From 0730247488f2394d03fea7d2f0f440800c037c83 Mon Sep 17 00:00:00 2001 From: pfloos Date: Thu, 19 Dec 2024 10:03:40 +0100 Subject: [PATCH] rename phLR -> phRLR --- src/CI/RCIS.f90 | 4 ++-- src/GF/GGF2_phBSE.f90 | 2 +- src/GF/RGF2_phBSE.f90 | 12 ++++++------ src/GT/RG0T0eh.f90 | 12 ++++++------ src/GT/RGTpp_phACFTD.f90 | 12 ++++++------ src/GT/RGTpp_phBSE.f90 | 12 ++++++------ src/GT/evRGTeh.f90 | 6 +++--- src/GT/qsRGTeh.f90 | 25 +++++++------------------ src/GW/RG0W0.f90 | 12 ++++++------ src/GW/RGW_phACFDT.f90 | 30 +++++++++++++++--------------- src/GW/RGW_phBSE.f90 | 18 +++++++++--------- src/GW/RGW_ppBSE.f90 | 7 +++---- src/GW/ccRG0W0.f90 | 6 +++--- src/GW/evRGW.f90 | 6 +++--- src/GW/qsRGW.f90 | 6 +++--- src/GW/ufRG0W0.f90 | 6 +++--- src/GW/ufRGW.f90 | 6 +++--- src/HF/RHF_search.f90 | 4 ++-- src/HF/RHF_stability.f90 | 8 ++++---- src/LR/{phLR.f90 => phRLR.f90} | 2 +- src/LR/{phLR_A.f90 => phRLR_A.f90} | 2 +- src/LR/{phLR_B.f90 => phRLR_B.f90} | 2 +- src/RPA/crACFDT.f90 | 12 ++++++------ src/RPA/crGRPA.f90 | 4 ++-- src/RPA/crRRPA.f90 | 12 ++++++------ src/RPA/phACFDT.f90 | 12 ++++++------ src/RPA/phGRPAx.f90 | 2 +- src/RPA/phRRPA.f90 | 19 ++++++------------- src/RPA/phRRPAx.f90 | 12 ++++++------ 29 files changed, 127 insertions(+), 146 deletions(-) rename src/LR/{phLR.f90 => phRLR.f90} (97%) rename src/LR/{phLR_A.f90 => phRLR_A.f90} (98%) rename src/LR/{phLR_B.f90 => phRLR_B.f90} (97%) diff --git a/src/CI/RCIS.f90 b/src/CI/RCIS.f90 index aed3196..6353191 100644 --- a/src/CI/RCIS.f90 +++ b/src/CI/RCIS.f90 @@ -48,7 +48,7 @@ subroutine RCIS(dotest,singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_in if(singlet) then ispin = 1 - call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI,A) + call phRLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI,A) if(dump_matrix) then print*,'CIS matrix (singlet state)' @@ -84,7 +84,7 @@ subroutine RCIS(dotest,singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_in if(triplet) then ispin = 2 - call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI,A) + call phRLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI,A) if(dump_matrix) then print*,'CIS matrix (triplet state)' diff --git a/src/GF/GGF2_phBSE.f90 b/src/GF/GGF2_phBSE.f90 index a705ecf..ef635a6 100644 --- a/src/GF/GGF2_phBSE.f90 +++ b/src/GF/GGF2_phBSE.f90 @@ -57,7 +57,7 @@ subroutine GGF2_phBSE(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,E ! Compute phBSE@GF2 excitation energies - call phLR(TDA,nS,A_sta,B_sta,EcBSE,OmBSE,XpY,XmY) + call phGLR(TDA,nS,A_sta,B_sta,EcBSE,OmBSE,XpY,XmY) call print_excitation_energies('phBSE@GGF2','generalized',nS,OmBSE) call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY) diff --git a/src/GF/RGF2_phBSE.f90 b/src/GF/RGF2_phBSE.f90 index 0e424b5..4d3ea5b 100644 --- a/src/GF/RGF2_phBSE.f90 +++ b/src/GF/RGF2_phBSE.f90 @@ -54,8 +54,8 @@ subroutine RGF2_phBSE(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI, ispin = 1 EcBSE(ispin) = 0d0 - call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI,A_sta) - if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,B_sta) + call phRLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI,A_sta) + if(.not.TDA) call phRLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,B_sta) ! Compute static kernel @@ -67,7 +67,7 @@ subroutine RGF2_phBSE(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI, ! Compute phBSE@GF2 excitation energies - call phLR(TDA,nS,A_sta,B_sta,EcBSE(ispin),OmBSE,XpY,XmY) + call phRLR(TDA,nS,A_sta,B_sta,EcBSE(ispin),OmBSE,XpY,XmY) call print_excitation_energies('phBSE@GF2','singlet',nS,OmBSE) call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY) @@ -87,8 +87,8 @@ subroutine RGF2_phBSE(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI, ispin = 2 EcBSE(ispin) = 0d0 - call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI,A_sta) - if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,B_sta) + call phRLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI,A_sta) + if(.not.TDA) call phRLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,B_sta) ! Compute static kernel @@ -100,7 +100,7 @@ subroutine RGF2_phBSE(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI, ! Compute phBSE@GF2 excitation energies - call phLR(TDA,nS,A_sta,B_sta,EcBSE(ispin),OmBSE,XpY,XmY) + call phRLR(TDA,nS,A_sta,B_sta,EcBSE(ispin),OmBSE,XpY,XmY) call