mirror of
https://github.com/pfloos/quack
synced 2024-08-25 05:31:47 +02:00
make UKS easier
This commit is contained in:
parent
ba7a2349af
commit
6e82622670
@ -1,5 +1,5 @@
|
||||
# Restricted or unrestricted KS calculation
|
||||
eDFT-UKS
|
||||
UKS
|
||||
# exchange rung:
|
||||
# Hartree = 0: H
|
||||
# LDA = 1: S51,CC-S51
|
||||
|
@ -1,5 +1,5 @@
|
||||
# RHF UHF KS MOM
|
||||
F T F F
|
||||
F F T F
|
||||
# MP2* MP3 MP2-F12
|
||||
F F F
|
||||
# CCD DCD CCSD CCSD(T)
|
||||
|
@ -79,6 +79,7 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n
|
||||
integer :: Cx_choice
|
||||
|
||||
integer :: i,vmajor,vminor,vmicro
|
||||
integer :: iBas,iEns,ispin
|
||||
|
||||
! Output variables
|
||||
|
||||
@ -208,7 +209,35 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n
|
||||
! end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute N-centered UKS energy
|
||||
! Compute UKS energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(method == 'UKS') then
|
||||
|
||||
! Reset occupation numbers for conventional UKS calculation
|
||||
|
||||
occnum(:,:,:) = 0d0
|
||||
do ispin=1,nspin
|
||||
do iBas=1,nO(ispin)
|
||||
do iEns=1,nEns
|
||||
occnum(iBas,ispin,iEns) = 1d0
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
call cpu_time(start_KS)
|
||||
call eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight(:),maxSCF,thresh,max_diis,guess_type,mix, &
|
||||
nBas,AO,dAO,S,T,V,Hc,ERI,X,ENuc,occnum,Cx_choice,doNcentered,Ew,eKS,cKS,PKS,Vxc)
|
||||
call cpu_time(end_KS)
|
||||
|
||||
t_KS = end_KS - start_KS
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for UKS = ',t_KS,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute UKS energy for ensembles
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(method == 'eDFT-UKS') then
|
||||
|
Loading…
Reference in New Issue
Block a user