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rename phLR -> phRLR

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This commit is contained in:
Pierre-Francois Loos 2024-12-19 10:03:40 +01:00
parent 10aa54e30a
commit 0730247488
29 changed files with 127 additions and 146 deletions
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4
src/CI/RCIS.f90
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@ -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)'

2
src/GF/GGF2_phBSE.f90
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@ -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)

12
src/GF/RGF2_phBSE.f90
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@ -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)

12
src/GT/RG0T0eh.f90
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@ -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 !

12
src/GT/RGTpp_phACFTD.f90
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@ -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))

12
src/GT/RGTpp_phBSE.f90
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@ -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)

6
src/GT/evRGTeh.f90
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@ -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)

17
src/GT/qsRGTeh.f90
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@ -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
! Compute new density matrix in the AO basis

12
src/GW/RG0W0.f90
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@ -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 !

30
src/GW/RGW_phACFDT.f90
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@ -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))

18
src/GW/RGW_phBSE.f90
View File

@ -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)

7
src/GW/RGW_ppBSE.f90
View File

@ -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)

6
src/GW/ccRG0W0.f90
View File

@ -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)

6
src/GW/evRGW.f90
View File

@ -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

6
src/GW/qsRGW.f90
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@ -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)

6
src/GW/ufRG0W0.f90
View File

@ -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)

6
src/GW/ufRGW.f90
View File

@ -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)

4
src/HF/RHF_search.f90
View File

@ -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(:,:)

8
src/HF/RHF_stability.f90
View File

@ -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(:,:)

2
src/LR/phLR.f90 → src/LR/phRLR.f90
View File

@ -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

2
src/LR/phLR_A.f90 → src/LR/phRLR_A.f90
View File

@ -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

2
src/LR/phLR_B.f90 → src/LR/phRLR_B.f90
View File

@ -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

12
src/RPA/crACFDT.f90
View File

@ -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))

4
src/RPA/crGRPA.f90
View File

@ -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)

12
src/RPA/crRRPA.f90
View File

@ -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)

12
src/RPA/phACFDT.f90
View File

@ -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))

2
src/RPA/phGRPAx.f90
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@ -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)

19
src/RPA/phRRPA.f90
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@ -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)

12
src/RPA/phRRPAx.f90
View File

@ -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)