE@RGW','singlet',nS,OmBSE)
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call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE)
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!----------------------------------------------------!
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@ -149,7 +149,7 @@ subroutine GW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,
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call phLR(TDA,nS,Aph,Bph,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE)
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call print_excitation_energies('phBSE@GW',ispin,nS,OmBSE)
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call print_excitation_energies('phBSE@RGW','triplet',nS,OmBSE)
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call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE)
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!-------------------------------------------------
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@ -106,7 +106,7 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
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if(print_W) call print_excitation_energies('phRPA@RHF',ispin,nS,Om)
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if(print_W) call print_excitation_energies('phRPA@RHF','singlet',nS,Om)
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!--------------------------!
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! Compute spectral weights !
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@ -195,7 +195,7 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
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tlr = tlr + tlr2 -tlr1
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if(print_W) call print_excitation_energies('phRPA@SRG-qsGW',ispin,nS,Om)
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if(print_W) call print_excitation_energies('phRPA@RGW','singlet',nS,Om)
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! Compute correlation part of the self-energy
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@ -115,7 +115,7 @@ subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTD
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call phULR(TDA_W,nSa,nSb,nSt,Aph,Bph,EcRPA,Om,XpY,XmY)
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if(print_W) call print_excitation_energies('phRPA@UHF',5,nSt,Om)
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if(print_W) call print_excitation_energies('phRPA@UHF','spin-conserved',nSt,Om)
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!----------------------!
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! Excitation densities !
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@ -100,7 +100,7 @@ subroutine UGW_phBSE(TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta, &
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call phULR(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
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eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcBSE(ispin),OmBSE_sc,XpY_BSE_sc,XmY_BSE_sc)
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call print_excitation_energies('phBSE@UGW',5,nS_sc,OmBSE_sc)
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call print_excitation_energies('phBSE@UGW','spin-conserved',nS_sc,OmBSE_sc)
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call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, &
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cW,S,OmBSE_sc,XpY_BSE_sc,XmY_BSE_sc)
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@ -136,7 +136,7 @@ subroutine UGW_phBSE(TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta, &
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eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcBSE(ispin), &
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OmBSE_sf,XpY_BSE_sf,XmY_BSE_sf)
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call print_excitation_energies('phBSE@UGW',6,nS_sf,OmBSE_sf)
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call print_excitation_energies('phBSE@UGW','spin-flip',nS_sf,OmBSE_sf)
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call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, &
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cW,S,OmBSE_sf,XpY_BSE_sf,XmY_BSE_sf)
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||||
|
@ -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)
|
||||
|
||||
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
|
||||
|
||||
|
@ -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)
|
||||
|
||||
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
|
||||
|
||||
|
@ -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(*,'(A50)') '---------------------------------------'
|
||||
write(*,'(A33,1X,F16.6)') ' <Sx^2+Sy^2> = ',S2 - Sz2
|
||||
write(*,'(A33,1X,F16.6)') ' <Sz**2> = ',Sz2
|
||||
write(*,'(A33,1X,F16.6)') ' <S**2> = ',S2
|
||||
write(*,'(A33,1X,F16.6)') ' <Sz^2> = ',Sz2
|
||||
write(*,'(A33,1X,F16.6)') ' <S^2> = ',S2
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
write(*,'(A36)') ' Dipole moment (Debye) '
|
||||
write(*,'(10X,4A10)') 'X','Y','Z','Tot.'
|
||||
|
@ -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 HOMO-LUMO gap = ',Gap*HaToeV,' eV'
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
write(*,'(A33,1X,F16.6)') ' S = ',S
|
||||
write(*,'(A33,1X,F16.6)') ' <S**2> = ',S2
|
||||
write(*,'(A33,1X,F16.6)') ' <Sz> = ',S
|
||||
write(*,'(A33,1X,F16.6)') ' <S^2> = ',S2
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
write(*,'(A36)') ' Dipole moment (Debye) '
|
||||
write(*,'(10X,4A10)') 'X','Y','Z','Tot.'
