From 10aa54e30ae0885038bf442a7b9f8bb568b4604a Mon Sep 17 00:00:00 2001
From: pfloos <pierrefrancois.loos@gmail.com>
Date: Thu, 19 Dec 2024 09:40:52 +0100
Subject: [PATCH] rename ppLR -> ppRLR
---
src/GF/GGF2_ppBSE.f90 | 2 +-
src/GF/RGF2_ppBSE.f90 | 16 +++----
src/GT/RG0T0pp.f90 | 32 ++++++-------
src/GT/RGTpp_phACFTD.f90 | 32 ++++++-------
src/GT/RGTpp_phBSE.f90 | 16 +++----
src/GT/RGTpp_ppBSE.f90 | 32 ++++++-------
src/GT/evRGTpp.f90 | 16 +++----
src/GT/qsRGTpp.f90 | 16 +++----
src/GT/ufRG0T0pp.f90 | 16 +++----
src/GW/RGW_ppBSE.f90 | 18 ++++---
src/HF/RHF.f90 | 15 ++----
src/LR/ppGLR.f90 | 61 ++++++++++++------------
src/LR/{ppLR.f90 => ppRLR.f90} | 2 +-
src/LR/{ppLR_B.f90 => ppRLR_B.f90} | 2 +-
src/LR/{ppLR_C.f90 => ppRLR_C.f90} | 2 +-
src/LR/{ppLR_C_od.f90 => ppRLR_C_od.f90} | 2 +-
src/LR/{ppLR_D.f90 => ppRLR_D.f90} | 2 +-
src/LR/{ppLR_D_od.f90 => ppRLR_D_od.f90} | 2 +-
src/QuAcK/QuAcK.f90 | 9 ++--
src/QuAcK/RQuAcK.f90 | 1 +
src/RPA/phRRPAx.f90 | 8 +++-
src/RPA/ppACFDT.f90 | 16 +++----
src/RPA/ppACFDT_correlation_energy.f90 | 6 +--
src/RPA/ppRRPA.f90 | 16 +++----
24 files changed, 167 insertions(+), 173 deletions(-)
rename src/LR/{ppLR.f90 => ppRLR.f90} (98%)
rename src/LR/{ppLR_B.f90 => ppRLR_B.f90} (96%)
rename src/LR/{ppLR_C.f90 => ppRLR_C.f90} (98%)
rename src/LR/{ppLR_C_od.f90 => ppRLR_C_od.f90} (96%)
rename src/LR/{ppLR_D.f90 => ppRLR_D.f90} (97%)
rename src/LR/{ppLR_D_od.f90 => ppRLR_D_od.f90} (95%)
diff --git a/src/GF/GGF2_ppBSE.f90 b/src/GF/GGF2_ppBSE.f90
index d38f45c..873cbb6 100644
--- a/src/GF/GGF2_ppBSE.f90
+++ b/src/GF/GGF2_ppBSE.f90
@@ -72,7 +72,7 @@ subroutine GGF2_ppBSE(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBS
Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)
- call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE)
+ call ppGLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE)
call ppLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
diff --git a/src/GF/RGF2_ppBSE.f90 b/src/GF/RGF2_ppBSE.f90
index fe626c7..97463b8 100644
--- a/src/GF/RGF2_ppBSE.f90
+++ b/src/GF/RGF2_ppBSE.f90
@@ -78,15 +78,15 @@ subroutine RGF2_ppBSE(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dip
call RGF2_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,KC_sta)
call RGF2_ppBSE_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)
- call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eGF,ERI,Dpp)
+ if(.not.TDA) call ppRLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
+ call ppRLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGF,ERI,Cpp)
+ call ppRLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eGF,ERI,Dpp)
Bpp(:,:) = Bpp(:,:) + KB_sta(:,:)
Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)
- call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
+ call ppRLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
call ppLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
@@ -131,15 +131,15 @@ subroutine RGF2_ppBSE(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dip
call RGF2_ppBSE_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)
- call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eGF,ERI,Dpp)
+ if(.not.TDA) call ppRLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
+ call ppRLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGF,ERI,Cpp)
+ call ppRLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eGF,ERI,Dpp)
Bpp(:,:) = Bpp(:,:) + KB_sta(:,:)
Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)
- call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
+ call ppRLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
call ppLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
diff --git a/src/GT/RG0T0pp.f90 b/src/GT/RG0T0pp.f90
index 6794419..60f8ad9 100644
--- a/src/GT/RG0T0pp.f90
+++ b/src/GT/RG0T0pp.f90
@@ -115,11 +115,11 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d
allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))
- if(.not.TDA_T) call ppLR_B(isp_T,nOrb,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
- call ppLR_C(isp_T,nOrb,nC,nO,nV,nR,nVVs,1d0,eHF,ERI,Cpp)
- call ppLR_D(isp_T,nOrb,nC,nO,nV,nR,nOOs,1d0,eHF,ERI,Dpp)
+ if(.not.TDA_T) call ppRLR_B(isp_T,nOrb,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
+ call ppRLR_C(isp_T,nOrb,nC,nO,nV,nR,nVVs,1d0,eHF,ERI,Cpp)
+ call ppRLR_D(isp_T,nOrb,nC,nO,nV,nR,nOOs,1d0,eHF,ERI,Dpp)
- call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(isp_T))
+ call ppRLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(isp_T))
