PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2025-01-03 18:16:03 +01:00
Code Releases Activity

bug in qsGW

Browse Source
This commit is contained in:
Pierre-Francois Loos 2023-07-22 11:49:06 +02:00
parent b010c872fc
commit 09e04f3f53
4 changed files with 6 additions and 6 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
input/methods
View File

@ -13,7 +13,7 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
F F F F F F
F F T F F F
# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
F F F T F F
F F F F F F
# * unrestricted version available

4
input/options
View File

@ -9,9 +9,9 @@
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
256 0.00001 T 5 T 0.0 0 F
# GW: maxSCF thresh DIIS n_diis lin eta TDA_W reg
256 0.00001 T 5 T 0.0 F F
256 0.00001 T 5 T 0.0 F F
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
256 0.00001 T 5 T 0.0 F F
256 0.00001 T 5 T 0.0 F F
# ACFDT: AC Kx XBS
F F T
# BSE: phBSE phBSE2 ppBSE dBSE dTDA

2
src/GW/qsGW.f90
View File

@ -176,7 +176,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
if(print_W) call print_excitation('RPA@qsGW ',ispin,nS,Om)
if(print_W) call print_excitation('phRPA@qsGW ',ispin,nS,Om)
! Compute correlation part of the self-energy

2
src/QuAcK/QuAcK.f90
View File

@ -869,7 +869,7 @@ program QuAcK
else
call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, &
dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc, &
dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc, &
nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
end if