diff --git a/src/CC/static_screening.f90 b/src/CC/static_screening.f90 index 9e7f299..cf9f184 100644 --- a/src/CC/static_screening.f90 +++ b/src/CC/static_screening.f90 @@ -53,7 +53,7 @@ subroutine static_screening(nBas,nC,nO,nV,nR,eW,ERI,dbERI) TDA = .false. call linear_response(ispin,.true.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,EcRPA,Om,XpY,XmY) - call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho) + call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho) do p=1,nBas do q=1,nBas diff --git a/src/GW/Bethe_Salpeter.f90 b/src/GW/Bethe_Salpeter.f90 index 77c9360..2687f6d 100644 --- a/src/GW/Bethe_Salpeter.f90 +++ b/src/GW/Bethe_Salpeter.f90 @@ -68,7 +68,7 @@ subroutine Bethe_Salpeter(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBa call linear_response(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, & EcRPA,OmRPA,XpY_RPA,XmY_RPA) - call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) + call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) call BSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KA_sta) call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KB_sta) @@ -167,4 +167,4 @@ subroutine Bethe_Salpeter(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBa end if -end subroutine Bethe_Salpeter +end subroutine diff --git a/src/GW/Bethe_Salpeter_pp.f90 b/src/GW/Bethe_Salpeter_pp.f90 index 0e7a69e..cb5ae31 100644 --- a/src/GW/Bethe_Salpeter_pp.f90 +++ b/src/GW/Bethe_Salpeter_pp.f90 @@ -67,7 +67,7 @@ subroutine Bethe_Salpeter_pp(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,E call linear_response(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, & EcRPA,OmRPA,XpY_RPA,XmY_RPA) - call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) + call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) !------------------- ! Singlet manifold diff --git a/src/GW/Bethe_Salpeter_pp_so.f90 b/src/GW/Bethe_Salpeter_pp_so.f90 index 16333ea..ab5f671 100644 --- a/src/GW/Bethe_Salpeter_pp_so.f90 +++ b/src/GW/Bethe_Salpeter_pp_so.f90 @@ -67,7 +67,7 @@ subroutine Bethe_Salpeter_pp_so(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,n call linear_response(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, & EcRPA,OmRPA,XpY_RPA,XmY_RPA) - call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) + call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) write(*,*) '****************' write(*,*) '*** SpinOrbs ***' diff --git a/src/GW/G0W0.f90 b/src/GW/G0W0.f90 index b79d77f..f448df7 100644 --- a/src/GW/G0W0.f90 +++ b/src/GW/G0W0.f90 @@ -130,7 +130,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTD ! Compute spectral weights ! !--------------------------! - call excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY_RPA,rho_RPA) + call GW_excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY_RPA,rho_RPA) !------------------------! ! Compute GW self-energy ! diff --git a/src/GW/excitation_density.f90 b/src/GW/GW_excitation_density.f90 similarity index 90% rename from src/GW/excitation_density.f90 rename to src/GW/GW_excitation_density.f90 index 0baa5fb..b00f3ca 100644 --- a/src/GW/excitation_density.f90 +++ b/src/GW/GW_excitation_density.f90 @@ -1,4 +1,4 @@ -subroutine excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho) +subroutine GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho) ! Compute excitation densities @@ -40,4 +40,4 @@ subroutine excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho) !$OMP END DO !$OMP END PARALLEL -end subroutine excitation_density +end subroutine diff --git a/src/GW/SRG_qsGW.f90 b/src/GW/SRG_qsGW.f90 index 7745817..03acb89 100644 --- a/src/GW/SRG_qsGW.f90 +++ b/src/GW/SRG_qsGW.f90 @@ -192,7 +192,7 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE call wall_time(tex1) - call excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY_RPA,rho_RPA) + call GW_excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY_RPA,rho_RPA) call wall_time(tex2) tex=tex+tex2-tex1 diff --git a/src/GW/XBSE.f90 b/src/GW/XBSE.f90 index 9e8eb92..6b4bae0 100644 --- a/src/GW/XBSE.f90 +++ b/src/GW/XBSE.f90 @@ -64,7 +64,7 @@ subroutine XBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI, call linear_response(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, & EcRPA,OmRPA,XpY_RPA,XmY_RPA) - call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) + call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) call XBSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KA_sta,eW,eGW) call XBSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KB_sta,eW) diff --git a/src/GW/evGW.f90 b/src/GW/evGW.f90 index d5bfbce..bbbf4fb 100644 --- a/src/GW/evGW.f90 +++ b/src/GW/evGW.f90 @@ -157,7 +157,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE, ! Compute spectral weights - call excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY_RPA,rho_RPA) + call GW_excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY_RPA,rho_RPA) ! Compute correlation part of the self-energy diff --git a/src/GW/qsGW.f90 b/src/GW/qsGW.f90 index dd2e82a..d399f4c 100644 --- a/src/GW/qsGW.f90 +++ b/src/GW/qsGW.f90 @@ -184,7 +184,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE, ! Compute correlation part of the self-energy - call excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY_RPA,rho_RPA) + call GW_excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY_RPA,rho_RPA) if(regularize) then diff --git a/src/GW/soBSE.f90 b/src/GW/soBSE.f90 index 28266df..f04a5b3 100644 --- a/src/GW/soBSE.f90 +++ b/src/GW/soBSE.f90 @@ -62,7 +62,7 @@ subroutine soBSE(TDA_W,TDA,eta,nBas,nC,nO,nV,nR,nS,ERI,eW,eGW) call linear_response(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, & EcRPA,OmRPA,XpY_RPA,XmY_RPA) - call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) + call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) call static_screening_WA_so(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,WA_sta) call static_screening_WB_so(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,WB_sta) @@ -119,4 +119,4 @@ subroutine soBSE(TDA_W,TDA,eta,nBas,nC,nO,nV,nR,nS,ERI,eW,eGW) ! call matout(nO*nO,nV*nV,t) -end subroutine soBSE +end subroutine diff --git a/src/GW/soG0W0.f90 b/src/GW/soG0W0.f90 index 8d7f815..2d39b12 100644 --- a/src/GW/soG0W0.f90 +++ b/src/GW/soG0W0.f90 @@ -143,7 +143,7 @@ subroutine soG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,e ! Compute spectral weights ! !--------------------------! - call excitation_density(nBas2,nC2,nO2,nR2,nS2,sERI,XpY_RPA,rho_RPA) + call GW_excitation_density(nBas2,nC2,nO2,nR2,nS2,sERI,XpY_RPA,rho_RPA) !------------------------! ! Compute GW self-energy ! diff --git a/src/GW/ufG0W0.f90 b/src/GW/ufG0W0.f90 index 9dc0b98..72887d2 100644 --- a/src/GW/ufG0W0.f90 +++ b/src/GW/ufG0W0.f90 @@ -222,7 +222,7 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,TDA_W) !--------------------------! ! Compute spectral weights ! !--------------------------! - call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) + call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) !---------! ! Block F ! diff --git a/src/RPA/ACFDT.f90 b/src/RPA/ACFDT.f90 index 3a55c37..9cc066e 100644 --- a/src/RPA/ACFDT.f90 +++ b/src/RPA/ACFDT.f90 @@ -73,7 +73,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,nB call linear_response(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, & EcRPA,OmRPA,XpY_RPA,XmY_RPA) - call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) + call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) call BSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,WA) call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,WB) @@ -101,7 +101,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,nB call linear_response(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, & EcRPA,OmRPA,XpY_RPA,XmY_RPA) - call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) + call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) ! call print_excitation('W^lambda: ',isp_W,nS,OmRPA) call BSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WA) @@ -153,7 +153,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,nB call linear_response(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, & EcRPA,OmRPA,XpY_RPA,XmY_RPA) - call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) + call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) call BSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WA) call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WB) diff --git a/src/RPA/ACFDT_cr.f90 b/src/RPA/ACFDT_cr.f90 index 4df5b02..ab08fd2 100644 --- a/src/RPA/ACFDT_cr.f90 +++ b/src/RPA/ACFDT_cr.f90 @@ -74,7 +74,7 @@ subroutine ACFDT_cr(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta call linear_response(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, & EcRPA,OmRPA,XpY_RPA,XmY_RPA) - call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) + call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) call BSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,WA) call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,WB) @@ -102,7 +102,7 @@ subroutine ACFDT_cr(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta call linear_response(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, & EcRPA,OmRPA,XpY_RPA,XmY_RPA) - call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) + call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) ! call print_excitation('W^lambda: ',isp_W,nS,OmRPA) call BSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WA) @@ -154,7 +154,7 @@ subroutine ACFDT_cr(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta call linear_response(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, & EcRPA,OmRPA,XpY_RPA,XmY_RPA) - call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) + call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) call BSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WA) call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WB)