From 85393db27f2d2d27b5d1bd14fe796f7b9029bc2d Mon Sep 17 00:00:00 2001 From: pfloos Date: Tue, 3 Sep 2024 16:28:18 +0200 Subject: [PATCH] renaming in GF module --- src/GF/GGF2_phBSE2.f90 | 4 ++-- src/GF/RG0F2.f90 | 10 +++++----- src/GF/{GF2_QP_graph.f90 => RGF2_QP_graph.f90} | 8 ++++---- src/GF/{GF2_SigC.f90 => RGF2_SigC.f90} | 8 ++++---- src/GF/{GF2_dSigC.f90 => RGF2_dSigC.f90} | 8 ++++---- src/GF/{GF2_phBSE2.f90 => RGF2_phBSE2.f90} | 14 +++++++------- ..._A.f90 => RGF2_phBSE2_dynamic_kernel_A.f90} | 2 +- ..._B.f90 => RGF2_phBSE2_dynamic_kernel_B.f90} | 2 +- ...90 => RGF2_phBSE2_dynamic_perturbation.f90} | 8 ++++---- ...l_A.f90 => RGF2_phBSE2_static_kernel_A.f90} | 2 +- ...l_B.f90 => RGF2_phBSE2_static_kernel_B.f90} | 2 +- src/GF/{GF2_ppBSE2.f90 => RGF2_ppBSE2.f90} | 18 +++++++++--------- ..._B.f90 => RGF2_ppBSE2_dynamic_kernel_B.f90} | 2 +- ..._C.f90 => RGF2_ppBSE2_dynamic_kernel_C.f90} | 2 +- ..._D.f90 => RGF2_ppBSE2_dynamic_kernel_D.f90} | 2 +- ...90 => RGF2_ppBSE2_dynamic_perturbation.f90} | 18 +++++++++--------- ...l_B.f90 => RGF2_ppBSE2_static_kernel_B.f90} | 2 +- ...l_C.f90 => RGF2_ppBSE2_static_kernel_C.f90} | 2 +- ...l_D.f90 => RGF2_ppBSE2_static_kernel_D.f90} | 2 +- ...elf_energy.f90 => RGF2_reg_self_energy.f90} | 2 +- ..._diag.f90 => RGF2_reg_self_energy_diag.f90} | 2 +- ...F2_self_energy.f90 => RGF2_self_energy.f90} | 2 +- ...ergy_diag.f90 => RGF2_self_energy_diag.f90} | 2 +- src/GF/evRGF2.f90 | 10 +++++----- src/GF/qsRGF2.f90 | 8 ++++---- 25 files changed, 71 insertions(+), 71 deletions(-) rename src/GF/{GF2_QP_graph.f90 => RGF2_QP_graph.f90} (88%) rename src/GF/{GF2_SigC.f90 => RGF2_SigC.f90} (75%) rename src/GF/{GF2_dSigC.f90 => RGF2_dSigC.f90} (73%) rename src/GF/{GF2_phBSE2.f90 => RGF2_phBSE2.f90} (79%) rename src/GF/{GF2_phBSE2_dynamic_kernel_A.f90 => RGF2_phBSE2_dynamic_kernel_A.f90} (98%) rename src/GF/{GF2_phBSE2_dynamic_kernel_B.f90 => RGF2_phBSE2_dynamic_kernel_B.f90} (97%) rename src/GF/{GF2_phBSE2_dynamic_perturbation.f90 => RGF2_phBSE2_dynamic_perturbation.f90} (89%) rename src/GF/{GF2_phBSE2_static_kernel_A.f90 => RGF2_phBSE2_static_kernel_A.f90} (97%) rename src/GF/{GF2_phBSE2_static_kernel_B.f90 => RGF2_phBSE2_static_kernel_B.f90} (97%) rename src/GF/{GF2_ppBSE2.f90 => RGF2_ppBSE2.f90} (82%) rename src/GF/{GF2_ppBSE2_dynamic_kernel_B.f90 => RGF2_ppBSE2_dynamic_kernel_B.f90} (97%) rename src/GF/{GF2_ppBSE2_dynamic_kernel_C.f90 => RGF2_ppBSE2_dynamic_kernel_C.f90} (97%) rename src/GF/{GF2_ppBSE2_dynamic_kernel_D.f90 => RGF2_ppBSE2_dynamic_kernel_D.f90} (97%) rename src/GF/{GF2_ppBSE2_dynamic_perturbation.f90 => RGF2_ppBSE2_dynamic_perturbation.f90} (85%) rename src/GF/{GF2_ppBSE2_static_kernel_B.f90 => RGF2_ppBSE2_static_kernel_B.f90} (96%) rename src/GF/{GF2_ppBSE2_static_kernel_C.f90 => RGF2_ppBSE2_static_kernel_C.f90} (97%) rename src/GF/{GF2_ppBSE2_static_kernel_D.f90 => RGF2_ppBSE2_static_kernel_D.f90} (97%) rename src/GF/{GF2_reg_self_energy.f90 => RGF2_reg_self_energy.f90} (97%) rename src/GF/{GF2_reg_self_energy_diag.f90 => RGF2_reg_self_energy_diag.f90} (96%) rename src/GF/{GF2_self_energy.f90 => RGF2_self_energy.f90} (96%) rename src/GF/{GF2_self_energy_diag.f90 => RGF2_self_energy_diag.f90} (95%) diff --git a/src/GF/GGF2_phBSE2.f90 b/src/GF/GGF2_phBSE2.f90 index d101ce2..307c9f9 100644 --- a/src/GF/GGF2_phBSE2.f90 +++ b/src/GF/GGF2_phBSE2.f90 @@ -51,8 +51,8 @@ subroutine GGF2_phBSE2(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF, ! Compute static kernel - call GF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KA_sta) - if(.not.TDA) call GF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_sta) + call