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rename phLR -> phRLR
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@pfloos
pfloos committed Dec 19, 2024
1 parent 10aa54e commit 0730247
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Showing 29 changed files with 128 additions and 147 deletions.
4 changes: 2 additions & 2 deletions src/CI/RCIS.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -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)'
Expand Down Expand Up @@ -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)'
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2 changes: 1 addition & 1 deletion src/GF/GGF2_phBSE.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -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)

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12 changes: 6 additions & 6 deletions src/GF/RGF2_phBSE.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -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

Expand All @@ -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)

Expand All @@ -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

Expand All @@ -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)

Expand Down
12 changes: 6 additions & 6 deletions src/GT/RG0T0eh.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -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)

Expand Down Expand Up @@ -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 !
Expand Down
12 changes: 6 additions & 6 deletions src/GT/RGTpp_phACFTD.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -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))

Expand Down Expand Up @@ -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))

Expand Down
12 changes: 6 additions & 6 deletions src/GT/RGTpp_phBSE.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -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)
Expand All @@ -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)
Expand Down
6 changes: 3 additions & 3 deletions src/GT/evRGTeh.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -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)

Expand Down
25 changes: 7 additions & 18 deletions src/GT/qsRGTeh.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -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)

Expand All @@ -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

Expand All @@ -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

Expand Down
12 changes: 6 additions & 6 deletions src/GW/RG0W0.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -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)

Expand Down Expand Up @@ -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 !
Expand Down
30 changes: 15 additions & 15 deletions src/GW/RGW_phACFDT.f90
View file
Original file line number Diff line number Diff line change
Expand Up @@ -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)
Expand All @@ -123,24 +123,24 @@ 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)
if(.not.TDA) call RGW_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,KB)

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))

Expand Down Expand Up @@ -180,24 +180,24 @@ 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)
if(.not.TDA) call RGW_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,KB)

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))

Expand Down
18 changes: 9 additions & 9 deletions src/GW/RGW_phBSE.f90
View file
Original file line number Diff line number Diff line change
Expand Up @@ -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)
Expand All @@ -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

Expand All @@ -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)
Expand Down Expand Up @@ -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)
Expand Down
7 changes: 3 additions & 4 deletions src/GW/RGW_ppBSE.f90
View file
Original file line number Diff line number Diff line change
Expand Up @@ -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)
Expand Down
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