LCPQ/quack
4
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-12-22 20:35:36 +01:00
Code Releases Activity

rename print GF2

Browse Source
This commit is contained in:
Pierre-Francois Loos 2023-11-15 10:17:58 +01:00
parent 5ccb8ebdc5
commit 11bdaf39b8
8 changed files with 8 additions and 8 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/GF/GG0F2.f90
View File

@ -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

2
src/GF/RG0F2.f90
View File

@ -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

2
src/GF/evGGF2.f90
View File

@ -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

2
src/GF/evRGF2.f90
View File

@ -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

2
src/GF/print_G0F2.f90 → src/GF/print_RG0F2.f90
View File

@ -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

2
src/GF/print_evGF2.f90 → src/GF/print_evRGF2.f90
View File

@ -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

2
src/GF/print_qsGF2.f90 → src/GF/print_qsRGF2.f90
View File

@ -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

2
src/GF/qsRGF2.f90
View File

@ -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
!------------------------------------------------------------------------