RGF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KA_sta) + if(.not.TDA) call RGF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_sta) A_sta(:,:) = A_sta(:,:) + KA_sta(:,:) if(.not.TDA) B_sta(:,:) = B_sta(:,:) + KB_sta(:,:) diff --git a/src/GF/RG0F2.f90 b/src/GF/RG0F2.f90 index 53aeb1e..0f3646e 100644 --- a/src/GF/RG0F2.f90 +++ b/src/GF/RG0F2.f90 @@ -57,11 +57,11 @@ subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize, if(regularize) then - call GF2_reg_self_energy_diag(eta,nBas,nC,nO,nV,nR,eHF,ERI,SigC,Z) + call RGF2_reg_self_energy_diag(eta,nBas,nC,nO,nV,nR,eHF,ERI,SigC,Z) else - call GF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,eHF,ERI,SigC,Z) + call RGF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,eHF,ERI,SigC,Z) end if @@ -78,7 +78,7 @@ subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize, write(*,*) ' *** Quasiparticle energies obtained by root search *** ' write(*,*) - call GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eHF,eGF,Z) + call RGF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eHF,eGF,Z) end if @@ -91,7 +91,7 @@ subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize, if(dophBSE) then - call GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE) + call RGF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE) write(*,*) write(*,*)'-------------------------------------------------------------------------------' @@ -108,7 +108,7 @@ subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize, if(doppBSE) then - call GF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE) + call RGF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE) EcBSE(2) = 3d0*EcBSE(2) diff --git a/src/GF/GF2_QP_graph.f90 b/src/GF/RGF2_QP_graph.f90 similarity index 88% rename from src/GF/GF2_QP_graph.f90 rename to src/GF/RGF2_QP_graph.f90 index 10126fc..550e923 100644 --- a/src/GF/GF2_QP_graph.f90 +++ b/src/GF/RGF2_QP_graph.f90 @@ -1,4 +1,4 @@ -subroutine GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eOld,eGF,Z) +subroutine RGF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eOld,eGF,Z) ! Compute the graphical solution of the GF2 QP equation @@ -24,7 +24,7 @@ subroutine GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eOld,eGF,Z) integer :: nIt integer,parameter :: maxIt = 64 double precision,parameter :: thresh = 1d-6 - double precision,external :: GF2_SigC,GF2_dSigC + double precision,external :: RGF2_SigC,RGF2_dSigC double precision :: SigC,dSigC double precision :: f,df double precision :: w @@ -50,8 +50,8 @@ subroutine GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eOld,eGF,Z) nIt = nIt + 1 - SigC = GF2_SigC(p,w,eta,nBas,nC,nO,nV,nR,eOld,ERI) - dSigC = GF2_dSigC(p,w,eta,nBas,nC,nO,nV,nR,eOld,ERI) + SigC = RGF2_SigC(p,w,eta,nBas,nC,nO,nV,nR,eOld,ERI) + dSigC = RGF2_dSigC(p,w,eta,nBas,nC,nO,nV,nR,eOld,ERI) f = w - eHF(p) - SigC df = 1d0/(1d0 - dSigC) diff --git a/src/GF/GF2_SigC.f90 b/src/GF/RGF2_SigC.f90 similarity index 75% rename from src/GF/GF2_SigC.f90 rename to src/GF/RGF2_SigC.f90 index 60fcdff..190908e 100644 --- a/src/GF/GF2_SigC.f90 +++ b/src/GF/RGF2_SigC.f90 @@ -1,4 +1,4 @@ -double precision function GF2_SigC(p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI) +double precision function RGF2_SigC(p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI) ! Compute diagonal of the correlation part of the self-energy @@ -19,7 +19,7 @@ double precision function GF2_SigC(p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI) integer :: i,j,a,b double precision :: eps - GF2_SigC = 0d0 + RGF2_SigC = 0d0 ! Occupied part of the correlation self-energy @@ -28,7 +28,7 @@ double precision function