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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-10 05:33:30 +01:00

added some stuffs for getting the bielec integrals

This commit is contained in:
Emmanuel Giner LCT 2019-05-20 08:54:39 +02:00
parent a7c1a04840
commit 35cdb13bd4
5 changed files with 134 additions and 6 deletions

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@ -324,6 +324,52 @@ subroutine get_ao_two_e_integrals_non_zero_jl(j,l,thresh,sze_max,sze,out_val,out
end
subroutine get_ao_two_e_integrals_non_zero_jl_from_list(j,l,thresh,list,n_list,sze_max,out_val,out_val_index,non_zero_int)
use map_module
implicit none
BEGIN_DOC
! Gets multiple AO bi-electronic integral from the AO map .
! All non-zero i are retrieved for j,k,l fixed.
END_DOC
double precision, intent(in) :: thresh
integer, intent(in) :: j,l, n_list,list(2,sze_max),sze_max
real(integral_kind), intent(out) :: out_val(sze_max)
integer, intent(out) :: out_val_index(2,sze_max),non_zero_int
integer :: i,k
integer(key_kind) :: hash
double precision :: tmp
PROVIDE ao_two_e_integrals_in_map
non_zero_int = 0
if (ao_overlap_abs(j,l) < thresh) then
out_val = 0.d0
return
endif
non_zero_int = 0
integer :: kk
do kk = 1, n_list
k = list(1,kk)
i = list(2,kk)
integer, external :: ao_l4
double precision, external :: ao_two_e_integral
!DIR$ FORCEINLINE
if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then
cycle
endif
call two_e_integrals_index(i,j,k,l,hash)
call map_get(ao_integrals_map, hash,tmp)
if (dabs(tmp) < thresh ) cycle
non_zero_int = non_zero_int+1
out_val_index(1,non_zero_int) = i
out_val_index(2,non_zero_int) = k
out_val(non_zero_int) = tmp
enddo
end
function get_ao_map_size()

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@ -8,3 +8,9 @@ default: 2
type: integer
doc: Total number of grid points
interface: ezfio
[thresh_grid]
type: double precision
doc: threshold on the weight of a given grid point
interface: ezfio,provider,ocaml
default: 1.e-20

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@ -0,0 +1,53 @@
BEGIN_PROVIDER [integer, n_pts_per_atom, (nucl_num)]
&BEGIN_PROVIDER [integer, n_pts_max_per_atom]
BEGIN_DOC
! Number of points which are non zero
END_DOC
integer :: i,j,k,l
n_pts_per_atom = 0
do j = 1, nucl_num
do i = 1, n_points_radial_grid -1
do k = 1, n_points_integration_angular
if(dabs(final_weight_at_r(k,i,j)) < thresh_grid)then
cycle
endif
n_pts_per_atom(j) += 1
enddo
enddo
enddo
n_pts_max_per_atom = maxval(n_pts_per_atom)
END_PROVIDER
BEGIN_PROVIDER [double precision, final_grid_points_per_atom, (3,n_pts_max_per_atom,nucl_num)]
&BEGIN_PROVIDER [double precision, final_weight_at_r_vector_per_atom, (n_pts_max_per_atom,nucl_num) ]
&BEGIN_PROVIDER [integer, index_final_points_per_atom, (3,n_pts_max_per_atom,nucl_num) ]
&BEGIN_PROVIDER [integer, index_final_points_per_atom_reverse, (n_points_integration_angular,n_points_radial_grid,nucl_num) ]
implicit none
integer :: i,j,k,l,i_count(nucl_num)
double precision :: r(3)
i_count = 0
do j = 1, nucl_num
do i = 1, n_points_radial_grid -1
do k = 1, n_points_integration_angular
if(dabs(final_weight_at_r(k,i,j)) < thresh_grid)then
cycle
endif
i_count(j) += 1
final_grid_points_per_atom(1,i_count(j),j) = grid_points_per_atom(1,k,i,j)
final_grid_points_per_atom(2,i_count(j),j) = grid_points_per_atom(2,k,i,j)
final_grid_points_per_atom(3,i_count(j),j) = grid_points_per_atom(3,k,i,j)
final_weight_at_r_vector_per_atom(i_count(j),j) = final_weight_at_r(k,i,j)
index_final_points_per_atom(1,i_count(j),j) = k
index_final_points_per_atom(2,i_count(j),j) = i
index_final_points_per_atom(3,i_count(j),j) = j
index_final_points_per_atom_reverse(k,i,j) = i_count(j)
enddo
enddo
enddo
END_PROVIDER

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@ -8,9 +8,9 @@ BEGIN_PROVIDER [integer, n_points_final_grid]
do j = 1, nucl_num
do i = 1, n_points_radial_grid -1
do k = 1, n_points_integration_angular
! if(dabs(final_weight_at_r(k,i,j)) < 1.d-30)then
! cycle
! endif
if(dabs(final_weight_at_r(k,i,j)) < tresh_grid)then
cycle
endif
n_points_final_grid += 1
enddo
enddo
@ -39,9 +39,9 @@ END_PROVIDER
do j = 1, nucl_num
do i = 1, n_points_radial_grid -1
do k = 1, n_points_integration_angular
!if(dabs(final_weight_at_r(k,i,j)) < 1.d-30)then
! cycle
!endif
if(dabs(final_weight_at_r(k,i,j)) < thresh_grid)then
cycle
endif
i_count += 1
final_grid_points(1,i_count) = grid_points_per_atom(1,k,i,j)
final_grid_points(2,i_count) = grid_points_per_atom(2,k,i,j)

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@ -121,3 +121,26 @@
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, aos_in_r_array_per_atom, (ao_num,n_pts_max_per_atom,nucl_num)]
&BEGIN_PROVIDER[double precision, aos_in_r_array_per_atom_transp, (n_pts_max_per_atom,ao_num,nucl_num)]
implicit none
BEGIN_DOC
! aos_in_r_array_per_atom(i,j,k) = value of the ith ao on the jth grid point attached on the kth atom
END_DOC
integer :: i,j,k
double precision :: aos_array(ao_num), r(3)
do k = 1, nucl_num
do i = 1, n_pts_per_atom(k)
r(1) = final_grid_points_per_atom(1,i,k)
r(2) = final_grid_points_per_atom(2,i,k)
r(3) = final_grid_points_per_atom(3,i,k)
call give_all_aos_at_r(r,aos_array)
do j = 1, ao_num
aos_in_r_array_per_atom(j,i,k) = aos_array(j)
aos_in_r_array_per_atom_transp(i,j,k) = aos_array(j)
enddo
enddo
enddo
END_PROVIDER