mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 11:33:29 +01:00
38 lines
1.0 KiB
Fortran
38 lines
1.0 KiB
Fortran
|
|
BEGIN_PROVIDER [double precision, one_e_act_dm_beta_mo_for_dft, (n_act_orb,n_act_orb,N_states)]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! one_e_act_dm_beta_mo_for_dft = pure ACTIVE part of the ONE ELECTRON REDUCED DENSITY MATRIX for the BETA ELECTRONS
|
|
END_DOC
|
|
integer :: i,j,ii,jj,istate
|
|
do istate = 1, N_states
|
|
do ii = 1, n_act_orb
|
|
i = list_act(ii)
|
|
do jj = 1, n_act_orb
|
|
j = list_act(jj)
|
|
one_e_act_dm_beta_mo_for_dft(jj,ii,istate) = one_e_dm_mo_beta_for_dft(j,i,istate)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [double precision, one_e_act_dm_alpha_mo_for_dft, (n_act_orb,n_act_orb,N_states)]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! one_e_act_dm_alpha_mo_for_dft = pure ACTIVE part of the ONE ELECTRON REDUCED DENSITY MATRIX for the ALPHA ELECTRONS
|
|
END_DOC
|
|
integer :: i,j,ii,jj,istate
|
|
do istate = 1, N_states
|
|
do ii = 1, n_act_orb
|
|
i = list_act(ii)
|
|
do jj = 1, n_act_orb
|
|
j = list_act(jj)
|
|
one_e_act_dm_alpha_mo_for_dft(jj,ii,istate) = one_e_dm_mo_alpha_for_dft(j,i,istate)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|