deallocate(Bpp,Cpp,Dpp)
@@ -136,11 +136,11 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d
allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))
- if(.not.TDA_T) call ppLR_B(isp_T,nOrb,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
- call ppLR_C(isp_T,nOrb,nC,nO,nV,nR,nVVt,1d0,eHF,ERI,Cpp)
- call ppLR_D(isp_T,nOrb,nC,nO,nV,nR,nOOt,1d0,eHF,ERI,Dpp)
+ if(.not.TDA_T) call ppRLR_B(isp_T,nOrb,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
+ call ppRLR_C(isp_T,nOrb,nC,nO,nV,nR,nVVt,1d0,eHF,ERI,Cpp)
+ call ppRLR_D(isp_T,nOrb,nC,nO,nV,nR,nOOt,1d0,eHF,ERI,Dpp)
- call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(isp_T))
+ call ppRLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(isp_T))
deallocate(Bpp,Cpp,Dpp)
@@ -207,11 +207,11 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d
allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))
- if(.not.TDA_T) call ppLR_B(isp_T,nOrb,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
- call ppLR_C(isp_T,nOrb,nC,nO,nV,nR,nVVs,1d0,eGT,ERI,Cpp)
- call ppLR_D(isp_T,nOrb,nC,nO,nV,nR,nOOs,1d0,eGT,ERI,Dpp)
+ if(.not.TDA_T) call ppRLR_B(isp_T,nOrb,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
+ call ppRLR_C(isp_T,nOrb,nC,nO,nV,nR,nVVs,1d0,eGT,ERI,Cpp)
+ call ppRLR_D(isp_T,nOrb,nC,nO,nV,nR,nOOs,1d0,eGT,ERI,Dpp)
- call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(isp_T))
+ call ppRLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(isp_T))
! call ppLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nOOs,nVVs,dipole_int,Om1s,X1s,Y1s,Om2s,X2s,Y2s)
deallocate(Bpp,Cpp,Dpp)
@@ -220,11 +220,11 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d
allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))
- if(.not.TDA_T) call ppLR_B(isp_T,nOrb,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
- call ppLR_C(isp_T,nOrb,nC,nO,nV,nR,nVVt,1d0,eGT,ERI,Cpp)
- call ppLR_D(isp_T,nOrb,nC,nO,nV,nR,nOOt,1d0,eGT,ERI,Dpp)
+ if(.not.TDA_T) call ppRLR_B(isp_T,nOrb,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
+ call ppRLR_C(isp_T,nOrb,nC,nO,nV,nR,nVVt,1d0,eGT,ERI,Cpp)
+ call ppRLR_D(isp_T,nOrb,nC,nO,nV,nR,nOOt,1d0,eGT,ERI,Dpp)
- call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(isp_T))
+ call ppRLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(isp_T))
! call ppLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,dipole_int,Om1t,X1t,Y1t,Om2t,X2t,Y2t)
deallocate(Bpp,Cpp,Dpp)
diff --git a/src/GT/RGTpp_phACFTD.f90 b/src/GT/RGTpp_phACFTD.f90
index 3f697a4..23425c6 100644
--- a/src/GT/RGTpp_phACFTD.f90
+++ b/src/GT/RGTpp_phACFTD.f90
@@ -140,11 +140,11 @@ subroutine RGTpp_phACFDT(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))
- if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,ERI,Bpp)
- call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,lambda,eT,ERI,Cpp)
- call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,lambda,eT,ERI,Dpp)
+ if(.not.TDA_T) call ppRLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,ERI,Bpp)
+ call ppRLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,lambda,eT,ERI,Cpp)
+ call ppRLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,lambda,eT,ERI,Dpp)
- call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(isp_T))
+ call ppRLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(isp_T))
deallocate(Bpp,Cpp,Dpp)
@@ -158,11 +158,11 @@ subroutine RGTpp_phACFDT(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))
- if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,ERI,Bpp)
- call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,lambda,eT,ERI,Cpp)
- call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,lambda,eT,ERI,Dpp)
+ if(.not.TDA_T) call ppRLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,ERI,Bpp)
+ call ppRLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,lambda,eT,ERI,Cpp)
+ call ppRLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,lambda,eT,ERI,Dpp)
- call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(isp_T))
+ call ppRLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(isp_T))
deallocate(Bpp,Cpp,Dpp)
@@ -224,11 +224,11 @@ subroutine RGTpp_phACFDT(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))
- if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,ERI,Bpp)
- call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,lambda,eT,ERI,Cpp)
- call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,lambda,eT,ERI,Dpp)
+ if(.not.TDA_T) call ppRLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,ERI,Bpp)
