From 11bdaf39b8fd3c22b8af32cf149f83bf9a332b3f Mon Sep 17 00:00:00 2001 From: pfloos Date: Wed, 15 Nov 2023 10:17:58 +0100 Subject: [PATCH] rename print GF2 --- src/GF/GG0F2.f90 | 2 +- src/GF/RG0F2.f90 | 2 +- src/GF/evGGF2.f90 | 2 +- src/GF/evRGF2.f90 | 2 +- src/GF/{print_G0F2.f90 => print_RG0F2.f90} | 2 +- src/GF/{print_evGF2.f90 => print_evRGF2.f90} | 2 +- src/GF/{print_qsGF2.f90 => print_qsRGF2.f90} | 2 +- src/GF/qsRGF2.f90 | 2 +- 8 files changed, 8 insertions(+), 8 deletions(-) rename src/GF/{print_G0F2.f90 => print_RG0F2.f90} (97%) rename src/GF/{print_evGF2.f90 => print_evRGF2.f90} (97%) rename src/GF/{print_qsGF2.f90 => print_qsRGF2.f90} (98%) diff --git a/src/GF/GG0F2.f90 b/src/GF/GG0F2.f90 index 2ba60b3..562ee85 100644 --- a/src/GF/GG0F2.f90 +++ b/src/GF/GG0F2.f90 @@ -84,7 +84,7 @@ subroutine GG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,linearize,eta,regularize, ! Print results call GMP2(.false.,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,eGF,Ec) - call print_G0F2(nBas,nO,eHF,SigC,eGF,Z,ENuc,ERHF,Ec) + call print_RG0F2(nBas,nO,eHF,SigC,eGF,Z,ENuc,ERHF,Ec) ! Perform BSE2 calculation diff --git a/src/GF/RG0F2.f90 b/src/GF/RG0F2.f90 index 77960eb..dbce318 100644 --- a/src/GF/RG0F2.f90 +++ b/src/GF/RG0F2.f90 @@ -85,7 +85,7 @@ subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize, ! Print results call RMP2(.false.,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eGF,Ec) - call print_G0F2(nBas,nO,eHF,SigC,eGF,Z,ENuc,ERHF,Ec) + call print_RG0F2(nBas,nO,eHF,SigC,eGF,Z,ENuc,ERHF,Ec) ! Perform BSE2 calculation diff --git a/src/GF/evGGF2.f90 b/src/GF/evGGF2.f90 index fa82fe4..bdcdd0c 100644 --- a/src/GF/evGGF2.f90 +++ b/src/GF/evGGF2.f90 @@ -108,7 +108,7 @@ subroutine evGGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis, & ! Print results call GMP2(.false.,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eGF,Ec) - call print_evGF2(nBas,nO,nSCF,Conv,eHF,SigC,Z,eGF,ENuc,ERHF,Ec) + call print_evRGF2(nBas,nO,nSCF,Conv,eHF,SigC,Z,eGF,ENuc,ERHF,Ec) ! DIIS extrapolation diff --git a/src/GF/evRGF2.f90 b/src/GF/evRGF2.f90 index c42a48f..b10c514 100644 --- a/src/GF/evRGF2.f90 +++ b/src/GF/evRGF2.f90 @@ -111,7 +111,7 @@ subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,si ! Print results call RMP2(.false.,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eGF,Ec) - call print_evGF2(nBas,nO,nSCF,Conv,eHF,SigC,Z,eGF,ENuc,ERHF,Ec) + call print_evRGF2(nBas,nO,nSCF,Conv,eHF,SigC,Z,eGF,ENuc,ERHF,Ec) ! DIIS extrapolation diff --git a/src/GF/print_G0F2.f90 b/src/GF/print_RG0F2.f90 similarity index 97% rename from src/GF/print_G0F2.f90 rename to src/GF/print_RG0F2.f90 index c521761..428220c 100644 --- a/src/GF/print_G0F2.f90 +++ b/src/GF/print_RG0F2.f90 @@ -1,4 +1,4 @@ -subroutine print_G0F2(nBas,nO,eHF,Sig,eGF,Z,ENuc,ERHF,Ec) +subroutine print_RG0F2(nBas,nO,eHF,Sig,eGF,Z,ENuc,ERHF,Ec) ! Print one-electron energies and other stuff for G0F2 diff --git a/src/GF/print_evGF2.f90 b/src/GF/print_evRGF2.f90 similarity index 97% rename from src/GF/print_evGF2.f90 rename to src/GF/print_evRGF2.f90 index 1e4bdf7..17e6e80 100644 --- a/src/GF/print_evGF2.f90 +++ b/src/GF/print_evRGF2.f90 @@ -1,4 +1,4 @@ -subroutine print_evGF2(nBas,nO,nSCF,Conv,eHF,Sig,Z,eGF,ENuc,ERHF,Ec) +subroutine print_evRGF2(nBas,nO,nSCF,Conv,eHF,Sig,Z,eGF,ENuc,ERHF,Ec) ! Print one-electron energies and other stuff for G0F2 diff --git a/src/GF/print_qsGF2.f90 b/src/GF/print_qsRGF2.f90 similarity index 98% rename from src/GF/print_qsGF2.f90 rename to src/GF/print_qsRGF2.f90 index 38f41bd..3d98502 100644 --- a/src/GF/print_qsGF2.f90 +++ b/src/GF/print_qsRGF2.f90 @@ -1,4 +1,4 @@ -subroutine print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF,c,SigC,Z,ENuc,ET,EV,EJ,Ex,Ec,EqsGF,dipole) +subroutine print_qsRGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF,c,SigC,Z,ENuc,ET,EV,EJ,Ex,Ec,EqsGF,dipole) ! Print one-electron energies and other stuff for qsGF2 diff --git a/src/GF/qsRGF2.f90 b/src/GF/qsRGF2.f90 index 082ab87..a5d2ee8 100644 --- a/src/GF/qsRGF2.f90 +++ b/src/GF/qsRGF2.f90 @@ -231,7 +231,7 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,si !------------------------------------------------------------------------ call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole) - call print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF,c,SigCp,Z,ENuc,ET,EV,EJ,Ex,Ec,EqsGF2,dipole) + call print_qsRGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF,c,SigCp,Z,ENuc,ET,EV,EJ,Ex,Ec,EqsGF2,dipole) enddo !------------------------------------------------------------------------