diff --git a/src/CC/DEA_EOM_CCD_2p.f90 b/src/CC/DEA_EOM_CCD_2p.f90 index 36c0b04..335947a 100644 --- a/src/CC/DEA_EOM_CCD_2p.f90 +++ b/src/CC/DEA_EOM_CCD_2p.f90 @@ -111,6 +111,6 @@ subroutine DEA_EOM_CCD_2p(nC,nO,nV,nR,eV,OOVV,VVVV,t) ! Dump results - call print_excitation_energies('DEA-EOM-CCD',3,nVV,Om) + call print_excitation_energies('DEA-EOM-CCD','spinorbital',nVV,Om) end subroutine diff --git a/src/CC/DIP_EOM_CCD_2h.f90 b/src/CC/DIP_EOM_CCD_2h.f90 index 28472a4..2e9290a 100644 --- a/src/CC/DIP_EOM_CCD_2h.f90 +++ b/src/CC/DIP_EOM_CCD_2h.f90 @@ -111,6 +111,6 @@ subroutine DIP_EOM_CCD_2h(nC,nO,nV,nR,eO,OOVV,OOOO,t) ! Dump results - call print_excitation_energies('DIP-EOM-CCD',3,nOO,Om) + call print_excitation_energies('DIP-EOM-CCD','spinorbital',nOO,Om) end subroutine diff --git a/src/CC/EE_EOM_CCD_1h1p.f90 b/src/CC/EE_EOM_CCD_1h1p.f90 index 55ce7ec..d50ed49 100644 --- a/src/CC/EE_EOM_CCD_1h1p.f90 +++ b/src/CC/EE_EOM_CCD_1h1p.f90 @@ -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 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 diff --git a/src/CI/RCIS.f90 b/src/CI/RCIS.f90 index 54f0add..5bdaeca 100644 --- a/src/CI/RCIS.f90 +++ b/src/CI/RCIS.f90 @@ -57,7 +57,7 @@ subroutine RCIS(dotest,singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_in endif 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)) 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 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)) if(dump_trans) then diff --git a/src/CI/UCIS.f90 b/src/CI/UCIS.f90 index 148f9e0..407d92b 100644 --- a/src/CI/UCIS.f90 +++ b/src/CI/UCIS.f90 @@ -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) 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, & 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) 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, & cHF,S,Om_sf,A_sf,A_sf) diff --git a/src/GF/GF2_phBSE2.f90 b/src/GF/GF2_phBSE2.f90 index 97ec667..a3e8ad8 100644 --- a/src/GF/GF2_phBSE2.f90 +++ b/src/GF/GF2_phBSE2.f90 @@ -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 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) ! 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 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) ! Compute dynamic correction for BSE via perturbation theory diff --git a/src/GF/GGF2_phBSE2.f90 b/src/GF/GGF2_phBSE2.f90 index 471d723..d101ce2 100644 --- a/src/GF/GGF2_phBSE2.f90 +++ b/src/GF/GGF2_phBSE2.f90 @@ -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 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) ! Compute dynamic correction for BSE via perturbation theory diff --git a/src/GT/GTpp_phBSE.f90 b/src/GT/GTpp_phBSE.f90 index bf72191..a0eac9d 100644 --- a/src/GT/GTpp_phBSE.f90 +++ b/src/GT/GTpp_phBSE.f90 @@ -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 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) ! 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 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) ! Compute dynamic correction for BSE via renormalized perturbation theory diff --git a/src/GT/RG0T0eh.f90 b/src/GT/RG0T0eh.f90 index c721acf..1b96ad7 100644 --- a/src/GT/RG0T0eh.f90 +++ b/src/GT/RG0T0eh.f90 @@ -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) - 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 ! diff --git a/src/GT/RG0T0pp.f90 b/src/GT/RG0T0pp.f90 index 179e3c8..2c4ce09 100644 --- a/src/GT/RG0T0pp.f90 +++ b/src/GT/RG0T0pp.f90 @@ -128,8 +128,8 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d deallocate(Bpp,Cpp,Dpp) - call print_excitation_energies('ppRPA@HF (N+2)',iblock,nVVs,Om1s(:)) - call print_excitation_energies('ppRPA@HF (N-2)',iblock,nOOs,Om2s(:)) + call print_excitation_energies('ppRPA@RHF','2p (alpha-beta)',nVVs,Om1s(:)) + call print_excitation_energies('ppRPA@RHF','2h (alpha-beta)',nOOs,Om2s(:)) !