+ call ppRLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,lambda,eT,ERI,Cpp)
+ call ppRLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,lambda,eT,ERI,Dpp)
- call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(isp_T))
+ call ppRLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(isp_T))
deallocate(Bpp,Cpp,Dpp)
@@ -242,11 +242,11 @@ subroutine RGTpp_phACFDT(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))
- if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,ERI,Bpp)
- call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,lambda,eT,ERI,Cpp)
- call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,lambda,eT,ERI,Dpp)
+ if(.not.TDA_T) call ppRLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,ERI,Bpp)
+ call ppRLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,lambda,eT,ERI,Cpp)
+ call ppRLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,lambda,eT,ERI,Dpp)
- call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(isp_T))
+ call ppRLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(isp_T))
deallocate(Bpp,Cpp,Dpp)
diff --git a/src/GT/RGTpp_phBSE.f90 b/src/GT/RGTpp_phBSE.f90
index 7e70e17..dcdb6ff 100644
--- a/src/GT/RGTpp_phBSE.f90
+++ b/src/GT/RGTpp_phBSE.f90
@@ -97,11 +97,11 @@ subroutine RGTpp_phBSE(exchange_kernel,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,n
allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))
- if(.not.TDA_T) call ppLR_B(ispin,nOrb,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
- call ppLR_C(ispin,nOrb,nC,nO,nV,nR,nVVs,1d0,eT,ERI,Cpp)
- call ppLR_D(ispin,nOrb,nC,nO,nV,nR,nOOs,1d0,eT,ERI,Dpp)
+ if(.not.TDA_T) call ppRLR_B(ispin,nOrb,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
+ call ppRLR_C(ispin,nOrb,nC,nO,nV,nR,nVVs,1d0,eT,ERI,Cpp)
+ call ppRLR_D(ispin,nOrb,nC,nO,nV,nR,nOOs,1d0,eT,ERI,Dpp)
- call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin))
+ call ppRLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin))
deallocate(Bpp,Cpp,Dpp)
@@ -116,11 +116,11 @@ subroutine RGTpp_phBSE(exchange_kernel,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,n
allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))
- if(.not.TDA_T) call ppLR_B(ispin,nOrb,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
- call ppLR_C(ispin,nOrb,nC,nO,nV,nR,nVVt,1d0,eT,ERI,Cpp)
- call ppLR_D(ispin,nOrb,nC,nO,nV,nR,nOOt,1d0,eT,ERI,Dpp)
+ if(.not.TDA_T) call ppRLR_B(ispin,nOrb,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
+ call ppRLR_C(ispin,nOrb,nC,nO,nV,nR,nVVt,1d0,eT,ERI,Cpp)
+ call ppRLR_D(ispin,nOrb,nC,nO,nV,nR,nOOt,1d0,eT,ERI,Dpp)
- call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin))
+ call ppRLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin))
deallocate(Bpp,Cpp,Dpp)
diff --git a/src/GT/RGTpp_ppBSE.f90 b/src/GT/RGTpp_ppBSE.f90
index 787b650..0f2a91f 100644
--- a/src/GT/RGTpp_ppBSE.f90
+++ b/src/GT/RGTpp_ppBSE.f90
@@ -65,14 +65,14 @@ subroutine RGTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,
allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))
- if(.not.TDA_T) call ppLR_B(isp_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
- call ppLR_C(isp_T,nBas,nC,nO,nV,nR,nVVs,1d0,eT,ERI,Cpp)
- call ppLR_D(isp_T,nBas,nC,nO,nV,nR,nOOs,1d0,eT,ERI,Dpp)
+ if(.not.TDA_T) call ppRLR_B(isp_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
+ call ppRLR_C(isp_T,nBas,nC,nO,nV,nR,nVVs,1d0,eT,ERI,Cpp)
+ call ppRLR_D(isp_T,nBas,nC,nO,nV,nR,nOOs,1d0,eT,ERI,Dpp)
allocate(Om1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs))
allocate(Om2s(nOOs),X2s(nVVs,nOOs),Y2s(nOOs,nOOs))
- call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(isp_T))
+ call ppRLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(isp_T))
! call ppLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nOOs,nVVs,dipole_int,Om1s,X1s,Y1s,Om2s,X2s,Y2s)
allocate(rho1s(nBas,nBas,nVVs),rho2s(nBas,nBas,nOOs))
@@ -87,14 +87,14 @@ subroutine RGTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,
allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))
- if(.not.TDA_T) call ppLR_B(isp_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
- call ppLR_C(isp_T,nBas,nC,nO,nV,nR,nVVt,1d0,eT,ERI,Cpp)
- call ppLR_D(isp_T,nBas,nC,nO,nV,nR,nOOt,1d0,eT,ERI,Dpp)
+ if(.not.TDA_T) call ppRLR_B(isp_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
+ call ppRLR_C(isp_T,nBas,nC,nO,nV,nR,nVVt,1d0,eT,ERI,Cpp)
+ call ppRLR_D(isp_T,nBas,nC,nO,nV,nR,nOOt,1d0,eT,ERI,Dpp)
allocate(Om1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt))