GF2_SigC(p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI) do a=nO+1,nBas-nR eps = w + eHF(a) - eHF(i) - eHF(j) - GF2_SigC = GF2_SigC + (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)*eps/(eps**2 + eta**2) + RGF2_SigC = RGF2_SigC + (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)*eps/(eps**2 + eta**2) end do end do @@ -41,7 +41,7 @@ double precision function GF2_SigC(p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI) do b=nO+1,nBas-nR eps = w + eHF(i) - eHF(a) - eHF(b) - GF2_SigC = GF2_SigC + (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)*eps/(eps**2 + eta**2) + RGF2_SigC = RGF2_SigC + (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)*eps/(eps**2 + eta**2) end do end do diff --git a/src/GF/GF2_dSigC.f90 b/src/GF/RGF2_dSigC.f90 similarity index 73% rename from src/GF/GF2_dSigC.f90 rename to src/GF/RGF2_dSigC.f90 index 35327a4..b3c33fb 100644 --- a/src/GF/GF2_dSigC.f90 +++ b/src/GF/RGF2_dSigC.f90 @@ -1,4 +1,4 @@ -double precision function GF2_dSigC(p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI) +double precision function RGF2_dSigC(p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI) ! Compute diagonal of the correlation part of the self-energy @@ -21,7 +21,7 @@ double precision function GF2_dSigC(p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI) ! Initialize - GF2_dSigC = 0d0 + RGF2_dSigC = 0d0 ! Occupied part of the correlation self-energy @@ -30,7 +30,7 @@ double precision function GF2_dSigC(p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI) do a=nO+1,nBas-nR eps = w + eHF(a) - eHF(i) - eHF(j) - GF2_dSigC = GF2_dSigC - (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)*(eps**2 - eta**2)/(eps**2 + eta**2)**2 + RGF2_dSigC = RGF2_dSigC - (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)*(eps**2 - eta**2)/(eps**2 + eta**2)**2 end do end do @@ -43,7 +43,7 @@ double precision function GF2_dSigC(p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI) do b=nO+1,nBas-nR eps = w + eHF(i) - eHF(a) - eHF(b) - GF2_dSigC = GF2_dSigC - (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)*(eps**2 - eta**2)/(eps**2 + eta**2)**2 + RGF2_dSigC = RGF2_dSigC - (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)*(eps**2 - eta**2)/(eps**2 + eta**2)**2 end do end do diff --git a/src/GF/GF2_phBSE2.f90 b/src/GF/RGF2_phBSE2.f90 similarity index 79% rename from src/GF/GF2_phBSE2.f90 rename to src/GF/RGF2_phBSE2.f90 index a3e8ad8..9c3ddef 100644 --- a/src/GF/GF2_phBSE2.f90 +++ b/src/GF/RGF2_phBSE2.f90 @@ -1,4 +1,4 @@ -subroutine GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE) +subroutine RGF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE) ! Compute the second-order Bethe-Salpeter excitation energies @@ -59,8 +59,8 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI, ! Compute static kernel - call GF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KA_sta) - if(.not.TDA) call GF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_sta) + call RGF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KA_sta) + if(.not.TDA) call RGF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_sta) A_sta(:,:) = A_sta(:,:) + KA_sta(:,:) if(.not.TDA) B_sta(:,:) = B_sta(:,:) + KB_sta(:,:) @@ -74,7 +74,7 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI, ! Compute dynamic correction for BSE via perturbation theory if(dBSE) & - call GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY) + call RGF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY) end if @@ -92,8 +92,8 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI, ! Compute static kernel - call GF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KA_sta) - if(.not.TDA) call