LCPQ/quack
4
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2025-01-09 12:44:09 +01:00
Code Releases Activity

stupid big in qsGW BSE

Browse Source
This commit is contained in:
Pierre-Francois Loos 2019-09-26 21:43:06 +02:00
parent d9efdc53bf
commit 5871d6fad3
2 changed files with 2 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
input/methods
View File

@ -9,6 +9,6 @@
# GF2 GF3 # GF2 GF3
F F F F
# G0W0 evGW qsGW # G0W0 evGW qsGW
F T F T F F
# MCMP2 # MCMP2
F F

2
src/QuAcK/qsGW.f90
View File

@ -260,7 +260,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
EcBSE(ispin) = 0d0 EcBSE(ispin) = 0d0
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,e,ERI_MO_basis, & call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,e,ERI_MO_basis, &
rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin)) rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
call excitation_density(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin)) call excitation_density(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI_MO_basis, & call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI_MO_basis, &