allocate(Om2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt))
- call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(isp_T))
+ call ppRLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(isp_T))
! call ppLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,dipole_int,Om1t,X1t,Y1t,Om2t,X2t,Y2t)
allocate(rho1t(nBas,nBas,nVVt),rho2t(nBas,nBas,nOOt))
@@ -146,9 +146,9 @@ subroutine RGTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,
allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))
allocate(KB_sta(nVVs,nOOs),KC_sta(nVVs,nVVs),KD_sta(nOOs,nOOs))
- if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
- call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVVs,1d0,eGT,ERI,Cpp)
- call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOOs,1d0,eGT,ERI,Dpp)
+ if(.not.TDA) call ppRLR_B(ispin,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
+ call ppRLR_C(ispin,nBas,nC,nO,nV,nR,nVVs,1d0,eGT,ERI,Cpp)
+ call ppRLR_D(ispin,nBas,nC,nO,nV,nR,nOOs,1d0,eGT,ERI,Dpp)
if(.not.TDA) call RGTpp_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eGT,Taaaa,Tabab,Tbaab,KB_sta)
call RGTpp_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eGT,Taaaa,Tabab,Tbaab,KC_sta)
@@ -158,7 +158,7 @@ subroutine RGTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,
Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)
- call ppLR(TDA,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcBSE(ispin))
+ call ppRLR(TDA,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcBSE(ispin))
call ppLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nOOs,nVVs,dipole_int,Om1s,X1s,Y1s,Om2s,X2s,Y2s)
@@ -184,9 +184,9 @@ subroutine RGTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,
allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))
allocate(KB_sta(nVVt,nOOt),KC_sta(nVVt,nVVt),KD_sta(nOOt,nOOt))
- if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
- call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVVt,1d0,eGT,ERI,Cpp)
- call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOOt,1d0,eGT,ERI,Dpp)
+ if(.not.TDA) call ppRLR_B(ispin,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
+ call ppRLR_C(ispin,nBas,nC,nO,nV,nR,nVVt,1d0,eGT,ERI,Cpp)
+ call ppRLR_D(ispin,nBas,nC,nO,nV,nR,nOOt,1d0,eGT,ERI,Dpp)
if(.not.TDA) call RGTpp_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eGT,Taaaa,Tabab,Tbaab,KB_sta)
call RGTpp_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eGT,Taaaa,Tabab,Tbaab,KC_sta)
@@ -196,7 +196,7 @@ subroutine RGTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,
Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)
- call ppLR(TDA,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcBSE(ispin))
+ call ppRLR(TDA,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcBSE(ispin))
call ppLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,dipole_int,Om1t,X1t,Y1t,Om2t,X2t,Y2t)
diff --git a/src/GT/evRGTpp.f90 b/src/GT/evRGTpp.f90
index 48e3859..4a4dd74 100644
--- a/src/GT/evRGTpp.f90
+++ b/src/GT/evRGTpp.f90
@@ -135,11 +135,11 @@ subroutine evRGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,B
allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))
- if(.not.TDA_T) call ppLR_B(ispin,nOrb,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
- call ppLR_C(ispin,nOrb,nC,nO,nV,nR,nVVs,1d0,eGT,ERI,Cpp)
- call ppLR_D(ispin,nOrb,nC,nO,nV,nR,nOOs,1d0,eGT,ERI,Dpp)
+ if(.not.TDA_T) call ppRLR_B(ispin,nOrb,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
+ call ppRLR_C(ispin,nOrb,nC,nO,nV,nR,nVVs,1d0,eGT,ERI,Cpp)
+ call ppRLR_D(ispin,nOrb,nC,nO,nV,nR,nOOs,1d0,eGT,ERI,Dpp)
- call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin))
+ call ppRLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin))
deallocate(Bpp,Cpp,Dpp)
@@ -153,11 +153,11 @@ subroutine evRGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,B
allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))
- if(.not.TDA_T) call ppLR_B(ispin,nOrb,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
- call ppLR_C(ispin,nOrb,nC,nO,nV,nR,nVVt,1d0,eGT,ERI,Cpp)
- call ppLR_D(ispin,nOrb,nC,nO,nV,nR,nOOt,1d0,eGT,ERI,Dpp)
+ if(.not.TDA_T) call ppRLR_B(ispin,nOrb,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
+ call ppRLR_C(ispin,nOrb,nC,nO,nV,nR,nVVt,1d0,eGT,ERI,Cpp)
+ call ppRLR_D(ispin,nOrb,nC,nO,nV,nR,nOOt,1d0,eGT,ERI,Dpp)
- call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin))
+ call ppRLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin))
