LCPQ/quack
4
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-11-08 07:03:59 +01:00
Code Releases Activity

testing some modifications

Browse Source
This commit is contained in:
Clotilde Marut 2020-07-06 12:19:49 +02:00
parent 372ccd2e4e
commit b5f7e5e6c9
1 changed files with 13 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

16
src/eDFT/unrestricted_individual_energy.f90
View File

@ -111,10 +111,19 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,2))) & - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,2))) &
- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,1))) - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,1)))
! if (iEns.ne.2) then
EJ(3,iEns) = trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2))) & EJ(3,iEns) = trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2))) &
- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2))) - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
! end if
end do end do
! if (nO(2) > 1) then
! EJ(3,2) = trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2))) &
! - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
! else
! EJ(3,2) = trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2)))
! end if
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Checking Hartree contributions for each individual states ! Checking Hartree contributions for each individual states
@ -134,7 +143,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Individual exchange energy ! Individual exchange energy
!------------------------------------------------------------------------ !------------------------------------------------------------------------
print*,'old Ex(2,2)=',Ex(2,2)
do iEns=1,nEns do iEns=1,nEns
do ispin=1,nspin do ispin=1,nspin
call exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,ERI, & call exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,ERI, &
@ -142,7 +151,8 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
rho(:,ispin,iEns),drho(:,:,ispin,iEns),Ex(ispin,iEns)) rho(:,ispin,iEns),drho(:,:,ispin,iEns),Ex(ispin,iEns))
end do end do
end do end do
print*,'new Ex(2,2)=',Ex(2,2)
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Checking exchange contributions for each individual states ! Checking exchange contributions for each individual states
!------------------------------------------------------------------------ !------------------------------------------------------------------------