GF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_sta) + call RGF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KA_sta) + if(.not.TDA) call RGF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_sta) A_sta(:,:) = A_sta(:,:) + KA_sta(:,:) if(.not.TDA) B_sta(:,:) = B_sta(:,:) + KB_sta(:,:) @@ -107,7 +107,7 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI, ! Compute dynamic correction for BSE via perturbation theory if(dBSE) & - call GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY) + call RGF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY) end if diff --git a/src/GF/GF2_phBSE2_dynamic_kernel_A.f90 b/src/GF/RGF2_phBSE2_dynamic_kernel_A.f90 similarity index 98% rename from src/GF/GF2_phBSE2_dynamic_kernel_A.f90 rename to src/GF/RGF2_phBSE2_dynamic_kernel_A.f90 index 5dd9feb..cadd452 100644 --- a/src/GF/GF2_phBSE2_dynamic_kernel_A.f90 +++ b/src/GF/RGF2_phBSE2_dynamic_kernel_A.f90 @@ -1,4 +1,4 @@ -subroutine GF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,OmBSE,KA_dyn,ZA_dyn) +subroutine RGF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,OmBSE,KA_dyn,ZA_dyn) ! Compute the resonant part of the dynamic BSE2 matrix diff --git a/src/GF/GF2_phBSE2_dynamic_kernel_B.f90 b/src/GF/RGF2_phBSE2_dynamic_kernel_B.f90 similarity index 97% rename from src/GF/GF2_phBSE2_dynamic_kernel_B.f90 rename to src/GF/RGF2_phBSE2_dynamic_kernel_B.f90 index 24427bb..26779ce 100644 --- a/src/GF/GF2_phBSE2_dynamic_kernel_B.f90 +++ b/src/GF/RGF2_phBSE2_dynamic_kernel_B.f90 @@ -1,4 +1,4 @@ -subroutine GF2_phBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,KB_dyn) +subroutine RGF2_phBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,KB_dyn) ! Compute the anti-resonant part of the dynamic BSE2 matrix diff --git a/src/GF/GF2_phBSE2_dynamic_perturbation.f90 b/src/GF/RGF2_phBSE2_dynamic_perturbation.f90 similarity index 89% rename from src/GF/GF2_phBSE2_dynamic_perturbation.f90 rename to src/GF/RGF2_phBSE2_dynamic_perturbation.f90 index a60c4f7..486d9d3 100644 --- a/src/GF/GF2_phBSE2_dynamic_perturbation.f90 +++ b/src/GF/RGF2_phBSE2_dynamic_perturbation.f90 @@ -1,4 +1,4 @@ -subroutine GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY) +subroutine RGF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY) ! Compute dynamical effects via perturbation theory for BSE @@ -76,7 +76,7 @@ subroutine GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ER ! Resonant part of the BSE correction for dynamical TDA - call GF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,+OmBSE(ia),KAp_dyn,ZAp_dyn) + call RGF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,+OmBSE(ia),KAp_dyn,ZAp_dyn) if(dTDA) then @@ -87,9 +87,9 @@ subroutine GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ER ! Second part of the resonant and anti-resonant part of the BSE correction (frequency independent) - call GF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,-OmBSE(ia),KAm_dyn,ZAm_dyn) + call RGF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,-OmBSE(ia),KAm_dyn,ZAm_dyn) - call GF2_phBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_dyn) + call RGF2_phBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_dyn) ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X)) & + dot_product(Y,matmul(ZAm_dyn,Y)) diff --git a/src/GF/GF2_phBSE2_static_kernel_A.f90 b/src/GF/RGF2_phBSE2_static_kernel_A.f90 similarity index 97% rename from src/GF/GF2_phBSE2_static_kernel_A.f90 rename to src/GF/RGF2_phBSE2_static_kernel_A.f90 index 45016b1..c5b1e85 100644 --- a/src/GF/GF2_phBSE2_static_kernel_A.f90 +++ b/src/GF/RGF2_phBSE2_static_kernel_A.f90 @@ -1,4 +1,4 @@ -subroutine