deallocate(Bpp,Cpp,Dpp)
diff --git a/src/GT/qsRGTpp.f90 b/src/GT/qsRGTpp.f90
index fdd3215..d487918 100644
--- a/src/GT/qsRGTpp.f90
+++ b/src/GT/qsRGTpp.f90
@@ -198,11 +198,11 @@ subroutine qsRGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,d
allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))
- if(.not.TDA_T) call ppLR_B(ispin,nOrb,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI_MO,Bpp)
- call ppLR_C(ispin,nOrb,nC,nO,nV,nR,nVVs,1d0,eGT,ERI_MO,Cpp)
- call ppLR_D(ispin,nOrb,nC,nO,nV,nR,nOOs,1d0,eGT,ERI_MO,Dpp)
+ if(.not.TDA_T) call ppRLR_B(ispin,nOrb,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI_MO,Bpp)
+ call ppRLR_C(ispin,nOrb,nC,nO,nV,nR,nVVs,1d0,eGT,ERI_MO,Cpp)
+ call ppRLR_D(ispin,nOrb,nC,nO,nV,nR,nOOs,1d0,eGT,ERI_MO,Dpp)
- call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin))
+ call ppRLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin))
deallocate(Bpp,Cpp,Dpp)
@@ -210,11 +210,11 @@ subroutine qsRGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,d
allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))
- if(.not.TDA_T) call ppLR_B(ispin,nOrb,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI_MO,Bpp)
- call ppLR_C(ispin,nOrb,nC,nO,nV,nR,nVVt,1d0,eGT,ERI_MO,Cpp)
- call ppLR_D(ispin,nOrb,nC,nO,nV,nR,nOOt,1d0,eGT,ERI_MO,Dpp)
+ if(.not.TDA_T) call ppRLR_B(ispin,nOrb,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI_MO,Bpp)
+ call ppRLR_C(ispin,nOrb,nC,nO,nV,nR,nVVt,1d0,eGT,ERI_MO,Cpp)
+ call ppRLR_D(ispin,nOrb,nC,nO,nV,nR,nOOt,1d0,eGT,ERI_MO,Dpp)
- call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin))
+ call ppRLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin))
deallocate(Bpp,Cpp,Dpp)
diff --git a/src/GT/ufRG0T0pp.f90 b/src/GT/ufRG0T0pp.f90
index 2652837..00ffec7 100644
--- a/src/GT/ufRG0T0pp.f90
+++ b/src/GT/ufRG0T0pp.f90
@@ -115,11 +115,11 @@ subroutine ufRG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))
- call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
- call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVVs,1d0,eHF,ERI,Cpp)
- call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOOs,1d0,eHF,ERI,Dpp)
+ call ppRLR_B(ispin,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
+ call ppRLR_C(ispin,nBas,nC,nO,nV,nR,nVVs,1d0,eHF,ERI,Cpp)
+ call ppRLR_D(ispin,nBas,nC,nO,nV,nR,nOOs,1d0,eHF,ERI,Dpp)
- call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin))
+ call ppRLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin))
if(print_T) call print_excitation_energies('ppRPA@RHF','2p (alpha-beta)',nVVs,Om1s(:))
if(print_T) call print_excitation_energies('ppRPA@RHF','2h (alpha-beta)',nOOs,Om2s(:))
@@ -138,11 +138,11 @@ subroutine ufRG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))
- call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
- call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVVt,1d0,eHF,ERI,Cpp)
- call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOOt,1d0,eHF,ERI,Dpp)
+ call ppRLR_B(ispin,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
+ call ppRLR_C(ispin,nBas,nC,nO,nV,nR,nVVt,1d0,eHF,ERI,Cpp)
+ call ppRLR_D(ispin,nBas,nC,nO,nV,nR,nOOt,1d0,eHF,ERI,Dpp)
- call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin))
+ call ppRLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin))
if(print_T) call print_excitation_energies('ppRPA@RHF','2p (alpha-alpha)',nVVt,Om1t)
if(print_T) call print_excitation_energies('ppRPA@RHF','2h (alpha-beta)',nOOt,Om2t)
diff --git a/src/GW/RGW_ppBSE.f90 b/src/GW/RGW_ppBSE.f90
index 5e0f77c..c535657 100644
--- a/src/GW/RGW_ppBSE.f90
+++ b/src/GW/RGW_ppBSE.f90
@@ -143,17 +143,15 @@ subroutine RGW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS
call RGW_ppBSE_static_kernel_B(ispin,eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KB_sta)
endif
- call ppLR_C(ispin,nOrb,nC,nO,nV,nR,nVV,1d0,eGW,ERI,Cpp)
- call ppLR_D(ispin,nOrb,nC,nO,nV,nR,nOO,1d0,eGW,ERI,Dpp)
- if(.not.TDA) then
- call ppLR_B(ispin,nOrb,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
- endif
+ call ppRLR_C(ispin,nOrb,nC,nO,nV,nR,nVV,1d0,eGW,ERI,Cpp)
+ call ppRLR_D(ispin,nOrb,nC,nO,nV,nR,nOO,1d0,eGW,ERI,Dpp)
+ if(.not.TDA) call ppRLR_B(ispin,nOrb,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
Bpp(:,:) = Bpp(:,:) + KB_sta(:,:)
Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)
- call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
+ call ppRLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
deallocate(Bpp,Cpp,Dpp)
!