print_excitation_energies('phBSE@GF2','triplet',nS,OmBSE) call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY) diff --git a/src/GT/RG0T0eh.f90 b/src/GT/RG0T0eh.f90 index 4d7710c..ebc1c14 100644 --- a/src/GT/RG0T0eh.f90 +++ b/src/GT/RG0T0eh.f90 @@ -109,10 +109,10 @@ subroutine RG0T0eh(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,T ispin = 2 - call phLR_A(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph) - if(.not.TDA_T) call phLR_B(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) + call phRLR_A(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph) + if(.not.TDA_T) call phRLR_B(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) - call phLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY) + call phRLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY) if(print_T) call print_excitation_energies('phRPA@RHF','triplet',nS,Om) @@ -158,10 +158,10 @@ subroutine RG0T0eh(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,T ! Compute the RPA correlation energy based on the G0T0eh quasiparticle energies - call phLR_A(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eGT,ERI,Aph) - if(.not.TDA_T) call phLR_B(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) + call phRLR_A(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eGT,ERI,Aph) + if(.not.TDA_T) call phRLR_B(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) - call phLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY) + call phRLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY) !--------------! ! Dump results ! diff --git a/src/GT/RGTpp_phACFTD.f90 b/src/GT/RGTpp_phACFTD.f90 index 23425c6..0db7693 100644 --- a/src/GT/RGTpp_phACFTD.f90 +++ b/src/GT/RGTpp_phACFTD.f90 @@ -173,13 +173,13 @@ subroutine RGTpp_phACFDT(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple end if - call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,Aph) - if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph) + call phRLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,Aph) + if(.not.TDA) call phRLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph) Aph(:,:) = Aph(:,:) - TAt(:,:) - TAs(:,:) if(.not.TDA) Bph(:,:) = Bph(:,:) - TBt(:,:) - TBs(:,:) - call phLR(TDA,nS,Aph,Bph,EcAc(ispin),Om,XpY,XmY) + call phRLR(TDA,nS,Aph,Bph,EcAc(ispin),Om,XpY,XmY) call phACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY,XmY,Ec(iAC,ispin)) @@ -257,13 +257,13 @@ subroutine RGTpp_phACFDT(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple end if - call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,Aph) - if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph) + call phRLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,Aph) + if(.not.TDA) call phRLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph) Aph(:,:) = Aph(:,:) + TAs(:,:) - TAt(:,:) if(.not.TDA) Bph(:,:) = Bph(:,:) + TBs(:,:) - TBt(:,:) - call phLR(TDA,nS,Aph,Bph,EcAc(ispin),Om,XpY,XmY) + call phRLR(TDA,nS,Aph,Bph,EcAc(ispin),Om,XpY,XmY) call phACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY,XmY,Ec(iAC,ispin)) diff --git a/src/GT/RGTpp_phBSE.f90 b/src/GT/RGTpp_phBSE.f90 index dcdb6ff..62a03b7 100644 --- a/src/GT/RGTpp_phBSE.f90 +++ b/src/GT/RGTpp_phBSE.f90 @@ -137,13 +137,13 @@ subroutine RGTpp_phBSE(exchange_kernel,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,n ! Compute BSE singlet excitation energies - call phLR_A(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eGT,ERI,Aph) - if(.not.TDA) call phLR_B(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) + call phRLR_A(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eGT,ERI,Aph) + if(.not.TDA) call phRLR_B(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) Aph(:,:) = Aph(:,:) + TAt(:,:) ! TAt(:,:) if(.not.TDA) Bph(:,:) = Bph(:,:) + TBt(:,:) ! TBt(:,:) - call phLR(TDA,nS,Aph,Bph,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE) + call phRLR(TDA,nS,Aph,Bph,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE) call print_excitation_energies('phBSE@GTpp','singlet',nS,OmBSE) call phLR_transition_vectors(.true.,nOrb,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE) @@ -167,13 +167,13 @@ subroutine RGTpp_phBSE(exchange_kernel,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,n ! Compute BSE triplet excitation energies - call phLR_A(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eGT,ERI,Aph) - if(.not.TDA) call phLR_B(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) + call