LCPQ/quack
4
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-12-23 04:43:53 +01:00
Code Releases Activity

fix bug

Browse Source
This commit is contained in:
Pierre-Francois Loos 2021-03-04 15:06:16 +01:00
parent 75ec2443c1
commit eeadbf5c55
1 changed files with 1 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/eDFT/restricted_exchange_energy.f90
View File

@ -64,7 +64,7 @@ subroutine restricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC
aX = 0.72d0 aX = 0.72d0
aC = 0.81d0 aC = 0.81d0
call restricted_lda_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,ExLDA,Cx_choice) call restricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,ExLDA,Cx_choice)
call restricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,ExGGA) call restricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
call restricted_fock_exchange_energy(nBas,P,FxHF,ExHF) call restricted_fock_exchange_energy(nBas,P,FxHF,ExHF)