@@ -265,15 +263,15 @@ subroutine RGW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS
call RGW_ppBSE_static_kernel_D(ispin,eta,nOrb,nC,nO,nV,nR,nS,nOO,1d0,ERI,OmRPA,rho_RPA,KD_sta)
if(.not.TDA) call RGW_ppBSE_static_kernel_B(ispin,eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KB_sta)
- call ppLR_C(ispin,nOrb,nC,nO,nV,nR,nVV,1d0,eGW,ERI,Cpp)
- call ppLR_D(ispin,nOrb,nC,nO,nV,nR,nOO,1d0,eGW,ERI,Dpp)
- if(.not.TDA) call ppLR_B(ispin,nOrb,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
+ call ppRLR_C(ispin,nOrb,nC,nO,nV,nR,nVV,1d0,eGW,ERI,Cpp)
+ call ppRLR_D(ispin,nOrb,nC,nO,nV,nR,nOO,1d0,eGW,ERI,Dpp)
+ if(.not.TDA) call ppRLR_B(ispin,nOrb,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
Bpp(:,:) = Bpp(:,:) + KB_sta(:,:)
Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)
- call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
+ call ppRLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
deallocate(Bpp,Cpp,Dpp)
! ---
diff --git a/src/HF/RHF.f90 b/src/HF/RHF.f90
index 61510d4..78a8e6c 100644
--- a/src/HF/RHF.f90
+++ b/src/HF/RHF.f90
@@ -127,10 +127,6 @@ subroutine RHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
call exchange_matrix_AO_basis(nBas,P,ERI,K)
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:)
-! 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
! Check convergence
@@ -174,21 +170,14 @@ subroutine RHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
! Diagonalize Fock matrix
-! if(nBas .eq. nOrb) then
Fp = matmul(transpose(X),matmul(F,X))
cp(:,:) = Fp(:,:)
call diagonalize_matrix(nOrb,cp,eHF)
c = matmul(X,cp)
-! else
-! Fp = matmul(transpose(c),matmul(F,c))
-! cp(:,:) = Fp(:,:)
-! call diagonalize_matrix(nOrb,cp,eHF)
-! c = matmul(c,cp)
-! endif
! Density matrix
- P(:,:) = 2d0*matmul(c(:,1:nO), transpose(c(:,1:nO)))
+ P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
! call dgemm('N', 'T', nBas, nBas, nO, 2.d0, &
! c(1,1), nBas, c(1,1), nBas, &
! 0.d0, P(1,1), nBas)
@@ -236,6 +225,8 @@ subroutine RHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
end if
+! Memory deallocation
+
deallocate(J,K,err,cp,Fp,err_diis,F_diis)
end subroutine
diff --git a/src/LR/ppGLR.f90 b/src/LR/ppGLR.f90
index c47ff9c..6c28fc7 100644
--- a/src/LR/ppGLR.f90
+++ b/src/LR/ppGLR.f90
@@ -1,7 +1,7 @@
subroutine ppGLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcRPA)
!
- ! Solve the pp-RPA linear eigenvalue problem
+ ! Solve the pp-RPA linear eigenvalue problem for a generalized reference
!
! right eigen-problem: H R = R w
! left eigen-problem: H.T L = L w
@@ -49,6 +49,7 @@ subroutine ppGLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcRPA)
allocate(M(nPP,nPP),Z(nPP,nPP),Om(nPP))
! Hermitian case for TDA
+
if(TDA) then
X1(:,:) = +Cpp(:,:)
@@ -71,7 +72,7 @@ subroutine ppGLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcRPA)
M( 1:nVV,nVV+1:nPP) = + Bpp(1:nVV,1:nOO)
M(nVV+1:nPP, 1:nVV) = - transpose(Bpp(1:nVV,1:nOO))
- ! if((nOO .eq. 0) .or. (nVV .eq. 0)) then
+! if((nOO .eq. 0) .or. (nVV .eq. 0)) then
! Diagonalize the pp matrix
@@ -81,36 +82,36 @@ subroutine ppGLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcRPA)
call sort_ppRPA(nOO,nVV,nPP,Om,Z,Om1,X1,Y1,Om2,X2,Y2)
- ! else
+ ! else
- ! thr_d = 1d-6 ! to determine if diagonal elements of L.T x R are close enouph to 1
- ! thr_nd = 1d-6 ! to determine if non-diagonal elements of L.T x R are close enouph to 1
- ! thr_deg = 1d-8 ! to determine if two eigenvectors are degenerate or not
- ! imp_bio = .True. ! impose bi-orthogonality
- ! verbose = .False.
- ! call diagonalize_nonsym_matrix(Npp, M, Z, Om, thr_d, thr_nd, thr_deg, imp_bio, verbose)
-
- ! do i = 1, nOO
- ! Om2(i) = Om(i)
- ! do j = 1, nVV
- ! X2(j,i) = Z(j,i)
- ! enddo
- ! do j = 1, nOO
- ! Y2(j,i) = Z(nVV+j,i)
- ! enddo
- ! enddo
-
- ! do i = 1, nVV
- ! Om1(i) = Om(nOO+i)
- ! do j = 1, nVV
- ! X1(j,i) = M(j,nOO+i)
- ! enddo
- ! do j = 1, nOO
- ! Y1(j,i) = M(nVV+j,nOO+i)
- ! enddo
- ! enddo
+ ! thr_d = 1d-6 ! to determine if diagonal elements of L.T x R are close enouph to 1
+ ! thr_nd = 1d-6 ! to determine if non-diagonal elements of L.T x R are close enouph to 1
+ ! thr_deg = 1d-8 ! to determine if two eigenvectors are degenerate or not
+ ! imp_bio = .True. ! impose bi-orthogonality
+ ! verbose = .False.
