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

fix bug

Browse Source
This commit is contained in:
Pierre-Francois Loos 2021-03-04 15:07:39 +01:00
parent 6daf1dd5ab
commit 3d1da67d33
1 changed files with 2 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
src/eDFT/restricted_exchange_potential.f90
View File

@ -66,8 +66,8 @@ subroutine restricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,
cX = 0.20d0
aX = 0.72d0
call restricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx,Cx_choice)
call restricted_gga_exchange_potential(DFA,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
call restricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,FxLDA,Cx_choice)
call restricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
call restricted_fock_exchange_potential(nBas,P,ERI,FxHF)
Fx(:,:) = FxLDA(:,:) &