|
||||
|
@ -53,42 +53,42 @@ subroutine print_ROHF(nBas,nO,eHF,c,ENuc,ET,EV,EJ,Ex,EROHF,dipole)
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A40)') ' Summary '
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
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 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 a energy: ',ET(1),' 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 a energy: ',EV(1),' au'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' Potential b energy: ',EV(2),' 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 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 a energy = ',ET(1),' 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 a energy = ',EV(1),' au'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' Potential b energy = ',EV(2),' au'
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
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 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)') ' Hartree energy: ',sum(EJ(:)),' 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 bb energy: ',EJ(3),' 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 b energy: ',Ex(2),' 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 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)') ' Hartree energy = ',sum(EJ),' 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 bb energy = ',EJ(3),' 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 b energy = ',Ex(2),' au'
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
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)') ' ROHF energy: ',EROHF + ENuc,' 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)') ' ROHF energy = ',EROHF + ENuc,' au'
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
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 HOMOa-LUMOa gap:',Gap(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 HOMOa-LUMOa gap = ',Gap(1)*HatoeV,' eV'
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
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 HOMOb-LUMOb gap:',Gap(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 HOMOb-LUMOb gap = ',Gap(2)*HatoeV,' eV'
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A40,1X,F16.6)') ' S :',2d0*S + 1d0
|
||||
write(*,'(A40,1X,F16.6)') ' <S**2> :',S2
|
||||
write(*,'(A40,1X,F16.6)') ' <Sz> = ',S
|
||||
write(*,'(A40,1X,F16.6)') ' <S^2> = ',S2
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A45)') ' Dipole moment (Debye) '
|
||||
write(*,'(19X,4A10)') 'X','Y','Z','Tot.'
|
||||
|
@ -61,25 +61,25 @@ subroutine print_UHF(nBas,nO,Ov,eHF,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole)
|
||||
write(*,'(A60)') '---------------------------------------------'
|
||||
write(*,'(A40)') ' Summary '
|
||||
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 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 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 b energy = ',EV(2),' au'
|
||||
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 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)') ' 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 ab energy = ',EJ(2),' 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 b energy = ',Ex(2),' au'
|
||||
write(*,'(A60)') '---------------------------------------------'
|
||||
|
@ -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
|
||||
if(dRPA) delta_dRPA = 1d0
|
||||
|
||||
!-----------------------------------------------
|
||||
! Build A matrix for spin-conserving transitions
|
||||
!-----------------------------------------------
|
||||
!----------------------------------------------
|
||||
! Build A matrix for spin-conserved transitions
|
||||
!----------------------------------------------
|
||||
|
||||
if(ispin == 1) then
|
||||
|
||||
@ -121,9 +121,9 @@ subroutine phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,eHF,ERI_aaaa,E
|
||||
|
||||
end if
|
||||
|
||||
!-----------------------------------------------
|
||||
!-----------------------------------------
|
||||
! Build A matrix for spin-flip transitions
|
||||
!-----------------------------------------------
|
||||
!-----------------------------------------
|
||||
|
||||
if(ispin == 2) then
|
||||
|
||||
@ -167,5 +167,4 @@ subroutine phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,eHF,ERI_aaaa,E
|
||||
|
||||
end if
|
||||
|
||||
|
||||
end subroutine
|
||||
|
@ -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
|
||||
|
||||
@ -8,36 +8,27 @@ subroutine print_excitation_energies(method,ispin,nS,Om)
|
||||
! Input variables
|
||||
|
||||
character(len=*),intent(in) :: method
|
||||
integer,intent(in) :: ispin
|
||||
character(len=*),intent(in) :: manifold
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: Om(nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
character(len=20) :: spin_manifold
|
||||
integer,parameter :: maxS = 20
|
||||
integer :: ia
|
||||
|
||||
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'
|
||||
integer :: m
|
||||
|
||||
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(*,'(1X,A1,1X,A5,1X,A1,1X,A23,1X,A1,1X,A23,1X,A1,1X)') &
|
||||
'|','State','|',' Excitation energy (au) ','|',' Excitation energy (eV) ','|'
|
||||
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)') &
|
||||
'|',ia,'|',Om(ia),'|',Om(ia)*HaToeV,'|'
|
||||
enddo
|