+ ! call diagonalize_nonsym_matrix(Npp, M, Z, Om, thr_d, thr_nd, thr_deg, imp_bio, verbose)
+
+ ! do i = 1, nOO
+ ! Om2(i) = Om(i)
+ ! do j = 1, nVV
+ ! X2(j,i) = Z(j,i)
+ ! enddo
+ ! do j = 1, nOO
+ ! Y2(j,i) = Z(nVV+j,i)
+ ! enddo
+ ! enddo
+
+ ! do i = 1, nVV
+ ! Om1(i) = Om(nOO+i)
+ ! do j = 1, nVV
+ ! X1(j,i) = M(j,nOO+i)
+ ! enddo
+ ! do j = 1, nOO
+ ! Y1(j,i) = M(nVV+j,nOO+i)
+ ! enddo
+ ! enddo
- ! endif
+ ! endif
end if
diff --git a/src/LR/ppLR.f90 b/src/LR/ppRLR.f90
similarity index 98%
rename from src/LR/ppLR.f90
rename to src/LR/ppRLR.f90
index 4d417b0..bf388f1 100644
--- a/src/LR/ppLR.f90
+++ b/src/LR/ppRLR.f90
@@ -1,4 +1,4 @@
-subroutine ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcRPA)
+subroutine ppRLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcRPA)
!
! Solve the pp-RPA linear eigenvalue problem
diff --git a/src/LR/ppLR_B.f90 b/src/LR/ppRLR_B.f90
similarity index 96%
rename from src/LR/ppLR_B.f90
rename to src/LR/ppRLR_B.f90
index 30a093d..43806ea 100644
--- a/src/LR/ppLR_B.f90
+++ b/src/LR/ppRLR_B.f90
@@ -1,4 +1,4 @@
-subroutine ppLR_B(ispin,nOrb,nC,nO,nV,nR,nOO,nVV,lambda,ERI,Bpp)
+subroutine ppRLR_B(ispin,nOrb,nC,nO,nV,nR,nOO,nVV,lambda,ERI,Bpp)
! Compute the B matrix of the pp channel
diff --git a/src/LR/ppLR_C.f90 b/src/LR/ppRLR_C.f90
similarity index 98%
rename from src/LR/ppLR_C.f90
rename to src/LR/ppRLR_C.f90
index e9551d4..658d6c5 100644
--- a/src/LR/ppLR_C.f90
+++ b/src/LR/ppRLR_C.f90
@@ -1,4 +1,4 @@
-subroutine ppLR_C(ispin,nOrb,nC,nO,nV,nR,nVV,lambda,e,ERI,Cpp)
+subroutine ppRLR_C(ispin,nOrb,nC,nO,nV,nR,nVV,lambda,e,ERI,Cpp)
! Compute the C matrix of the pp channel
diff --git a/src/LR/ppLR_C_od.f90 b/src/LR/ppRLR_C_od.f90
similarity index 96%
rename from src/LR/ppLR_C_od.f90
rename to src/LR/ppRLR_C_od.f90
index 8aae7cf..7654d25 100644
--- a/src/LR/ppLR_C_od.f90
+++ b/src/LR/ppRLR_C_od.f90
@@ -1,4 +1,4 @@
-subroutine ppLR_C_od(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,Cpp)
+subroutine ppRLR_C_od(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,Cpp)
! Compute the C matrix of the pp channel (without diagonal term)
diff --git a/src/LR/ppLR_D.f90 b/src/LR/ppRLR_D.f90
similarity index 97%
rename from src/LR/ppLR_D.f90
rename to src/LR/ppRLR_D.f90
index 3b7ff0d..6878bf6 100644
--- a/src/LR/ppLR_D.f90
+++ b/src/LR/ppRLR_D.f90
@@ -1,4 +1,4 @@
-subroutine ppLR_D(ispin,nOrb,nC,nO,nV,nR,nOO,lambda,e,ERI,Dpp)
+subroutine ppRLR_D(ispin,nOrb,nC,nO,nV,nR,nOO,lambda,e,ERI,Dpp)
! Compute the D matrix of the pp channel
diff --git a/src/LR/ppLR_D_od.f90 b/src/LR/ppRLR_D_od.f90
similarity index 95%
rename from src/LR/ppLR_D_od.f90
rename to src/LR/ppRLR_D_od.f90
index 9aa3504..37649bf 100644
--- a/src/LR/ppLR_D_od.f90
+++ b/src/LR/ppRLR_D_od.f90
@@ -1,4 +1,4 @@
-subroutine ppLR_D_od(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,Dpp)
+subroutine ppRLR_D_od(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,Dpp)
! Compute the D matrix of the pp channel (without the diagonal term)
diff --git a/src/QuAcK/QuAcK.f90 b/src/QuAcK/QuAcK.f90
index 8fd0214..a376a38 100644
--- a/src/QuAcK/QuAcK.f90
+++ b/src/QuAcK/QuAcK.f90
@@ -303,10 +303,9 @@ program QuAcK
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for QuAcK = ',t_QuAcK,' seconds'
write(*,*)
- deallocate(S)
- deallocate(T)
- deallocate(V)
- deallocate(Hc)
- deallocate(dipole_int_AO)
+! Memory deallocation
+
+ deallocate(ZNuc,rNuc)
+ deallocate(S,T,V,Hc,dipole_int_AO)
end program
diff --git a/src/QuAcK/RQuAcK.f90 b/src/QuAcK/RQuAcK.f90
index 16b8159..eebf508 100644
--- a/src/QuAcK/RQuAcK.f90
+++ b/src/QuAcK/RQuAcK.f90
@@ -362,6 +362,7 @@ subroutine RQuAcK(working_dir,use_gpu,dotest,doRHF,doROHF,dostab,dosearch,doMP2,
end if
+! Memory deallocation
deallocate(eHF)
deallocate(cHF)
diff --git a/src/RPA/phRRPAx.f90 b/src/RPA/phRRPAx.f90
index 40c2349..38a6243 100644
--- a/src/RPA/phRRPAx.f90
+++ b/src/RPA/phRRPAx.f90
@@ -94,8 +94,12 @@ subroutine phRRPAx(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO
end if
- EcRPA(1) = 0.5d0*EcRPA(1)
- EcRPA(2) = 1.5d0*EcRPA(2)
+ if(exchange_kernel) then
+
+ EcRPA(1) = 0.5d0*EcRPA(1)
+ EcRPA(2) = 1.5d0*EcRPA(2)
+
+ endif
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
