From d704b367bc1666c32f897ca0777737438c67700d Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 4 Jul 2023 11:56:00 +0200 Subject: [PATCH] rename more files --- src/GF/G0F2.f90 | 6 +-- src/GF/{BSE2.f90 => GF2_phBSE2.f90} | 4 +- ...elf_energy_GF2.f90 => GF2_self_energy.f90} | 4 +- ..._GF2_diag.f90 => GF2_self_energy_diag.f90} | 4 +- src/GF/evGF2.f90 | 6 +-- src/GF/qsGF2.f90 | 6 +-- src/GT/G0T0eh.f90 | 2 +- src/GT/G0T0pp.f90 | 12 ++--- ...he_Salpeter_Tmatrix.f90 => GTpp_phBSE.f90} | 8 ++-- ...Salpeter_Tmatrix_pp.f90 => GTpp_ppBSE.f90} | 8 ++-- src/GT/evGTpp.f90 | 34 +++++++------- src/GT/qsGTpp.f90 | 6 +-- src/GW/G0W0.f90 | 6 +-- src/GW/{Bethe_Salpeter.f90 => GW_phBSE.f90} | 2 +- .../{Bethe_Salpeter_pp.f90 => GW_ppBSE.f90} | 4 +- src/GW/SRG_qsGW.f90 | 3 +- src/GW/evGW.f90 | 46 +++++++++---------- src/GW/qsGW.f90 | 3 +- 18 files changed, 81 insertions(+), 83 deletions(-) rename src/GF/{BSE2.f90 => GF2_phBSE2.f90} (97%) rename src/GF/{self_energy_GF2.f90 => GF2_self_energy.f90} (94%) rename src/GF/{self_energy_GF2_diag.f90 => GF2_self_energy_diag.f90} (93%) rename src/GT/{Bethe_Salpeter_Tmatrix.f90 => GTpp_phBSE.f90} (94%) rename src/GT/{Bethe_Salpeter_Tmatrix_pp.f90 => GTpp_ppBSE.f90} (95%) rename src/GW/{Bethe_Salpeter.f90 => GW_phBSE.f90} (97%) rename src/GW/{Bethe_Salpeter_pp.f90 => GW_ppBSE.f90} (97%) diff --git a/src/GF/G0F2.f90 b/src/GF/G0F2.f90 index 0429863..9cb7aba 100644 --- a/src/GF/G0F2.f90 +++ b/src/GF/G0F2.f90 @@ -66,7 +66,7 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linearize,eta,regularize else - call self_energy_GF2_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,eHF,ERI,SigC,Z) + call GF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,eHF,ERI,SigC,Z) end if @@ -95,8 +95,8 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linearize,eta,regularize if(BSE) then - call BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF2,EcBSE) + call GF2_phBSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF2,EcBSE) end if -end subroutine G0F2 +end subroutine diff --git a/src/GF/BSE2.f90 b/src/GF/GF2_phBSE2.f90 similarity index 97% rename from src/GF/BSE2.f90 rename to src/GF/GF2_phBSE2.f90 index e971ceb..3acba64 100644 --- a/src/GF/BSE2.f90 +++ b/src/GF/GF2_phBSE2.f90 @@ -1,4 +1,4 @@ -subroutine BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF,EcBSE) +subroutine GF2_phBSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF,EcBSE) ! Compute the second-order Bethe-Salpeter excitation energies @@ -126,4 +126,4 @@ subroutine BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI, end if -end subroutine BSE2 +end subroutine diff --git a/src/GF/self_energy_GF2.f90 b/src/GF/GF2_self_energy.f90 similarity index 94% rename from src/GF/self_energy_GF2.f90 rename to src/GF/GF2_self_energy.f90 index f4b8e90..106b2c6 100644 --- a/src/GF/self_energy_GF2.f90 +++ b/src/GF/GF2_self_energy.f90 @@ -1,4 +1,4 @@ -subroutine self_energy_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z) +subroutine GF2_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z) ! Compute GF2 self-energy and its renormalization factor @@ -70,4 +70,4 @@ subroutine self_energy_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z) Z(:) = 1d0/(1d0 - Z(:)) -end subroutine self_energy_GF2 +end subroutine diff --git a/src/GF/self_energy_GF2_diag.f90 b/src/GF/GF2_self_energy_diag.f90 similarity index 93% rename from src/GF/self_energy_GF2_diag.f90 rename to src/GF/GF2_self_energy_diag.f90 index c64d507..b9f5aba 100644 --- a/src/GF/self_energy_GF2_diag.f90 +++ b/src/GF/GF2_self_energy_diag.f90 @@ -1,4 +1,4 @@ -subroutine self_energy_GF2_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z) +subroutine GF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z) ! Compute diagonal part of the GF2 self-energy and its renormalization factor @@ -66,4 +66,4 @@ subroutine self_energy_GF2_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z) Z(:) = 1d0/(1d0 - Z(:)) -end subroutine self_energy_GF2_diag +end subroutine diff --git a/src/GF/evGF2.f90 b/src/GF/evGF2.f90 index ef81d4a..f9131bc 100644 --- a/src/GF/evGF2.f90 +++ b/src/GF/evGF2.f90 @@ -86,7 +86,7 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet,triplet, else - call self_energy_GF2_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z) + call GF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z) end if @@ -143,8 +143,8 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet,triplet, if(BSE) then - call BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF2,EcBSE) + call GF2_phBSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF2,EcBSE) end if -end subroutine evGF2 +end subroutine diff --git a/src/GF/qsGF2.f90 b/src/GF/qsGF2.f90 index bf187b0..8f80d52 100644 --- a/src/GF/qsGF2.f90 +++ b/src/GF/qsGF2.f90 @@ -153,7 +153,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet, else - call self_energy_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI_MO,SigC,Z) + call GF2_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI_MO,SigC,Z) end if @@ -262,7 +262,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet, if(BSE) then - call BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eHF,eGF2,EcBSE) + call GF2_phBSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eHF,eGF2,EcBSE) write(*,*) write(*,*)'-------------------------------------------------------------------------------' @@ -275,4 +275,4 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet, end if -end subroutine qsGF2 +end subroutine diff --git a/src/GT/G0T0eh.f90 b/src/GT/G0T0eh.f90 index de6e17f..d38fbce 100644 --- a/src/GT/G0T0eh.f90 +++ b/src/GT/G0T0eh.f90 @@ -159,7 +159,7 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evD ! Find all the roots of the QP equation if necessary - ! call QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin) + ! call QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,Om,rho,eGWlin) end if diff --git a/src/GT/G0T0pp.f90 b/src/GT/G0T0pp.f90 index d3e93db..9d26e33 100644 --- a/src/GT/G0T0pp.f90 +++ b/src/GT/G0T0pp.f90 @@ -220,9 +220,9 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,pp if(BSE) then - call Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,nOOaa,nVVaa, & - Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,rho1ab,rho2ab,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,rho1aa,rho2aa, & - ERI_MO,dipole_int,eHF,eGT,EcBSE) + call GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,nOOaa,nVVaa, & + Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,rho1ab,rho2ab,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,rho1aa,rho2aa, & + ERI_MO,dipole_int,eHF,eGT,EcBSE) if(exchange_kernel) then @@ -282,9 +282,9 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,pp if(ppBSE) then - call Bethe_Salpeter_Tmatrix_pp(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOaa,nVVaa, & - Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,rho1ab,rho2ab,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,rho1aa,rho2aa, & - ERI_MO,dipole_int,eHF,eGT,EcppBSE) + call GTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOaa,nVVaa, & + Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,rho1ab,rho2ab,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,rho1aa,rho2aa, & + ERI_MO,dipole_int,eHF,eGT,EcppBSE) write(*,*) write(*,*)'-------------------------------------------------------------------------------' diff --git a/src/GT/Bethe_Salpeter_Tmatrix.f90 b/src/GT/GTpp_phBSE.f90 similarity index 94% rename from src/GT/Bethe_Salpeter_Tmatrix.f90 rename to src/GT/GTpp_phBSE.f90 index a34d4d9..0d790c2 100644 --- a/src/GT/Bethe_Salpeter_Tmatrix.f90 +++ b/src/GT/GTpp_phBSE.f90 @@ -1,6 +1,6 @@ -subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,nOOaa,nVVaa, & - Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,rho1ab,rho2ab,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,rho1aa,rho2aa, & - ERI,dipole_int,eT,eGT,EcBSE) +subroutine GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,nOOaa,nVVaa, & + Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,rho1ab,rho2ab,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,rho1aa,rho2aa, & + ERI,dipole_int,eT,eGT,EcBSE) ! Compute the Bethe-Salpeter excitation energies with the T-matrix kernel @@ -172,4 +172,4 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta, end if -end subroutine Bethe_Salpeter_Tmatrix +end subroutine diff --git a/src/GT/Bethe_Salpeter_Tmatrix_pp.f90 b/src/GT/GTpp_ppBSE.f90 similarity index 95% rename from src/GT/Bethe_Salpeter_Tmatrix_pp.f90 rename to src/GT/GTpp_ppBSE.f90 index f7cbd25..fb4d1bf 100644 --- a/src/GT/Bethe_Salpeter_Tmatrix_pp.f90 +++ b/src/GT/GTpp_ppBSE.f90 @@ -1,6 +1,6 @@ -subroutine Bethe_Salpeter_Tmatrix_pp(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOaa,nVVaa, & - Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,rho1ab,rho2ab,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,rho1aa,rho2aa, & - ERI,dipole_int,eT,eGT,EcBSE) +subroutine GTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOaa,nVVaa, & + Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,rho1ab,rho2ab,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,rho1aa,rho2aa, & + ERI,dipole_int,eT,eGT,EcBSE) ! Compute the Bethe-Salpeter excitation energies with the T-matrix kernel @@ -196,4 +196,4 @@ subroutine Bethe_Salpeter_Tmatrix_pp(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,e end if -end subroutine Bethe_Salpeter_Tmatrix_pp +end subroutine diff --git a/src/GT/evGTpp.f90 b/src/GT/evGTpp.f90 index 928c275..d159345 100644 --- a/src/GT/evGTpp.f90 +++ b/src/GT/evGTpp.f90 @@ -62,11 +62,11 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, & double precision,allocatable :: e_diis(:,:) double precision,allocatable :: eGT(:) double precision,allocatable :: eOld(:) - double precision,allocatable :: Omega1s(:),Omega1t(:) + double precision,allocatable :: Om1s(:),Om1t(:) double precision,allocatable :: X1s(:,:),X1t(:,:) double precision,allocatable :: Y1s(:,:),Y1t(:,:) double precision,allocatable :: rho1s(:,:,:),rho1t(:,:,:) - double precision,allocatable :: Omega2s(:),Omega2t(:) + double precision,allocatable :: Om2s(:),Om2t(:) double precision,allocatable :: X2s(:,:),X2t(:,:) double precision,allocatable :: Y2s(:,:),Y2t(:,:) double precision,allocatable :: rho2s(:,:,:),rho2t(:,:,:) @@ -94,11 +94,11 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, & ! Memory allocation - allocate(Omega1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs), & - Omega2s(nOOs),X2s(nVVs,nOOs),Y2s(nOOs,nOOs), & + allocate(Om1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs), & + Om2s(nOOs),X2s(nVVs,nOOs),Y2s(nOOs,nOOs), & rho1s(nBas,nBas,nVVs),rho2s(nBas,nBas,nOOs), & - Omega1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), & - Omega2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt), & + Om1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), & + Om2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt), & rho1t(nBas,nBas,nVVt),rho2t(nBas,nBas,nOOt), & eGT(nBas),eOld(nBas),Z(nBas),SigX(nBas),SigT(nBas), & error_diis(nBas,max_diis),e_diis(nBas,max_diis)) @@ -135,7 +135,7 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, & ! Compute linear response call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eGT,ERI_MO, & - Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin)) + Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin)) !