GF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,KA_sta) +subroutine RGF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,KA_sta) ! Compute the resonant part of the static BSE2 matrix diff --git a/src/GF/GF2_phBSE2_static_kernel_B.f90 b/src/GF/RGF2_phBSE2_static_kernel_B.f90 similarity index 97% rename from src/GF/GF2_phBSE2_static_kernel_B.f90 rename to src/GF/RGF2_phBSE2_static_kernel_B.f90 index 961aaa4..406d568 100644 --- a/src/GF/GF2_phBSE2_static_kernel_B.f90 +++ b/src/GF/RGF2_phBSE2_static_kernel_B.f90 @@ -1,4 +1,4 @@ -subroutine GF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,KB_sta) +subroutine RGF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,KB_sta) ! Compute the anti-resonant part of the static BSE2 matrix diff --git a/src/GF/GF2_ppBSE2.f90 b/src/GF/RGF2_ppBSE2.f90 similarity index 82% rename from src/GF/GF2_ppBSE2.f90 rename to src/GF/RGF2_ppBSE2.f90 index 157d524..8fb476c 100644 --- a/src/GF/GF2_ppBSE2.f90 +++ b/src/GF/RGF2_ppBSE2.f90 @@ -1,4 +1,4 @@ -subroutine GF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE) +subroutine RGF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE) ! Compute the Bethe-Salpeter excitation energies at the pp level @@ -74,9 +74,9 @@ subroutine GF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dip ! Compute BSE excitation energies - if(.not.TDA) call GF2_ppBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_sta) - call GF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,KC_sta) - call GF2_ppBSE2_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,KD_sta) + if(.not.TDA) call RGF2_ppBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_sta) + call RGF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,KC_sta) + call RGF2_ppBSE2_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,KD_sta) if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp) call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGF,ERI,Cpp) @@ -95,7 +95,7 @@ subroutine GF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dip !----------------------------------------------------! if(dBSE) & - call GF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,nVV,eGF,ERI,dipole_int, & + call RGF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,nVV,eGF,ERI,dipole_int, & Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta) deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta) @@ -126,9 +126,9 @@ subroutine GF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dip ! Compute BSE excitation energies - if(.not.TDA) call GF2_ppBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_sta) - call GF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,KC_sta) - call GF2_ppBSE2_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,KD_sta) + if(.not.TDA) call RGF2_ppBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_sta) + call RGF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,KC_sta) + call RGF2_ppBSE2_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,KD_sta) if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp) @@ -148,7 +148,7 @@ subroutine GF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dip !