LCPQ/quack
4
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2025-01-03 18:16:18 +01:00
Code Releases Activity

fix bug in GF3

Browse Source
This commit is contained in:
Pierre-Francois Loos 2019-04-29 09:54:36 +02:00
parent b93ee21573
commit 634e0ecf09
2 changed files with 5 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
input/methods
View File

@ -7,7 +7,7 @@
# CIS TDHF ADC # CIS TDHF ADC
F F F F F F
# GF2 GF3 # GF2 GF3
T F T T
# G0W0 evGW qsGW # G0W0 evGW qsGW
T F F T F F
# MCMP2 # MCMP2

8
src/QuAcK/GF3_diag.f90
View File

@ -453,6 +453,10 @@
Conv = maxval(abs(eGF3 - eOld)) Conv = maxval(abs(eGF3 - eOld))
! Print results
call print_GF3(nBas,nO,nSCF,Conv,e0,Z,eGF3)
! DIIS extrapolation ! DIIS extrapolation
n_diis = min(n_diis+1,max_diis) n_diis = min(n_diis+1,max_diis)
@ -464,10 +468,6 @@
eOld(:) = eGF3(:) eOld(:) = eGF3(:)
! Print results
call print_GF3(nBas,nO,nSCF,Conv,e0,Z,eGF3)
! Increment ! Increment
nSCF = nSCF + 1 nSCF = nSCF + 1