mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-14 18:13:51 +01:00
74 lines
3.1 KiB
Fortran
74 lines
3.1 KiB
Fortran
|
subroutine give_on_top_gradient(ipoint,istate,ontop_grad)
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! on top pair density and its gradient evaluated at a given point of the grid
|
||
|
|
! ontop_grad(1:3) :: gradients of the on-top pair density
|
||
|
|
! ontop_grad(4) :: on-top pair density
|
||
|
|
END_DOC
|
||
|
|
double precision, intent(out) :: ontop_grad(4)
|
||
|
|
integer, intent(in) :: ipoint,istate
|
||
|
|
double precision :: phi_jkl,phi_ikl,phi_ijl,phi_ijk
|
||
|
|
integer :: i,j,k,l,m
|
||
|
|
|
||
|
|
ontop_grad = 0.d0
|
||
|
|
do l = 1, n_core_inact_act_orb
|
||
|
|
do k = 1, n_core_inact_act_orb
|
||
|
|
do j = 1, n_core_inact_act_orb
|
||
|
|
do i = 1, n_core_inact_act_orb
|
||
|
|
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)
|
||
|
|
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)
|
||
|
|
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)
|
||
|
|
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)
|
||
|
|
! 1 2 1 2
|
||
|
|
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)
|
||
|
|
do m = 1,3
|
||
|
|
ontop_grad (m) += full_occ_2_rdm_ab_mo(i,j,k,l,istate) * &
|
||
|
|
( 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 + &
|
||
|
|
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 )
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
end
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [double precision, grad_total_cas_on_top_density,(4,n_points_final_grid,N_states) ]
|
||
|
|
&BEGIN_PROVIDER [double precision, wall_time_core_inact_act_on_top_of_r ]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! 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'
|
||
|
|
!
|
||
|
|
! grad_total_cas_on_top_density(4,ipoint,istate) : on top pair density for the point 'ipoint' and state 'istate'
|
||
|
|
END_DOC
|
||
|
|
integer :: i_point,i_state,i
|
||
|
|
double precision :: wall_0,wall_1
|
||
|
|
double precision :: core_inact_act_on_top_of_r_from_provider,ontop_grad(4)
|
||
|
|
|
||
|
|
print*,'providing the core_inact_act_on_top_of_r'
|
||
|
|
i_point = 1
|
||
|
|
provide full_occ_2_rdm_ab_mo
|
||
|
|
i_state = 1
|
||
|
|
call give_on_top_gradient(i_point,i_state,ontop_grad)
|
||
|
|
call wall_time(wall_0)
|
||
|
|
!$OMP PARALLEL DO &
|
||
|
|
!$OMP DEFAULT (NONE) &
|
||
|
|
!$OMP PRIVATE (i_point,i_state,ontop_grad) &
|
||
|
|
!$OMP SHARED(grad_total_cas_on_top_density,n_points_final_grid,N_states)
|
||
|
|
do i_point = 1, n_points_final_grid
|
||
|
|
do i_state = 1, N_states
|
||
|
|
call give_on_top_gradient(i_point,i_state,ontop_grad)
|
||
|
|
do i = 1, 4
|
||
|
|
grad_total_cas_on_top_density(i,i_point,i_state) = ontop_grad(i)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
!$OMP END PARALLEL DO
|
||
|
|
call wall_time(wall_1)
|
||
|
|
print*,'provided the core_inact_act_on_top_of_r'
|
||
|
|
print*,'Time to provide :',wall_1 - wall_0
|
||
|
|
wall_time_core_inact_act_on_top_of_r = wall_1 - wall_0
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
|