----------------------------------------------------! if(dBSE) & - call GF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,nVV,eGF,ERI,dipole_int, & + call RGF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,nVV,eGF,ERI,dipole_int, & Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta) deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta) diff --git a/src/GF/GF2_ppBSE2_dynamic_kernel_B.f90 b/src/GF/RGF2_ppBSE2_dynamic_kernel_B.f90 similarity index 97% rename from src/GF/GF2_ppBSE2_dynamic_kernel_B.f90 rename to src/GF/RGF2_ppBSE2_dynamic_kernel_B.f90 index 1f47ef5..7f4cb9c 100644 --- a/src/GF/GF2_ppBSE2_dynamic_kernel_B.f90 +++ b/src/GF/RGF2_ppBSE2_dynamic_kernel_B.f90 @@ -1,4 +1,4 @@ -subroutine GF2_ppBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,eGF,KB_dyn) +subroutine RGF2_ppBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,eGF,KB_dyn) ! Compute the resonant part of the dynamic BSE2 matrix diff --git a/src/GF/GF2_ppBSE2_dynamic_kernel_C.f90 b/src/GF/RGF2_ppBSE2_dynamic_kernel_C.f90 similarity index 97% rename from src/GF/GF2_ppBSE2_dynamic_kernel_C.f90 rename to src/GF/RGF2_ppBSE2_dynamic_kernel_C.f90 index 8b1c1fb..985f990 100644 --- a/src/GF/GF2_ppBSE2_dynamic_kernel_C.f90 +++ b/src/GF/RGF2_ppBSE2_dynamic_kernel_C.f90 @@ -1,4 +1,4 @@ -subroutine GF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI,eGF,OmBSE,KC_dyn,ZC_dyn) +subroutine RGF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI,eGF,OmBSE,KC_dyn,ZC_dyn) ! Compute the resonant part of the dynamic BSE2 matrix diff --git a/src/GF/GF2_ppBSE2_dynamic_kernel_D.f90 b/src/GF/RGF2_ppBSE2_dynamic_kernel_D.f90 similarity index 97% rename from src/GF/GF2_ppBSE2_dynamic_kernel_D.f90 rename to src/GF/RGF2_ppBSE2_dynamic_kernel_D.f90 index e5da9a1..1e1f47a 100644 --- a/src/GF/GF2_ppBSE2_dynamic_kernel_D.f90 +++ b/src/GF/RGF2_ppBSE2_dynamic_kernel_D.f90 @@ -1,4 +1,4 @@ -subroutine GF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI,eGF,OmBSE,KD_dyn,ZD_dyn) +subroutine RGF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI,eGF,OmBSE,KD_dyn,ZD_dyn) ! Compute the resonant part of the dynamic BSE2 matrix diff --git a/src/GF/GF2_ppBSE2_dynamic_perturbation.f90 b/src/GF/RGF2_ppBSE2_dynamic_perturbation.f90 similarity index 85% rename from src/GF/GF2_ppBSE2_dynamic_perturbation.f90 rename to src/GF/RGF2_ppBSE2_dynamic_perturbation.f90 index 70ef814..75f9296 100644 --- a/src/GF/GF2_ppBSE2_dynamic_perturbation.f90 +++ b/src/GF/RGF2_ppBSE2_dynamic_perturbation.f90 @@ -1,4 +1,4 @@ -subroutine GF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,nVV,eGF,ERI,dipole_int, & +subroutine RGF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,nVV,eGF,ERI,dipole_int, & Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta) ! Compute dynamical effects via perturbation theory for BSE @@ -72,16 +72,16 @@ subroutine GF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,n if(dTDA) then - call GF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,Om1(ab),KC_dyn,ZC_dyn) + call RGF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,Om1(ab),KC_dyn,ZC_dyn) Z1_dyn(ab) = dot_product(X1(:,ab),matmul(ZC_dyn,X1(:,ab))) Om1_dyn(ab) = dot_product(X1(:,ab),matmul(KC_dyn - KC_sta,X1(:,ab))) else - call GF2_ppBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_dyn) - call GF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,Om1(ab),KC_dyn,ZC_dyn) - call GF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,Om1(ab),KD_dyn,ZD_dyn) + call RGF2_ppBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_dyn) + call RGF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,Om1(ab),KC_dyn,ZC_dyn) + call RGF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,Om1(ab),KD_dyn,ZD_dyn) Z1_dyn(ab) = dot_product(X1(:,ab),matmul(ZC_dyn,X1(:,ab))) & + dot_product(Y1(:,ab),matmul(ZD_dyn,Y1(:,ab))) @@ -115,16 +115,16 @@ subroutine GF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,n if(dTDA) then - call GF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,-Om2(ij),KD_dyn,ZD_dyn) + call RGF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,-Om2(ij),KD_dyn,ZD_dyn) Z2_dyn(kl) = dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij))) Om2_dyn(kl) = dot_product(Y2(:,ij),matmul(KD_dyn - KD_sta,Y2(:,ij))) else - call GF2_ppBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_dyn) - call GF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,-Om2(ij),KC_dyn,ZC_dyn) - call GF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,-Om2(ij),KD_dyn,ZD_dyn) + call RGF2_ppBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_dyn) + call RGF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,-Om2(ij),KC_dyn,ZC_dyn) + call RGF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,-Om2(ij),KD_dyn,ZD_dyn) Z2_dyn(kl) = dot_product(X2(:,ij),matmul(ZC_dyn,X2(:,ij))) & + dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij))) diff --git a/src/GF/GF2_ppBSE2_static_kernel_B.f90 b/src/GF/RGF2_ppBSE2_static_kernel_B.f90 similarity index 96% rename from src/GF/GF2_ppBSE2_static_kernel_B.f90 rename to src/GF/RGF2_ppBSE2_static_kernel_B.f90 index 9007dc2..1797062 100644 --- a/src/GF/GF2_ppBSE2_static_kernel_B.f90 +++ b/src/GF/RGF2_ppBSE2_static_kernel_B.f90 @@ -1,4 +1,4 @@ -subroutine GF2_ppBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,eGF,KB_sta) +subroutine RGF2_ppBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,eGF,KB_sta) ! Compute the resonant part of the dynamic BSE2 matrix diff --git a/src/GF/GF2_ppBSE2_static_kernel_C.f90 b/src/GF/RGF2_ppBSE2_static_kernel_C.f90 similarity index 97% rename from src/GF/GF2_ppBSE2_static_kernel_C.f90 rename to src/GF/RGF2_ppBSE2_static_kernel_C.f90 index 62d75a1..80ac15f 100644 --- a/src/GF/GF2_ppBSE2_static_kernel_C.f90 +++ b/src/GF/RGF2_ppBSE2_static_kernel_C.f90 @@ -1,4 +1,4 @@ -subroutine GF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI,eGF,KC_sta) +subroutine RGF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI,eGF,KC_sta) ! Compute the resonant part of the static BSE2 matrix diff --git a/src/GF/GF2_ppBSE2_static_kernel_D.f90 b/src/GF/RGF2_ppBSE2_static_kernel_D.f90 similarity index 97% rename from src/GF/GF2_ppBSE2_static_kernel_D.f90 rename to src/GF/RGF2_ppBSE2_static_kernel_D.f90 index f91000a..6f52272 100644 --- a/src/GF/GF2_ppBSE2_static_kernel_D.f90 +++ b/src/GF/RGF2_ppBSE2_static_kernel_D.f90 @@ -1,4 +1,4 @@ -subroutine GF2_ppBSE2_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI,eGF,KD_sta) +subroutine RGF2_ppBSE2_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI,eGF,KD_sta) ! Compute the resonant part of the static BSE2 matrix diff --git a/src/GF/GF2_reg_self_energy.f90 b/src/GF/RGF2_reg_self_energy.f90 similarity index 97% rename from src/GF/GF2_reg_self_energy.f90 rename to src/GF/RGF2_reg_self_energy.f90 index 57077b9..5857313 100644 --- a/src/GF/GF2_reg_self_energy.f90 +++ b/src/GF/RGF2_reg_self_energy.f90 @@ -1,4 +1,4 @@ -subroutine GF2_reg_self_energy(eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z) +subroutine RGF2_reg_self_energy(eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z) ! Compute GF2 self-energy and its renormalization factor diff --git a/src/GF/GF2_reg_self_energy_diag.f90 b/src/GF/RGF2_reg_self_energy_diag.f90 similarity index 96% rename from src/GF/GF2_reg_self_energy_diag.f90 rename to src/GF/RGF2_reg_self_energy_diag.f90 index a01330f..1a936e4 100644 --- a/src/GF/GF2_reg_self_energy_diag.f90 +++ b/src/GF/RGF2_reg_self_energy_diag.f90 @@ -1,4 +1,4 @@ -subroutine GF2_reg_self_energy_diag(eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z) +subroutine RGF2_reg_self_energy_diag(eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z) ! Compute diagonal part of the GF2 self-energy and its renormalization factor diff --git a/src/GF/GF2_self_energy.f90 b/src/GF/RGF2_self_energy.f90 similarity index 96% rename from