diff --git a/src/RPA/ppACFDT.f90 b/src/RPA/ppACFDT.f90
index 0bd32d6..73d7bea 100644
--- a/src/RPA/ppACFDT.f90
+++ b/src/RPA/ppACFDT.f90
@@ -89,11 +89,11 @@ subroutine ppACFDT(TDA,singlet,triplet,nBas,nC,nO,nV,nR,ERI,e,EcAC)
lambda = rAC(iAC)
- if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,Bpp)
- call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,lambda,e,ERI,Cpp)
- call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,lambda,e,ERI,Dpp)
+ if(.not.TDA) call ppRLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,Bpp)
+ call ppRLR_C(ispin,nBas,nC,nO,nV,nR,nVV,lambda,e,ERI,Cpp)
+ call ppRLR_D(ispin,nBas,nC,nO,nV,nR,nOO,lambda,e,ERI,Dpp)
- call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcAC(ispin))
+ call ppRLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcAC(ispin))
call ppACFDT_correlation_energy(ispin,nBas,nC,nO,nV,nR,ERI,nOO,nVV,X1,Y1,X2,Y2,Ec(iAC,ispin))
@@ -138,11 +138,11 @@ subroutine ppACFDT(TDA,singlet,triplet,nBas,nC,nO,nV,nR,ERI,e,EcAC)
lambda = rAC(iAC)
- if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,Bpp)
- call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,lambda,e,ERI,Cpp)
- call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,lambda,e,ERI,Dpp)
+ if(.not.TDA) call ppRLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,Bpp)
+ call ppRLR_C(ispin,nBas,nC,nO,nV,nR,nVV,lambda,e,ERI,Cpp)
+ call ppRLR_D(ispin,nBas,nC,nO,nV,nR,nOO,lambda,e,ERI,Dpp)
- call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcAC(ispin))
+ call ppRLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcAC(ispin))
call ppACFDT_correlation_energy(ispin,nBas,nC,nO,nV,nR,ERI,nOO,nVV,X1,Y1,X2,Y2,Ec(iAC,ispin))
diff --git a/src/RPA/ppACFDT_correlation_energy.f90 b/src/RPA/ppACFDT_correlation_energy.f90
index 2f26fc1..06df96b 100644
--- a/src/RPA/ppACFDT_correlation_energy.f90
+++ b/src/RPA/ppACFDT_correlation_energy.f90
@@ -39,9 +39,9 @@ subroutine ppACFDT_correlation_energy(ispin,nBas,nC,nO,nV,nR,ERI,nOO,nVV,X1,Y1,X
! Build pp matrices
- call ppLR_B (ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,B)
- call ppLR_C_od(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,C)
- call ppLR_D_od(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,D)
+ call ppRLR_B (ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,B)
+ call ppRLR_C_od(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,C)
+ call ppRLR_D_od(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,D)
! Compute Tr(K x P_lambda)
diff --git a/src/RPA/ppRRPA.f90 b/src/RPA/ppRRPA.f90
index 24e17aa..fd9a79f 100644
--- a/src/RPA/ppRRPA.f90
+++ b/src/RPA/ppRRPA.f90
@@ -70,11 +70,11 @@ subroutine ppRRPA(dotest,TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,
allocate(Om1(nVV),X1(nVV,nVV),Y1(nOO,nVV),Om2(nOO),X2(nVV,nOO),Y2(nOO,nOO), &
Bpp(nVV,nOO),Cpp(nVV,nVV),Dpp(nOO,nOO))
- 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,eHF,ERI,Cpp)
- call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eHF,ERI,Dpp)
+ if(.not.TDA) call ppRLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
+ call ppRLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eHF,ERI,Cpp)
+ call ppRLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eHF,ERI,Dpp)
- call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcRPA(ispin))
+ call ppRLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcRPA(ispin))
call ppLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
@@ -102,11 +102,11 @@ subroutine ppRRPA(dotest,TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,
allocate(Om1(nVV),X1(nVV,nVV),Y1(nOO,nVV),Om2(nOO),X2(nVV,nOO),Y2(nOO,nOO), &
Bpp(nVV,nOO),Cpp(nVV,nVV),Dpp(nOO,nOO))
- 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,eHF,ERI,Cpp)
- call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eHF,ERI,Dpp)
+ if(.not.TDA) call ppRLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
+ call ppRLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eHF,ERI,Cpp)
+ call ppRLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eHF,ERI,Dpp)
- call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcRPA(ispin))
+ call ppRLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcRPA(ispin))
call ppLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)