PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-12-23 04:43:42 +01:00
Code Releases Activity

fix reg in MP2

Browse Source
This commit is contained in:
Pierre-Francois Loos 2023-01-12 10:20:12 +01:00
parent e41097e8c2
commit ab6a8c7357
3 changed files with 3 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/GF/G0F2.f90
View File

@ -81,7 +81,7 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linearize,eta,regularize
! Print results
call MP2(nBas,nC,nO,nV,nR,ERI,ENuc,EHF,eGF2,Ec)
call MP2(regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,eGF2,Ec)
call print_G0F2(nBas,nO,eHF,SigC,eGF2,Z,ENuc,ERHF,Ec)
! Perform BSE2 calculation

2
src/GF/evGF2.f90
View File

@ -104,7 +104,7 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet,triplet,
! Print results
call MP2(nBas,nC,nO,nV,nR,ERI,ENuc,EHF,eGF2,Ec)
call MP2(regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,eGF2,Ec)
call print_evGF2(nBas,nO,nSCF,Conv,eHF,SigC,Z,eGF2,ENuc,ERHF,Ec)
! DIIS extrapolation

2
src/GF/qsGF2.f90
View File

@ -220,7 +220,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,
! Correlation energy
call MP2(nBas,nC,nO,nV,nR,ERI_MO,ENuc,EqsGF2,eGF2,Ec)
call MP2(regularize,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EqsGF2,eGF2,Ec)
! Total energy