LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-26 06:22:04 +02:00
Code Releases Activity

removed some useless cas_dft_one_e_dm

Browse Source
This commit is contained in:
Emmanuel Giner 2020-03-22 20:46:13 +01:00
parent d9bb07a2f2
commit 6d0bcd96ed
1 changed files with 0 additions and 37 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

37
src/determinants/cas_one_e_rdm.irp.f
View File

@ -1,37 +0,0 @@
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(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(j,i,istate)
enddo
enddo
enddo
END_PROVIDER