||||
'|',m,'|',Om(m),'|',Om(m)*HaToeV,'|'
|
||||
end do
|
||||
|
||||
write(*,*)'-------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
@ -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)
|
||||
|
||||
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)
|
||||
|
||||
write(*,*)
|
||||
|
@ -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)
|
||||
|
||||
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)
|
||||
|
||||
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)
|
||||
|
||||
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)
|
||||
|
||||
endif
|
||||
|
@ -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)
|
||||
|
||||
call phLR(TDA,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
|
||||
call print_excitation_energies('phRPA@GHF',ispin,nS,Om)
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||||
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)
|
||||
|
||||
write(*,*)
|
||||
|
@ -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)
|
||||
|
||||
call phLR(TDA,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
|
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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)
|
||||
|
||||
write(*,*)
|
||||
|
@ -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)
|
||||
|
||||
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)
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||||
|
||||
endif
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@ -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)
|
||||
|
||||
call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
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||||
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)
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||||
|
||||
endif
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||||
|
@ -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)
|
||||
|
||||
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)
|
||||
|
||||
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)
|
||||
|
||||
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)
|
||||
|
||||
endif
|
||||
|
@ -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)
|
||||
|
||||
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)
|
||||
|
||||
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)
|
||||
|
||||
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)
|
||||
|
||||
deallocate(Aph,Bph,Om,XpY,XmY)
|
||||
|
@ -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)
|
||||
|
||||
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)
|
||||
|
||||
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)
|
||||
|
||||
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)
|
||||
|
||||
deallocate(Aph,Bph,Om,XpY,XmY)
|
||||
|
@ -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_excitation_energies('ppRPA@GHF (N+2)',ispin,nVV,Om1)
|
||||
call print_excitation_energies('ppRPA@GHF (N-2)',ispin,nOO,Om2)
|
||||
call print_excitation_energies('ppRPA@GHF','2p (spinorbital)',nVV,Om1)
|
||||
call print_excitation_energies('ppRPA@GHF','2h (spinorbital)',nOO,Om2)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
|
@ -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_excitation_energies('ppRPA@HF (N+2)',ispin,nVV,Om1)
|
||||
call print_excitation_energies('ppRPA@HF (N-2)',ispin,nOO,Om2)
|
||||
call print_excitation_energies('ppRPA@RHF','2p (singlet)',nVV,Om1)
|
||||
call print_excitation_energies('ppRPA@RHF','2h (singlet)',nOO,Om2)
|
||||
|
||||
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_excitation_energies('ppRPA@HF (N+2)',ispin,nVV,Om1)
|
||||
call print_excitation_energies('ppRPA@HF (N-2)',ispin,nOO,Om2)
|
||||
call print_excitation_energies('ppRPA@RHF','2p (triplet)',nVV,Om1)
|
||||
call print_excitation_energies('ppRPA@RHF','2h (triplet)',nOO,Om2)
|
||||
|
||||
deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp)
|
||||
|
||||
|
@ -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, &
|
||||
Om2sc,X2sc,Y2sc,EcRPA(ispin))
|
||||
|
||||
call print_excitation_energies('ppRPA@UHF (N+2)',iblock,nP_sc,Om1sc)
|
||||
call print_excitation_energies('ppRPA@UHF (N-2)',iblock,nH_sc,Om2sc)
|
||||
call print_excitation_energies('ppRPA@UHF','2p (alpha-beta)',nP_sc,Om1sc)
|
||||
call print_excitation_energies('ppRPA@UHF','2h (alpha-beta)',nH_sc,Om2sc)
|
||||
|
||||
!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, &
|
||||
Om2sf,X2sf,Y2sf,EcRPA(ispin))
|
||||
|
||||
call print_excitation_energies('ppRPA@UHF (N+2)',iblock,nP_sf,Om1sf)
|
||||
call print_excitation_energies('ppRPA@UHF (N-2)',iblock,nH_sf,Om2sf)
|
||||
call print_excitation_energies('ppRPA@UHF','2h (alpha-alpha)',nP_sf,Om1sf)
|
||||
call print_excitation_energies('ppRPA@UHF','2p (alpha-alpha)',nH_sf,Om2sf)
|
||||
|
||||
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,&
|
||||
Om2sf,X2sf,Y2sf,EcRPA(ispin))
|
||||
|
||||
call print_excitation_energies('ppRPA@UHF (N+2)',iblock,nP_sf,Om1sf)
|
||||
call print_excitation_energies('ppRPA@UHF (N-2)',iblock,nH_sf,Om2sf)
|
||||
call print_excitation_energies('ppRPA@UHF','2p (beta-beta)',nP_sf,Om1sf)
|
||||
call print_excitation_energies('ppRPA@UHF','2h (beta-beta)',nH_sf,Om2sf)
|
||||
|
||||
EcRPA(2) = 3d0*EcRPA(2)
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user