phRLR_A(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eGT,ERI,Aph) + if(.not.TDA) call phRLR_B(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) Aph(:,:) = Aph(:,:) + 1d0*TAt(:,:) - TAs(:,:) if(.not.TDA) Bph(:,:) = Bph(:,:) + 1d0*TBt(:,:) - TBs(:,:) - call phLR(TDA,nS,Aph,Bph,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE) + call phRLR(TDA,nS,Aph,Bph,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE) call print_excitation_energies('phBSE@GTpp','triplet',nS,OmBSE) call phLR_transition_vectors(.false.,nOrb,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE) diff --git a/src/GT/evRGTeh.f90 b/src/GT/evRGTeh.f90 index 107e915..ff86982 100644 --- a/src/GT/evRGTeh.f90 +++ b/src/GT/evRGTeh.f90 @@ -123,10 +123,10 @@ subroutine evRGTeh(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,d ! Compute screening - call phLR_A(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eGT,ERI,Aph) - if(.not.TDA_T) call phLR_B(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) + call phRLR_A(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eGT,ERI,Aph) + if(.not.TDA_T) call phrLR_B(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) - call phLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY) + call phRLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY) if(print_T) call print_excitation_energies('phRPA@RHF','triplet',nS,Om) diff --git a/src/GT/qsRGTeh.f90 b/src/GT/qsRGTeh.f90 index 5e0263e..63374b6 100644 --- a/src/GT/qsRGTeh.f90 +++ b/src/GT/qsRGTeh.f90 @@ -197,10 +197,10 @@ subroutine qsRGTeh(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d ! Compute linear response - call phLR_A(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eGT,ERI_MO,Aph) - if(.not.TDA_T) call phLR_B(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph) + call phRLR_A(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eGT,ERI_MO,Aph) + if(.not.TDA_T) call phRLR_B(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph) - call phLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY) + call phRLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY) if(print_T) call print_excitation_energies('phRPA@RHF','triplet',nS,Om) @@ -221,10 +221,6 @@ subroutine qsRGTeh(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d ! Solve the quasi-particle equation F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + Sigp(:,:) - if(nBas .ne. nOrb) then - call AOtoMO(nBas, nOrb, c(1,1), F(1,1), Fp(1,1)) - call MOtoAO(nBas, nOrb, S(1,1), c(1,1), Fp(1,1), F(1,1)) - endif ! Compute commutator and convergence criteria @@ -241,17 +237,10 @@ subroutine qsRGTeh(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d ! Diagonalize Hamiltonian in AO basis - if(nBas .eq. nOrb) then - Fp = matmul(transpose(X), matmul(F, X)) - cp(:,:) = Fp(:,:) - call diagonalize_matrix(nOrb, cp, eGT) - c = matmul(X, cp) - else - Fp = matmul(transpose(c), matmul(F, c)) - cp(:,:) = Fp(:,:) - call diagonalize_matrix(nOrb, cp, eGT) - c = matmul(c, cp) - endif + Fp = matmul(transpose(X), matmul(F, X)) + cp(:,:) = Fp(:,:) + call diagonalize_matrix(nOrb, cp, eGT) + c = matmul(X, cp) ! Compute new density matrix in the AO basis diff --git a/src/GW/RG0W0.f90 b/src/GW/RG0W0.f90 index 6efcd42..5362af0 100644 --- a/src/GW/RG0W0.f90 +++ b/src/GW/RG0W0.f90 @@ -103,10 +103,10 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA ! Compute screening ! !-------------------! - call phLR_A(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph) - if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) + call phRLR_A(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph) + if(.not.TDA_W) call phRLR_B(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) - call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) + call phRLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) if(print_W) call print_excitation_energies('phRPA@RHF','singlet',nS,Om) @@ -160,10 +160,10 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA ! Compute the RPA correlation energy - call phLR_A(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph) - if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) + call phRLR_A(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph) + if(.not.TDA_W) call phRLR_B(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) - call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) + call phRLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) !