mirror of
https://github.com/QuantumPackage/qp2.git
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126 lines
3.3 KiB
Fortran
126 lines
3.3 KiB
Fortran
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BEGIN_PROVIDER[double precision, core_mos_in_r_array, (n_core_orb,n_points_final_grid)]
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&BEGIN_PROVIDER[double precision, core_mos_in_r_array_transp,(n_points_final_grid,n_core_orb)]
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implicit none
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BEGIN_DOC
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! all COREE MOs on the grid points, arranged in two different ways
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END_DOC
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integer :: i,j,k
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do i = 1, n_core_orb
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j = list_core(i)
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do k = 1, n_points_final_grid
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core_mos_in_r_array_transp(k,i) = mos_in_r_array_transp(k,j)
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enddo
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enddo
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do k = 1, n_points_final_grid
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do i = 1, n_core_orb
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core_mos_in_r_array(i,k) = core_mos_in_r_array_transp(k,i)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER[double precision, inact_mos_in_r_array, (n_inact_orb,n_points_final_grid)]
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&BEGIN_PROVIDER[double precision, inact_mos_in_r_array_transp,(n_points_final_grid,n_inact_orb)]
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implicit none
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BEGIN_DOC
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! all INACTIVE MOs on the grid points, arranged in two different ways
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END_DOC
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integer :: i,j,k
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do i = 1, n_inact_orb
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j = list_inact(i)
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do k = 1, n_points_final_grid
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inact_mos_in_r_array_transp(k,i) = mos_in_r_array_transp(k,j)
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enddo
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enddo
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do k = 1, n_points_final_grid
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do i = 1, n_inact_orb
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inact_mos_in_r_array(i,k) = inact_mos_in_r_array_transp(k,i)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER[double precision, act_mos_in_r_array, (n_act_orb,n_points_final_grid)]
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&BEGIN_PROVIDER[double precision, act_mos_in_r_array_transp,(n_points_final_grid,n_act_orb)]
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implicit none
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BEGIN_DOC
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! all ACTIVE MOs on the grid points, arranged in two different ways
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END_DOC
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integer :: i,j,k
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do i = 1, n_act_orb
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j = list_act(i)
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do k = 1, n_points_final_grid
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act_mos_in_r_array_transp(k,i) = mos_in_r_array_transp(k,j)
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enddo
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enddo
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do k = 1, n_points_final_grid
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do i = 1, n_act_orb
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act_mos_in_r_array(i,k) = act_mos_in_r_array_transp(k,i)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER[double precision, virt_mos_in_r_array, (n_virt_orb,n_points_final_grid)]
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&BEGIN_PROVIDER[double precision, virt_mos_in_r_array_transp,(n_points_final_grid,n_virt_orb)]
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implicit none
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BEGIN_DOC
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! all VIRTUAL MOs on the grid points, arranged in two different ways
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END_DOC
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integer :: i,j,k
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do i = 1, n_virt_orb
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j = list_virt(i)
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do k = 1, n_points_final_grid
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virt_mos_in_r_array_transp(k,i) = mos_in_r_array_transp(k,j)
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enddo
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enddo
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do k = 1, n_points_final_grid
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do i = 1, n_virt_orb
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virt_mos_in_r_array(i,k) = virt_mos_in_r_array_transp(k,i)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER[double precision, core_inact_act_mos_in_r_array, (n_core_inact_act_orb,n_points_final_grid)]
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&BEGIN_PROVIDER[double precision, core_inact_act_mos_in_r_array_transp,(n_points_final_grid,n_core_inact_act_orb)]
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implicit none
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integer :: i,j,k
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do i = 1, n_core_inact_act_orb
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j = list_core_inact_act(i)
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do k = 1, n_points_final_grid
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core_inact_act_mos_in_r_array_transp(k,i) = mos_in_r_array_transp(k,j)
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enddo
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enddo
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do k = 1, n_points_final_grid
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do i = 1, n_core_inact_act_orb
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core_inact_act_mos_in_r_array(i,k) = core_inact_act_mos_in_r_array_transp(k,i)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER[double precision, core_inact_act_mos_grad_in_r_array, (3,n_core_inact_act_orb,n_points_final_grid)]
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implicit none
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integer :: i,j,k,l
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do i = 1, n_core_inact_act_orb
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j = list_core_inact_act(i)
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do k = 1, n_points_final_grid
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do l = 1, 3
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core_inact_act_mos_grad_in_r_array(l,i,k) = mos_grad_in_r_array(j,k,l)
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enddo
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enddo
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enddo
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END_PROVIDER
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