src/GF/GF2_self_energy.f90 rename to src/GF/RGF2_self_energy.f90 index a5b966a..ec09c0b 100644 --- a/src/GF/GF2_self_energy.f90 +++ b/src/GF/RGF2_self_energy.f90 @@ -1,4 +1,4 @@ -subroutine GF2_self_energy(eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z) +subroutine RGF2_self_energy(eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z) ! Compute GF2 self-energy and its renormalization factor diff --git a/src/GF/GF2_self_energy_diag.f90 b/src/GF/RGF2_self_energy_diag.f90 similarity index 95% rename from src/GF/GF2_self_energy_diag.f90 rename to src/GF/RGF2_self_energy_diag.f90 index 4106fbb..66b1871 100644 --- a/src/GF/GF2_self_energy_diag.f90 +++ b/src/GF/RGF2_self_energy_diag.f90 @@ -1,4 +1,4 @@ -subroutine GF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z) +subroutine RGF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z) ! Compute diagonal part of the GF2 self-energy and its renormalization factor diff --git a/src/GF/evRGF2.f90 b/src/GF/evRGF2.f90 index c3c4637..41851a1 100644 --- a/src/GF/evRGF2.f90 +++ b/src/GF/evRGF2.f90 @@ -85,11 +85,11 @@ subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,si if(regularize) then - call GF2_reg_self_energy_diag(eta,nBas,nC,nO,nV,nR,eGF,ERI,SigC,Z) + call RGF2_reg_self_energy_diag(eta,nBas,nC,nO,nV,nR,eGF,ERI,SigC,Z) else - call GF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,eGF,ERI,SigC,Z) + call RGF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,eGF,ERI,SigC,Z) end if @@ -102,7 +102,7 @@ subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,si write(*,*) ' *** Quasiparticle energies obtained by root search *** ' write(*,*) - call GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eOld,eOld,eGF,Z) + call RGF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eOld,eOld,eGF,Z) end if @@ -149,7 +149,7 @@ subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,si if(dophBSE) then - call GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE) + call RGF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE) write(*,*) write(*,*)'-------------------------------------------------------------------------------' @@ -166,7 +166,7 @@ subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,si if(doppBSE) then - call GF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE) + call RGF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE) write(*,*) write(*,*)'-------------------------------------------------------------------------------' diff --git a/src/GF/qsRGF2.f90 b/src/GF/qsRGF2.f90 index 4b74f64..8bd1467 100644 --- a/src/GF/qsRGF2.f90 +++ b/src/GF/qsRGF2.f90 @@ -171,11 +171,11 @@ subroutine qsRGF2(dotest, maxSCF, thresh, max_diis, dophBSE, doppBSE, TDA, & if(regularize) then - call GF2_reg_self_energy(eta, nOrb, nC, nO, nV, nR, eGF, ERI_MO, SigC, Z) + call RGF2_reg_self_energy(eta, nOrb, nC, nO, nV, nR, eGF, ERI_MO, SigC, Z) else - call GF2_self_energy(eta, nOrb, nC, nO, nV, nR, eGF, ERI_MO, SigC, Z) + call RGF2_self_energy(eta, nOrb, nC, nO, nV, nR, eGF, ERI_MO, SigC, Z) end if @@ -295,7 +295,7 @@ subroutine qsRGF2(dotest, maxSCF, thresh, max_diis, dophBSE, doppBSE, TDA, & if(dophBSE) then - call GF2_phBSE2(TDA, dBSE, dTDA, singlet, triplet, eta, nOrb, nC, nO, & + call RGF2_phBSE2(TDA, dBSE, dTDA, singlet, triplet, eta, nOrb, nC, nO, & nV, nR, nS, ERI_MO, dipole_int_MO, eGF, EcBSE) write(*,*) @@ -314,7 +314,7 @@ subroutine qsRGF2(dotest, maxSCF, thresh, max_diis, dophBSE, doppBSE, TDA, & if(doppBSE) then - call GF2_ppBSE2(TDA, dBSE, dTDA, singlet, triplet, eta, nOrb, & + call RGF2_ppBSE2(TDA, dBSE, dTDA, singlet, triplet, eta, nOrb, & nC, nO, nV, nR, ERI_MO, dipole_int_MO, eGF, EcBSE) write(*,*)