--------------! ! Dump results ! diff --git a/src/GW/RGW_phACFDT.f90 b/src/GW/RGW_phACFDT.f90 index 154fa6f..4b2286a 100644 --- a/src/GW/RGW_phACFDT.f90 +++ b/src/GW/RGW_phACFDT.f90 @@ -93,10 +93,10 @@ subroutine RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nBas, isp_W = 1 - call phLR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,Aph) - if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) + call phRLR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,Aph) + if(.not.TDA_W) call phRLR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) - call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA) + call phRLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA) call RGW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) call RGW_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KA) @@ -123,10 +123,10 @@ subroutine RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nBas, if(doXBS) then - call phLR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI,Aph) - if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph) + call phRLR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI,Aph) + if(.not.TDA_W) call phRLR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph) - call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA) + call phRLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA) call RGW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) call RGW_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,KA) @@ -134,13 +134,13 @@ subroutine RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nBas, end if - call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eGW,ERI,Aph) - if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph) + call phRLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eGW,ERI,Aph) + if(.not.TDA) call phRLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph) Aph(:,:) = Aph(:,:) + KA(:,:) if(.not.TDA) Bph(:,:) = Bph(:,:) + KB(:,:) - call phLR(TDA,nS,Aph,Bph,EcAC(ispin),Om,XpY,XmY) + call phRLR(TDA,nS,Aph,Bph,EcAC(ispin),Om,XpY,XmY) call phACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY,XmY,Ec(iAC,ispin)) @@ -180,10 +180,10 @@ subroutine RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nBas, if(doXBS) then - call phLR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI,Aph) - if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph) + call phRLR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI,Aph) + if(.not.TDA_W) call phRLR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph) - call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA) + call phRLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA) call RGW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) call RGW_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,KA) @@ -191,13 +191,13 @@ subroutine RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nBas, end if - call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eGW,ERI,Aph) - if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph) + call phRLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eGW,ERI,Aph) + if(.not.TDA) call phRLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph) Aph(:,:) = Aph(:,:) + KA(:,:) if(.not.TDA) Bph(:,:) = Bph(:,:) + KB(:,:) - call phLR(TDA,nS,Aph,Bph,EcAC(ispin),Om,XpY,XmY) + call phRLR(TDA,nS,Aph,Bph,EcAC(ispin),Om,XpY,XmY) call phACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY,XmY,Ec(iAC,ispin)) diff --git a/src/GW/RGW_phBSE.f90 b/src/GW/RGW_phBSE.f90 index 4e1a926..6cf1d09 100644 --- a/src/GW/RGW_phBSE.f90 +++ b/src/GW/RGW_phBSE.f90 @@ -83,10 +83,10 @@ subroutine RGW_phBSE(dophBSE2,exchange_kernel,TDA_W,TDA,dBSE,dTDA,singlet,triple isp_W = 1 EcRPA = 0d0 - call phLR_A(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,eW,ERI,Aph) - if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) + call phRLR_A(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,eW,ERI,Aph) + if(.not.TDA_W) call phRLR_B(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) - call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA) + call phRLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA) call RGW_excitation_density(nOrb,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) call RGW_phBSE_static_kernel_A(eta,nOrb,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KA_sta) @@ -102,8 +102,8 @@ subroutine RGW_phBSE(dophBSE2,exchange_kernel,TDA_W,TDA,dBSE,dTDA,singlet,triple ! Compute BSE excitation energies - call phLR_A(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph) - if(.not.TDA) call phLR_B(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) + call phRLR_A(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph) + if(.not.TDA) call phRLR_B(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) ! Second-order BSE static kernel @@ -127,7 +127,7 @@ subroutine RGW_phBSE(dophBSE2,exchange_kernel,TDA_W,TDA,dBSE,dTDA,singlet,triple Aph(:,:) = Aph(:,:) + KA_sta(:,:) if(.not.TDA) Bph(:,:) = Bph(:,:) + KB_sta(:,:) - call phLR(TDA,nS,Aph,Bph,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE) + call phRLR(TDA,nS,Aph,Bph,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE) call print_excitation_energies('phBSE@GW@RHF','singlet',nS,OmBSE) call phLR_transition_vectors(.true.,nOrb,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE) @@ -160,13 +160,13 @@ subroutine RGW_phBSE(dophBSE2,exchange_kernel,TDA_W,TDA,dBSE,dTDA,singlet,triple ! Compute BSE excitation energies - call phLR_A(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph) - if(.not.TDA) call phLR_B(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) + call phRLR_A(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph) + if(.not.TDA) call phRLR_B(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) Aph(:,:) = Aph(:,:) + KA_sta(:,:) if(.not.TDA) Bph(:,:) = Bph(:,:) + KB_sta(:,:) - call phLR(TDA,nS,Aph,Bph,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE) + call phRLR(TDA,nS,Aph,Bph,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE) call print_excitation_energies('phBSE@GW@RHF','triplet',nS,OmBSE) call phLR_transition_vectors(.false.,nOrb,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE) diff --git a/src/GW/RGW_ppBSE.f90 b/src/GW/RGW_ppBSE.f90 index c535657..2bd1767 100644 --- a/src/GW/RGW_ppBSE.f90 +++ b/src/GW/RGW_ppBSE.f90 @@ -98,11 +98,10 @@ subroutine RGW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nOrb,nOrb,nS), & Aph(nS,nS),Bph(nS,nS)) - call phLR_A(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,eW,ERI,Aph) + call phRLR_A(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,eW,ERI,Aph) + if(.not.TDA_W) call phRLR_B(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) - if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) - - call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA) + call phRLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA) ! call phLR_transition_vectors(.true.,nOrb,nC,nO,nV,nR,nS,dipole_int,OmRPA,XpY_RPA,XmY_RPA) call RGW_excitation_density(nOrb,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) diff --git a/src/GW/ccRG0W0.f90 b/src/GW/ccRG0W0.f90 index f5ea24e..1ee417d 100644 --- a/src/GW/ccRG0W0.f90 +++ b/src/GW/ccRG0W0.f90 @@ -93,10 +93,10 @@ subroutine ccRG0W0(maxSCF,thresh,max_diis,nBas,nOrb,nC,nO,nV,nR,nS,ERI,ENuc,ERHF allocate(Om(nS),Aph(nS,nS),Bph(nS,nS),XpY(nS,nS),XmY(nS,nS),rho(nOrb,nOrb,nS)) - call phLR_A(isp_W,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph) - call phLR_B(isp_W,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) + call phRLR_A(isp_W,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph) + call phRLR_B(isp_W,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) - call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) + call phRLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call RGW_excitation_density(nOrb,nC,nO,nR,nS,ERI,XpY,rho) diff --git a/src/GW/evRGW.f90 b/src/GW/evRGW.f90 index 3d89073..90677ce 100644 --- a/src/GW/evRGW.f90 +++ b/src/GW/evRGW.f90 @@ -120,10 +120,10 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop ! Compute screening - call phLR_A(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph) - if(.not.TDA_W) call phLR_B(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) + call phRLR_A(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph) + if(.not.TDA_W) call phRLR_B(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) - call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) + call phRLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) ! Compute spectral weights diff --git a/src/GW/qsRGW.f90 b/src/GW/qsRGW.f90 index 43f5d9f..7adf22b 100644 --- a/src/GW/qsRGW.f90 +++ b/src/GW/qsRGW.f90 @@ -202,10 +202,10 @@ subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop ! Compute linear response - call phLR_A(ispin,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO,Aph) - if(.not.TDA_W) call phLR_B(ispin,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph) + call phRLR_A(ispin,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO,Aph) + if(.not.TDA_W) call phRLR_B(ispin,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph) - call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) + call phRLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) if(print_W) call print_excitation_energies('phRPA@GW@RHF','singlet',nS,Om) call RGW_excitation_density(nOrb,nC,nO,nR,nS,ERI_MO,XpY,rho) diff --git a/src/GW/ufRG0W0.f90 b/src/GW/ufRG0W0.f90 index 010dd45..d4b5304 100644 --- a/src/GW/ufRG0W0.f90 +++ b/src/GW/ufRG0W0.f90 @@ -96,10 +96,10 @@ subroutine ufRG0W0(dotest,TDA_W,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) allocate(Om(nS),Aph(nS,nS),Bph(nS,nS),XpY(nS,nS),XmY(nS,nS),rho(nOrb,nOrb,nS)) - call phLR_A(isp_W,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph) - call phLR_B(isp_W,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) + call phRLR_A(isp_W,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph) + call phRLR_B(isp_W,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) - call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) + call phRLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) if(print_W) call print_excitation_energies('phRPA@RHF','singlet',nS,Om) diff --git a/src/GW/ufRGW.f90 b/src/GW/ufRGW.f90 index 970ef14..dc5194a 100644 --- a/src/GW/ufRGW.f90 +++ b/src/GW/ufRGW.f90 @@ -96,10 +96,10 @@ subroutine ufRGW(dotest,TDA_W,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) ispin = 1 - call phLR_A(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph) - call phLR_B(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) + call phRLR_A(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph) + call phRLR_B(ispin,dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) - call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) + call phRLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) if(print_W) call print_excitation_energies('phRPA@RHF','singlet',nS,Om) diff --git a/src/HF/RHF_search.f90 b/src/HF/RHF_search.f90 index 7b7801f..780a001 100644 --- a/src/HF/RHF_search.f90 +++ b/src/HF/RHF_search.f90 @@ -126,8 +126,8 @@ subroutine RHF_search(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN ispin = 1 - call phLR_A(ispin,.false.,nOrb,nC,nO,nV,nR,nS,1d0,e,ERI_MO,Aph) - call phLR_B(ispin,.false.,nOrb,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph) + call phRLR_A(ispin,.false.,nOrb,nC,nO,nV,nR,nS,1d0,e,ERI_MO,Aph) + call phRLR_B(ispin,.false.,nOrb,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph) AB(:,:) = Aph(:,:) + Bph(:,:) diff --git a/src/HF/RHF_stability.f90 b/src/HF/RHF_stability.f90 index 154a4f9..b8b033b 100644 --- a/src/HF/RHF_stability.f90 +++ b/src/HF/RHF_stability.f90 @@ -38,8 +38,8 @@ subroutine RHF_stability(nBas,nC,nO,nV,nR,nS,eHF,ERI) ispin = 1 - call phLR_A(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,A) - call phLR_B(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,ERI,B) + call phRLR_A(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,A) + call phRLR_B(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,ERI,B) AB(:,:) = A(:,:) + B(:,:) @@ -115,8 +115,8 @@ subroutine RHF_stability(nBas,nC,nO,nV,nR,nS,eHF,ERI) ispin = 2 - call phLR_A(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,A) - call phLR_B(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,ERI,B) + call phRLR_A(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,A) + call phRLR_B(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,ERI,B) AB(:,:) = A(:,:) + B(:,:) diff --git a/src/LR/phLR.f90 b/src/LR/phRLR.f90 similarity index 97% rename from src/LR/phLR.f90 rename to src/LR/phRLR.f90 index 6040ad7..4eb74bc 100644 --- a/src/LR/phLR.f90 +++ b/src/LR/phRLR.f90 @@ -1,4 +1,4 @@ -subroutine phLR(TDA,nS,Aph,Bph,EcRPA,Om,XpY,XmY) +subroutine phRLR(TDA,nS,Aph,Bph,EcRPA,Om,XpY,XmY) ! Compute linear response diff --git a/src/LR/phLR_A.f90 b/src/LR/phRLR_A.f90 similarity index 98% rename from src/LR/phLR_A.f90 rename to src/LR/phRLR_A.f90 index 708799a..75e0352 100644 --- a/src/LR/phLR_A.f90 +++ b/src/LR/phRLR_A.f90 @@ -1,4 +1,4 @@ -subroutine phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,Aph) +subroutine phRLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,Aph) ! Compute resonant block of the ph channel diff --git a/src/LR/phLR_B.f90 b/src/LR/phRLR_B.f90 similarity index 97% rename from src/LR/phLR_B.f90 rename to src/LR/phRLR_B.f90 index 9645952..19cc7cb 100644 --- a/src/LR/phLR_B.f90 +++ b/src/LR/phRLR_B.f90 @@ -1,4 +1,4 @@ -subroutine phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph) +subroutine phRLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph) ! Compute the coupling block of the ph channel diff --git a/src/RPA/crACFDT.f90 b/src/RPA/crACFDT.f90 index 296d9f5..73127bc 100644 --- a/src/RPA/crACFDT.f90 +++ b/src/RPA/crACFDT.f90 @@ -87,10 +87,10 @@ subroutine crACFDT(exchange_kernel,dRPA,TDA,singlet,triplet,nBas,nC,nO,nV,nR,nS, lambda = -rAC(iAC) - call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,Aph) - if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph) + call phRLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,Aph) + if(.not.TDA) call phRLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph) - call phLR(TDA,nS,Aph,Bph,EcAc(ispin),Om,XpY,XmY) + call phRLR(TDA,nS,Aph,Bph,EcAc(ispin),Om,XpY,XmY) call phACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY,XmY,Ec(iAC,ispin)) @@ -128,10 +128,10 @@ subroutine crACFDT(exchange_kernel,dRPA,TDA,singlet,triplet,nBas,nC,nO,nV,nR,nS, lambda = -rAC(iAC) - call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,Aph) - if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph) + call phRLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,Aph) + if(.not.TDA) call phRLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph) - call phLR(TDA,nS,Aph,Bph,EcAc(ispin),Om,XpY,XmY) + call phRLR(TDA,nS,Aph,Bph,EcAc(ispin),Om,XpY,XmY) call phACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY,XmY,Ec(iAC,ispin)) diff --git a/src/RPA/crGRPA.f90 b/src/RPA/crGRPA.f90 index 33db3a8..c84166a 100644 --- a/src/RPA/crGRPA.f90 +++ b/src/RPA/crGRPA.f90 @@ -58,8 +58,8 @@ subroutine crGRPA(dotest,TDA,nOrb,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF) allocate(Om(nS),XpY(nS,nS),XmY(nS,nS),Aph(nS,nS),Bph(nS,nS)) - call phLR_A(dRPA,nOrb,nC,nO,nV,nR,nS,-1d0,eHF,ERI,Aph) - if(.not.TDA) call phLR_B(dRPA,nOrb,nC,nO,nV,nR,nS,-1d0,ERI,Bph) + call phGLR_A(dRPA,nOrb,nC,nO,nV,nR,nS,-1d0,eHF,ERI,Aph) + if(.not.TDA) call phGLR_B(dRPA,nOrb,nC,nO,nV,nR,nS,-1d0,ERI,Bph) call phGLR(TDA,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call print_excitation_energies('crRPA@GHF','spinorbital',nS,Om) diff --git a/src/RPA/crRRPA.f90 b/src/RPA/crRRPA.f90 index e2c64df..537ba7f 100644 --- a/src/RPA/crRRPA.f90 +++ b/src/RPA/crRRPA.f90 @@ -69,10 +69,10 @@ subroutine crRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO, ispin = 1 - call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,-1d0,eHF,ERI,Aph) - if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,-1d0,ERI,Bph) + call phRLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,-1d0,eHF,ERI,Aph) + if(.not.TDA) call phRLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,-1d0,ERI,Bph) - call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) + call phRLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) 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) @@ -84,10 +84,10 @@ subroutine crRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO, ispin = 2 - call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,-1d0,eHF,ERI,Aph) - if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,-1d0,ERI,Bph) + call phRLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,-1d0,eHF,ERI,Aph) + if(.not.TDA) call phRLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,-1d0,ERI,Bph) - call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) + call phRLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) call print_excitation_energies('crRPA@RHF','triplet',nS,Om) call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY) diff --git a/src/RPA/phACFDT.f90 b/src/RPA/phACFDT.f90 index c6e9e2d..d3e1e90 100644 --- a/src/RPA/phACFDT.f90 +++ b/src/RPA/phACFDT.f90 @@ -97,10 +97,10 @@ subroutine phACFDT(exchange_kernel,dRPA,TDA,singlet,triplet,nBas,nC,nO,nV,nR,nS, lambda = rAC(iAC) - call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,Aph) - if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph) + call phRLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,Aph) + if(.not.TDA) call phRLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph) - call phLR(TDA,nS,Aph,Bph,EcAc(ispin),Om,XpY,XmY) + call phRLR(TDA,nS,Aph,Bph,EcAc(ispin),Om,XpY,XmY) call phACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY,XmY,Ec(iAC,ispin)) @@ -138,10 +138,10 @@ subroutine phACFDT(exchange_kernel,dRPA,TDA,singlet,triplet,nBas,nC,nO,nV,nR,nS, lambda = rAC(iAC) - call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,Aph) - if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph) + call phRLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,Aph) + if(.not.TDA) call phRLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph) - call phLR(TDA,nS,Aph,Bph,EcAc(ispin),Om,XpY,XmY) + call phRLR(TDA,nS,Aph,Bph,EcAc(ispin),Om,XpY,XmY) call phACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY,XmY,Ec(iAC,ispin)) diff --git a/src/RPA/phGRPAx.f90 b/src/RPA/phGRPAx.f90 index acf4b0c..71ae6d9 100644 --- a/src/RPA/phGRPAx.f90 +++ b/src/RPA/phGRPAx.f90 @@ -59,7 +59,7 @@ subroutine phGRPAx(dotest,TDA,nOrb,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF) allocate(Om(nS),XpY(nS,nS),XmY(nS,nS),Aph(nS,nS),Bph(nS,nS)) call phGLR_A(dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph) - if(.not.TDA) call phLR_B(dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) + if(.not.TDA) call phGLR_B(dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) call phGLR(TDA,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call print_excitation_energies('phRPAx@GHF','spinorbital',nS,Om) diff --git a/src/RPA/phRRPA.f90 b/src/RPA/phRRPA.f90 index 48f3c5c..dec2f79 100644 --- a/src/RPA/phRRPA.f90 +++ b/src/RPA/phRRPA.f90 @@ -73,17 +73,10 @@ subroutine phRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO, ispin = 1 - !call wall_time(t1) - call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI,Aph) - if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph) + call phRLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI,Aph) + if(.not.TDA) call phRLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph) - call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) - !call wall_time(t2) - !print *, "wall time for dRPA on CPU (sec) = ", t2 - t1 - !do ia = 1, nS - ! write(112, *) Om(ia) - !enddo - !stop + call phRLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) 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) @@ -95,10 +88,10 @@ subroutine phRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO, ispin = 2 - call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI,Aph) - if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph) + call phRLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI,Aph) + if(.not.TDA) call phRLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph) - call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) + call phRLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) 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) diff --git a/src/RPA/phRRPAx.f90 b/src/RPA/phRRPAx.f90 index 38a6243..b0a32ed 100644 --- a/src/RPA/phRRPAx.f90 +++ b/src/RPA/phRRPAx.f90 @@ -70,10 +70,10 @@ subroutine phRRPAx(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO ispin = 1 - call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,e,ERI,Aph) - if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) + call phRLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,e,ERI,Aph) + if(.not.TDA) call phRLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) - call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) + call phRLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) call print_excitation_energies('phRPAx@RHF','singlet',nS,Om) call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY) @@ -85,10 +85,10 @@ subroutine phRRPAx(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO ispin = 2 - call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,e,ERI,Aph) - if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) + call phRLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,e,ERI,Aph) + if(.not.TDA) call phRLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) - call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) + call phRLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) call print_excitation_energies('phRPAx@RHF','triplet',nS,Om) call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)