---------------------------------------------- ! alpha-alpha block @@ -147,7 +147,7 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, & ! Compute linear response call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eGT,ERI_MO, & - Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin)) + Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin)) EcRPA(1) = EcRPA(1) - EcRPA(2) EcRPA(2) = 3d0*EcRPA(2) @@ -166,10 +166,10 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, & X1s,Y1s,rho1s,X2s,Y2s,rho2s) call GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT, & - Omega1s,rho1s,Omega2s,rho2s,EcGM,SigT) + Om1s,rho1s,Om2s,rho2s,EcGM,SigT) call GTpp_renormalization_factor(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT, & - Omega1s,rho1s,Omega2s,rho2s,Z) + Om1s,rho1s,Om2s,rho2s,Z) iblock = 4 @@ -177,10 +177,10 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, & X1t,Y1t,rho1t,X2t,Y2t,rho2t) call GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT, & - Omega1t,rho1t,Omega2t,rho2t,EcGM,SigT) + Om1t,rho1t,Om2t,rho2t,EcGM,SigT) call GTpp_renormalization_factor(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT, & - Omega1t,rho1t,Omega2t,rho2t,Z) + Om1t,rho1t,Om2t,rho2t,Z) Z(:) = 1d0/(1d0 - Z(:)) @@ -228,9 +228,9 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, & if(BSE) then - call Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, & - Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,rho1s,rho2s,Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,rho1t,rho2t, & - ERI_MO,dipole_int,eGT,eGT,EcBSE) + call GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, & + Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t,Om2t,X2t,Y2t,rho1t,rho2t, & + ERI_MO,dipole_int,eGT,eGT,EcBSE) if(exchange_kernel) then @@ -265,8 +265,8 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, & end if call ACFDT_Tmatrix(exchange_kernel,doXBS,.false.,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, & - nOOs,nVVs,nOOt,nVVt,Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,rho1s,rho2s,Omega1t,X1t,Y1t, & - Omega2t,X2t,Y2t,rho1t,rho2t,ERI_MO,eGT,eGT,EcAC) + nOOs,nVVs,nOOt,nVVt,Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t, & + Om2t,X2t,Y2t,rho1t,rho2t,ERI_MO,eGT,eGT,EcAC) if(exchange_kernel) then diff --git a/src/GT/qsGTpp.f90 b/src/GT/qsGTpp.f90 index 97dc287..4181998 100644 --- a/src/GT/qsGTpp.f90 +++ b/src/GT/qsGTpp.f90 @@ -342,9 +342,9 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T if(BSE) then - call Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, & - Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t,Om2t,X2t,Y2t,rho1t,rho2t, & - ERI_MO,dipole_int_MO,eGT,eGT,EcBSE) + call GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, & + Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t,Om2t,X2t,Y2t,rho1t,rho2t, & + ERI_MO,dipole_int_MO,eGT,eGT,EcBSE) if(exchange_kernel) then diff --git a/src/GW/G0W0.f90 b/src/GW/G0W0.f90 index f448df7..23e3999 100644 --- a/src/GW/G0W0.f90 +++ b/src/GW/G0W0.f90 @@ -201,7 +201,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTD if(BSE) then - call Bethe_Salpeter(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcBSE) + call GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcBSE) if(exchange_kernel) then @@ -252,7 +252,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTD if(ppBSE) then - call Bethe_Salpeter_pp(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcppBSE) + call GW_ppBSE(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcppBSE) write(*,*) write(*,*)'-------------------------------------------------------------------------------' @@ -276,7 +276,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTD ! call spatial_to_spin_MO_energy(nBas,eGW,nBas2,seGW) ! call spatial_to_spin_ERI(nBas,ERI_MO,nBas2,sERI) ! -! call Bethe_Salpeter_pp_so(TDA_W,TDA,singlet,triplet,eta,nBas2,nC2,nO2,nV2,nR2,nS2,sERI,dipole_int,seHF,seGW,EcppBSE) +! call GW_ppBSE_so(TDA_W,TDA,singlet,triplet,eta,nBas2,nC2,nO2,nV2,nR2,nS2,sERI,dipole_int,seHF,seGW,EcppBSE) end if diff --git a/src/GW/Bethe_Salpeter.f90 b/src/GW/GW_phBSE.f90 similarity index 97% rename from src/GW/Bethe_Salpeter.f90 rename to src/GW/GW_phBSE.f90 index 2687f6d..082919c 100644 --- a/src/GW/Bethe_Salpeter.f90 +++ b/src/GW/GW_phBSE.f90 @@ -1,4 +1,4 @@ -subroutine Bethe_Salpeter(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eW,eGW,EcBSE) +subroutine GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eW,eGW,EcBSE) ! Compute the Bethe-Salpeter excitation energies diff --git a/src/GW/Bethe_Salpeter_pp.f90 b/src/GW/GW_ppBSE.f90 similarity index 97% rename from src/GW/Bethe_Salpeter_pp.f90 rename to src/GW/GW_ppBSE.f90 index cb5ae31..75726c6 100644 --- a/src/GW/Bethe_Salpeter_pp.f90 +++ b/src/GW/GW_ppBSE.f90 @@ -1,4 +1,4 @@ -subroutine Bethe_Salpeter_pp(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eW,eGW,EcBSE) +subroutine GW_ppBSE(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eW,eGW,EcBSE) ! Compute the Bethe-Salpeter excitation energies at the pp level @@ -147,4 +147,4 @@ subroutine Bethe_Salpeter_pp(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,E end if -end subroutine Bethe_Salpeter_pp +end subroutine diff --git a/src/GW/SRG_qsGW.f90 b/src/GW/SRG_qsGW.f90 index 03acb89..cfd308e 100644 --- a/src/GW/SRG_qsGW.f90 +++ b/src/GW/SRG_qsGW.f90 @@ -309,8 +309,7 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE if(BSE) then - call Bethe_Salpeter(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO, & - eGW,eGW,EcBSE) + call GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eGW,eGW,EcBSE) if(exchange_kernel) then diff --git a/src/GW/evGW.f90 b/src/GW/evGW.f90 index bbbf4fb..4641df8 100644 --- a/src/GW/evGW.f90 +++ b/src/GW/evGW.f90 @@ -77,14 +77,14 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE, double precision,allocatable :: eGWlin(:) - integer :: nBas2 - integer :: nC2 - integer :: nO2 - integer :: nV2 - integer :: nR2 - integer :: nS2 +! integer :: nBas2 +! integer :: nC2 +! integer :: nO2 +! integer :: nV2 +! integer :: nR2 +! integer :: nS2 - double precision,allocatable :: seHF(:),seGW(:),sERI(:,:,:,:) +! double precision,allocatable :: seHF(:),seGW(:),sERI(:,:,:,:) ! Hello world @@ -259,7 +259,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE, if(BSE) then - call Bethe_Salpeter(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eGW,eGW,EcBSE) + call GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eGW,eGW,EcBSE) if(exchange_kernel) then @@ -310,7 +310,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE, if(ppBSE) then - call Bethe_Salpeter_pp(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcppBSE) + call GW_ppBSE(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcppBSE) write(*,*) write(*,*)'-------------------------------------------------------------------------------' @@ -321,20 +321,20 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE, write(*,*)'-------------------------------------------------------------------------------' write(*,*) - nBas2 = 2*nBas - nO2 = 2*nO - nV2 = 2*nV - nC2 = 2*nC - nR2 = 2*nR - nS2 = nO2*nV2 - - allocate(seHF(nBas2),seGW(nBas2),sERI(nBas2,nBas2,nBas2,nBas2)) - - call spatial_to_spin_MO_energy(nBas,eHF,nBas2,seHF) - call spatial_to_spin_MO_energy(nBas,eGW,nBas2,seGW) - call spatial_to_spin_ERI(nBas,ERI_MO,nBas2,sERI) - - call Bethe_Salpeter_pp_so(TDA_W,TDA,singlet,triplet,eta,nBas2,nC2,nO2,nV2,nR2,nS2,sERI,dipole_int,seHF,seGW,EcppBSE) +! nBas2 = 2*nBas +! nO2 = 2*nO +! nV2 = 2*nV +! nC2 = 2*nC +! nR2 = 2*nR +! nS2 = nO2*nV2 +! +! allocate(seHF(nBas2),seGW(nBas2),sERI(nBas2,nBas2,nBas2,nBas2)) +! +! call spatial_to_spin_MO_energy(nBas,eHF,nBas2,seHF) +! call spatial_to_spin_MO_energy(nBas,eGW,nBas2,seGW) +! call spatial_to_spin_ERI(nBas,ERI_MO,nBas2,sERI) +! +! call GW_ppBSE_so(TDA_W,TDA,singlet,triplet,eta,nBas2,nC2,nO2,nV2,nR2,nS2,sERI,dipole_int,seHF,seGW,EcppBSE) end if diff --git a/src/GW/qsGW.f90 b/src/GW/qsGW.f90 index d399f4c..dea364b 100644 --- a/src/GW/qsGW.f90 +++ b/src/GW/qsGW.f90 @@ -299,8 +299,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE, if(BSE) then - call Bethe_Salpeter(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO, & - eGW,eGW,EcBSE) + call GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eGW,eGW,EcBSE) if(exchange_kernel) then