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qp2/src/cas_based_on_top/c_i_a_v_mos.irp.f

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3.3 KiB
Fortran
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2020-04-07 11:42:29 +02:00
BEGIN_PROVIDER[double precision, core_mos_in_r_array, (n_core_orb,n_points_final_grid)]
&BEGIN_PROVIDER[double precision, core_mos_in_r_array_transp,(n_points_final_grid,n_core_orb)]
implicit none
BEGIN_DOC
! all COREE MOs on the grid points, arranged in two different ways
END_DOC
integer :: i,j,k
do i = 1, n_core_orb
j = list_core(i)
do k = 1, n_points_final_grid
core_mos_in_r_array_transp(k,i) = mos_in_r_array_transp(k,j)
enddo
enddo
do k = 1, n_points_final_grid
do i = 1, n_core_orb
core_mos_in_r_array(i,k) = core_mos_in_r_array_transp(k,i)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, inact_mos_in_r_array, (n_inact_orb,n_points_final_grid)]
&BEGIN_PROVIDER[double precision, inact_mos_in_r_array_transp,(n_points_final_grid,n_inact_orb)]
implicit none
BEGIN_DOC
! all INACTIVE MOs on the grid points, arranged in two different ways
END_DOC
integer :: i,j,k
do i = 1, n_inact_orb
j = list_inact(i)
do k = 1, n_points_final_grid
inact_mos_in_r_array_transp(k,i) = mos_in_r_array_transp(k,j)
enddo
enddo
do k = 1, n_points_final_grid
do i = 1, n_inact_orb
inact_mos_in_r_array(i,k) = inact_mos_in_r_array_transp(k,i)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, act_mos_in_r_array, (n_act_orb,n_points_final_grid)]
&BEGIN_PROVIDER[double precision, act_mos_in_r_array_transp,(n_points_final_grid,n_act_orb)]
implicit none
BEGIN_DOC
! all ACTIVE MOs on the grid points, arranged in two different ways
END_DOC
integer :: i,j,k
do i = 1, n_act_orb
j = list_act(i)
do k = 1, n_points_final_grid
act_mos_in_r_array_transp(k,i) = mos_in_r_array_transp(k,j)
enddo
enddo
do k = 1, n_points_final_grid
do i = 1, n_act_orb
act_mos_in_r_array(i,k) = act_mos_in_r_array_transp(k,i)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, virt_mos_in_r_array, (n_virt_orb,n_points_final_grid)]
&BEGIN_PROVIDER[double precision, virt_mos_in_r_array_transp,(n_points_final_grid,n_virt_orb)]
implicit none
BEGIN_DOC
! all VIRTUAL MOs on the grid points, arranged in two different ways
END_DOC
integer :: i,j,k
do i = 1, n_virt_orb
j = list_virt(i)
do k = 1, n_points_final_grid
virt_mos_in_r_array_transp(k,i) = mos_in_r_array_transp(k,j)
enddo
enddo
do k = 1, n_points_final_grid
do i = 1, n_virt_orb
virt_mos_in_r_array(i,k) = virt_mos_in_r_array_transp(k,i)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, core_inact_act_mos_in_r_array, (n_core_inact_act_orb,n_points_final_grid)]
&BEGIN_PROVIDER[double precision, core_inact_act_mos_in_r_array_transp,(n_points_final_grid,n_core_inact_act_orb)]
implicit none
integer :: i,j,k
do i = 1, n_core_inact_act_orb
j = list_core_inact_act(i)
do k = 1, n_points_final_grid
core_inact_act_mos_in_r_array_transp(k,i) = mos_in_r_array_transp(k,j)
enddo
enddo
do k = 1, n_points_final_grid
do i = 1, n_core_inact_act_orb
core_inact_act_mos_in_r_array(i,k) = core_inact_act_mos_in_r_array_transp(k,i)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, core_inact_act_mos_grad_in_r_array, (3,n_core_inact_act_orb,n_points_final_grid)]
implicit none
integer :: i,j,k,l
do i = 1, n_core_inact_act_orb
j = list_core_inact_act(i)
do k = 1, n_points_final_grid
do l = 1, 3
core_inact_act_mos_grad_in_r_array(l,i,k) = mos_grad_in_r_array(j,k,l)
enddo
enddo
enddo
END_PROVIDER