---------------------------------------------- ! alpha-alpha block @@ -151,8 +151,8 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d deallocate(Bpp,Cpp,Dpp) - call print_excitation_energies('ppRPA (N+2)',iblock,nVVt,Om1t) - call print_excitation_energies('ppRPA (N-2)',iblock,nOOt,Om2t) + call print_excitation_energies('ppRPA@RHF','2p (alpha-alpha)',nVVt,Om1t) + call print_excitation_energies('ppRPA@RHF','2h (alpha-beta)',nOOt,Om2t) !---------------------------------------------- ! Compute excitation densities diff --git a/src/GT/UG0T0pp.f90 b/src/GT/UG0T0pp.f90 index a66e4de..c499980 100644 --- a/src/GT/UG0T0pp.f90 +++ b/src/GT/UG0T0pp.f90 @@ -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, & 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@HF (N-2)',iblock,nHab,Om2ab(:)) + call print_excitation_energies('ppRPA@UHF','2p (alpha-beta)',nPab,Om1ab(:)) + call print_excitation_energies('ppRPA@UHF','2h (alpha-beta)',nHab,Om2ab(:)) !---------------------------------------------- ! 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, & 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@HF (N-2)',iblock,nHaa,Om2aa(:)) + call print_excitation_energies('ppRPA@UHF','2p (alpha-alpha)',nPaa,Om1aa(:)) + call print_excitation_energies('ppRPA@UHF','2h (alpha-alpha)',nHaa,Om2aa(:)) !---------------------------------------------- ! 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, & 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@HF (N-2)',iblock,nHbb,Om2bb(:)) + call print_excitation_energies('ppRPA@UHF','2p (beta-beta)',nPbb,Om1bb(:)) + call print_excitation_energies('ppRPA@UHF','2h (beta-beta)',nHbb,Om2bb(:)) !---------------------------------------------- ! Compute T-matrix version of the self-energy diff --git a/src/GT/evRGTeh.f90 b/src/GT/evRGTeh.f90 index 415c100..1e6cb92 100644 --- a/src/GT/evRGTeh.f90 +++ b/src/GT/evRGTeh.f90 @@ -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) - 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 diff --git a/src/GT/qsRGTeh.f90 b/src/GT/qsRGTeh.f90 index 37d9736..5b57f45 100644 --- a/src/GT/qsRGTeh.f90 +++ b/src/GT/qsRGTeh.f90 @@ -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) - 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 diff --git a/src/GW/GG0W0.f90 b/src/GW/GG0W0.f90 index ccadf34..972dce8 100644 --- a/src/GW/GG0W0.f90 +++ b/src/GW/GG0W0.f90 @@ -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) - 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 ! diff --git a/src/GW/GGW_phBSE.f90 b/src/GW/GGW_phBSE.f90 index d11c168..b1b9479 100644 --- a/src/GW/GGW_phBSE.f90 +++ b/src/GW/GGW_phBSE.f90 @@ -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 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) !----------------------------------------------------! diff --git a/src/GW/GW_phBSE.f90 b/src/GW/GW_phBSE.f90 index 152ad4d..0cf4e18 100644 --- a/src/GW/GW_phBSE.f90 +++ b/src/GW/GW_phBSE.f90 @@ -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 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) !----------------------------------------------------! @@ -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 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) !------------------------------------------------- diff --git a/src/GW/RG0W0.f90 b/src/GW/RG0W0.f90 index 73c9dd2..19f2cb9 100644 --- a/src/GW/RG0W0.f90 +++ b/src/GW/RG0W0.f90 @@ -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) - 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 ! diff --git a/src/GW/SRG_qsGW.f90 b/src/GW/SRG_qsGW.f90 index 64e4454..e0b6167 100644 --- a/src/GW/SRG_qsGW.f90 +++ b/src/GW/SRG_qsGW.f90 @@ -195,7 +195,7 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, 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 diff --git a/src/GW/UG0W0.f90 b/src/GW/UG0W0.f90 index 7d2ae15..b6b1f60 100644 --- a/src/GW/UG0W0.f90 +++ b/src/GW/UG0W0.f90 @@ -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) - 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 ! diff --git a/src/GW/UGW_phBSE.f90 b/src/GW/UGW_phBSE.f90 index 0770beb..cf97a2b 100644 --- a/src/GW/UGW_phBSE.f90 +++ b/src/GW/UGW_phBSE.f90 @@ -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, & 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, & 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), & 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, & cW,S,OmBSE_sf,XpY_BSE_sf,XmY_BSE_sf) diff --git a/src/GW/qsGGW.f90 b/src/GW/qsGGW.f90 index cfe3fa7..5678676 100644 --- a/src/GW/qsGGW.f90 +++ b/src/GW/qsGGW.f90 @@ -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 diff --git a/src/GW/qsRGW.f90 b/src/GW/qsRGW.f90 index 3ca58b6..9fc39f8 100644 --- a/src/GW/qsRGW.f90 +++ b/src/GW/qsRGW.f90 @@ -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 diff --git a/src/HF/print_GHF.f90 b/src/HF/print_GHF.f90 index 4845bdc..28a4140 100644 --- a/src/HF/print_GHF.f90 +++ b/src/HF/print_GHF.f90 @@ -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 write(*,'(A50)') '---------------------------------------' write(*,'(A33,1X,F16.6)') ' = ',S2 - Sz2 - write(*,'(A33,1X,F16.6)') ' = ',Sz2 - write(*,'(A33,1X,F16.6)') ' = ',S2 + write(*,'(A33,1X,F16.6)') ' = ',Sz2 + write(*,'(A33,1X,F16.6)') ' = ',S2 write(*,'(A50)') '---------------------------------------' write(*,'(A36)') ' Dipole moment (Debye) ' write(*,'(10X,4A10)') 'X','Y','Z','Tot.' diff --git a/src/HF/print_RHF.f90 b/src/HF/print_RHF.f90 index 3d7d5da..3a06d31 100644 --- a/src/HF/print_RHF.f90 +++ b/src/HF/print_RHF.f90 @@ -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)') ' = ',S2 + write(*,'(A33,1X,F16.6)') ' = ',S + write(*,'(A33,1X,F16.6)') ' = ',S2 write(*,'(A50)') '---------------------------------------' write(*,'(A36)') ' Dipole moment (Debye) ' write(*,'(10X,4A10)') 'X','Y','Z','Tot.' diff --git a/src/HF/print_ROHF.f90 b/src/HF/print_ROHF.f90 index 140bfa0..9d29535 100644 --- a/src/HF/print_ROHF.f90 +++ b/src/HF/print_ROHF.f90 @@ -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)') ' :',S2 + write(*,'(A40,1X,F16.6)') ' = ',S + write(*,'(A40,1X,F16.6)') ' = ',S2 write(*,'(A60)') '-------------------------------------------------' write(*,'(A45)') ' Dipole moment (Debye) ' write(*,'(19X,4A10)') 'X','Y','Z','Tot.' diff --git a/src/HF/print_UHF.f90 b/src/HF/print_UHF.f90 index 1cd3ff7..466667f 100644 --- a/src/HF/print_UHF.f90 +++ b/src/HF/print_UHF.f90 @@ -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)') '---------------------------------------------' diff --git a/src/LR/phULR_A.f90 b/src/LR/phULR_A.f90 index e4ce011..19fed4e 100644 --- a/src/LR/phULR_A.f90 +++ b/src/LR/phULR_A.f90 @@ -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 @@ -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) & + 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 @@ -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) - end do - end do - end do - end do + end do + end do + end do + end do ! 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) - end do - end do - end do - end do + end do + end do + end do + end do ! 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) & + 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 -!----------------------------------------------- +!----------------------------------------- ! Build A matrix for spin-flip transitions -!----------------------------------------------- +!----------------------------------------- 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 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) - end do - end do - end do - end do + end do + end do + end do + end do ! 