74 lines
3.1 KiB
Fortran
74 lines
3.1 KiB
Fortran
subroutine give_on_top_gradient(ipoint,istate,ontop_grad)
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implicit none
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BEGIN_DOC
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! on top pair density and its gradient evaluated at a given point of the grid
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! ontop_grad(1:3) :: gradients of the on-top pair density
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! ontop_grad(4) :: on-top pair density
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END_DOC
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double precision, intent(out) :: ontop_grad(4)
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integer, intent(in) :: ipoint,istate
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double precision :: phi_jkl,phi_ikl,phi_ijl,phi_ijk
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integer :: i,j,k,l,m
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ontop_grad = 0.d0
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do l = 1, n_core_inact_act_orb
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do k = 1, n_core_inact_act_orb
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do j = 1, n_core_inact_act_orb
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do i = 1, n_core_inact_act_orb
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phi_jkl = core_inact_act_mos_in_r_array(j,ipoint) * core_inact_act_mos_in_r_array(k,ipoint) * core_inact_act_mos_in_r_array(l,ipoint)
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phi_ikl = core_inact_act_mos_in_r_array(i,ipoint) * core_inact_act_mos_in_r_array(k,ipoint) * core_inact_act_mos_in_r_array(l,ipoint)
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phi_ijl = core_inact_act_mos_in_r_array(i,ipoint) * core_inact_act_mos_in_r_array(j,ipoint) * core_inact_act_mos_in_r_array(l,ipoint)
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phi_ijk = core_inact_act_mos_in_r_array(i,ipoint) * core_inact_act_mos_in_r_array(j,ipoint) * core_inact_act_mos_in_r_array(k,ipoint)
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! 1 2 1 2
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ontop_grad(4) += phi_ijk * core_inact_act_mos_in_r_array(l,ipoint) * full_occ_2_rdm_ab_mo(i,j,k,l,istate)
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do m = 1,3
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ontop_grad (m) += full_occ_2_rdm_ab_mo(i,j,k,l,istate) * &
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( core_inact_act_mos_grad_in_r_array(m,i,ipoint) * phi_jkl + core_inact_act_mos_grad_in_r_array(m,j,ipoint) * phi_ikl + &
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core_inact_act_mos_grad_in_r_array(m,k,ipoint) * phi_ijl + core_inact_act_mos_grad_in_r_array(m,l,ipoint) * phi_ijk )
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enddo
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enddo
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enddo
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enddo
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enddo
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end
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BEGIN_PROVIDER [double precision, grad_total_cas_on_top_density,(4,n_points_final_grid,N_states) ]
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&BEGIN_PROVIDER [double precision, wall_time_core_inact_act_on_top_of_r ]
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implicit none
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BEGIN_DOC
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! grad_total_cas_on_top_density(1:3,ipoint,istate) : provider for the on top pair density gradient (x,y,z) for the point 'ipoint' and state 'istate'
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!
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! grad_total_cas_on_top_density(4,ipoint,istate) : on top pair density for the point 'ipoint' and state 'istate'
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END_DOC
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integer :: i_point,i_state,i
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double precision :: wall_0,wall_1
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double precision :: core_inact_act_on_top_of_r_from_provider,ontop_grad(4)
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print*,'providing the core_inact_act_on_top_of_r'
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i_point = 1
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provide full_occ_2_rdm_ab_mo
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i_state = 1
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call give_on_top_gradient(i_point,i_state,ontop_grad)
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call wall_time(wall_0)
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!$OMP PARALLEL DO &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i_point,i_state,ontop_grad) &
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!$OMP SHARED(grad_total_cas_on_top_density,n_points_final_grid,N_states)
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do i_point = 1, n_points_final_grid
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do i_state = 1, N_states
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call give_on_top_gradient(i_point,i_state,ontop_grad)
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do i = 1, 4
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grad_total_cas_on_top_density(i,i_point,i_state) = ontop_grad(i)
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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call wall_time(wall_1)
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print*,'provided the core_inact_act_on_top_of_r'
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print*,'Time to provide :',wall_1 - wall_0
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wall_time_core_inact_act_on_top_of_r = wall_1 - wall_0
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END_PROVIDER
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