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) & - (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 subroutine diff --git a/src/LR/phULR_B.f90 b/src/LR/phULR_B.f90 index a7bc6a9..a9a231e 100644 --- a/src/LR/phULR_B.f90 +++ b/src/LR/phULR_B.f90 @@ -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) - end do - end do - end do - end do + end do + end do + end do + end do ! 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) - end do - end do - end do - end do + end do + end do + end do + end do ! 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) - end do - end do - end do - end do + end do + end do + end do + end do ! 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) - end do - end do - end do - end do + end do + end do + end do + end do 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) - end do - end do - end do - end do + end do + end do + end do + end do ! 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) - end do - end do - end do - end do + end do + end do + end do + end do end if diff --git a/src/LR/print_excitation_energies.f90 b/src/LR/print_excitation_energies.f90 index 2b43b21..4c67600 100644 --- a/src/LR/print_excitation_energies.f90 +++ b/src/LR/print_excitation_energies.f90 @@ -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(*,*) diff --git a/src/RPA/crGRPA.f90 b/src/RPA/crGRPA.f90 index 3314b29..2f0a481 100644 --- a/src/RPA/crGRPA.f90 +++ b/src/RPA/crGRPA.f90 @@ -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(*,*) diff --git a/src/RPA/crRRPA.f90 b/src/RPA/crRRPA.f90 index 31bbf53..2d7887e 100644 --- a/src/RPA/crRRPA.f90 +++ b/src/RPA/crRRPA.f90 @@ -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 diff --git a/src/RPA/phGRPA.f90 b/src/RPA/phGRPA.f90 index 7aae50f..21d6716 100644 --- a/src/RPA/phGRPA.f90 +++ b/src/RPA/phGRPA.f90 @@ -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) + 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(*,*) diff --git a/src/RPA/phGRPAx.f90 b/src/RPA/phGRPAx.f90 index 9f7f5d7..1137322 100644 --- a/src/RPA/phGRPAx.f90 +++ b/src/RPA/phGRPAx.f90 @@ -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) - 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(*,*) diff --git a/src/RPA/phRRPA.f90 b/src/RPA/phRRPA.f90 index b69e7fb..403e4f3 100644 --- a/src/RPA/phRRPA.f90 +++ b/src/RPA/phRRPA.f90 @@ -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) 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) 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) endif diff --git a/src/RPA/phRRPAx.f90 b/src/RPA/phRRPAx.f90 index 48415be..5021fd1 100644 --- a/src/RPA/phRRPAx.f90 +++ b/src/RPA/phRRPAx.f90 @@ -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 diff --git a/src/RPA/phURPA.f90 b/src/RPA/phURPA.f90 index d4af923..d5624d0 100644 --- a/src/RPA/phURPA.f90 +++ b/src/RPA/phURPA.f90 @@ -50,7 +50,7 @@ subroutine phURPA(dotest,TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nB double precision :: EcRPA(nspin) ! Hello world - + write(*,*) write(*,*)'***********************************' 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) 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) diff --git a/src/RPA/phURPAx.f90 b/src/RPA/phURPAx.f90 index 3b5017f..8dffc71 100644 --- a/src/RPA/phURPAx.f90 +++ b/src/RPA/phURPAx.f90 @@ -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) diff --git a/src/RPA/ppGRPA.f90 b/src/RPA/ppGRPA.f90 index 132a10b..6a9c62a 100644 --- a/src/RPA/ppGRPA.f90 +++ b/src/RPA/ppGRPA.f90 @@ -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(*,*)'-------------------------------------------------------------------------------' diff --git a/src/RPA/ppRRPA.f90 b/src/RPA/ppRRPA.f90 index db5ee38..fc5dd77 100644 --- a/src/RPA/ppRRPA.f90 +++ b/src/RPA/ppRRPA.f90 @@ -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) diff --git a/src/RPA/ppURPA.f90 b/src/RPA/ppURPA.f90 index e652bf4..0c639c4 100644 --- a/src/RPA/ppURPA.f90 +++ b/src/RPA/ppURPA.f90 @@ -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)