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qp2/plugins/local/ao_many_one_e_ints/listj1b_sorted.irp.f
AbdAmmar ef60141fbf new keywords for Jastrow
2024-01-15 12:02:38 +01:00

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6.9 KiB
Fortran
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! ---
BEGIN_PROVIDER [integer, List_comb_thr_b2_size, (ao_num, ao_num)]
&BEGIN_PROVIDER [integer, max_List_comb_thr_b2_size]
implicit none
integer :: i_1s, i, j, ipoint
integer :: list(ao_num)
double precision :: coef,beta,center(3),int_env
double precision :: r(3),weight,dist
List_comb_thr_b2_size = 0
print*,'List_env1s_size = ',List_env1s_size
do i = 1, ao_num
do j = i, ao_num
do i_1s = 1, List_env1s_size
coef = List_env1s_coef(i_1s)
if(dabs(coef).lt.thrsh_cycle_tc) cycle
beta = List_env1s_expo(i_1s)
beta = max(beta,1.d-12)
center(1:3) = List_env1s_cent(1:3,i_1s)
int_env = 0.d0
do ipoint = 1, n_points_extra_final_grid
r(1:3) = final_grid_points_extra(1:3,ipoint)
weight = final_weight_at_r_vector_extra(ipoint)
dist = ( center(1) - r(1) )*( center(1) - r(1) )
dist += ( center(2) - r(2) )*( center(2) - r(2) )
dist += ( center(3) - r(3) )*( center(3) - r(3) )
int_env += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
enddo
if(dabs(coef)*dabs(int_env).gt.thrsh_cycle_tc)then
List_comb_thr_b2_size(j,i) += 1
endif
enddo
enddo
enddo
do i = 1, ao_num
do j = 1, i-1
List_comb_thr_b2_size(j,i) = List_comb_thr_b2_size(i,j)
enddo
enddo
do i = 1, ao_num
list(i) = maxval(List_comb_thr_b2_size(:,i))
enddo
max_List_comb_thr_b2_size = maxval(list)
print*, ' max_List_comb_thr_b2_size = ',max_List_comb_thr_b2_size
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, List_comb_thr_b2_coef, ( max_List_comb_thr_b2_size,ao_num,ao_num)]
&BEGIN_PROVIDER [ double precision, List_comb_thr_b2_expo, ( max_List_comb_thr_b2_size,ao_num,ao_num)]
&BEGIN_PROVIDER [ double precision, List_comb_thr_b2_cent, (3,max_List_comb_thr_b2_size,ao_num,ao_num)]
&BEGIN_PROVIDER [ double precision, ao_abs_comb_b2_env , ( max_List_comb_thr_b2_size,ao_num,ao_num)]
implicit none
integer :: i_1s,i,j,ipoint,icount
double precision :: coef,beta,center(3),int_env
double precision :: r(3),weight,dist
ao_abs_comb_b2_env = 10000000.d0
do i = 1, ao_num
do j = i, ao_num
icount = 0
do i_1s = 1, List_env1s_size
coef = List_env1s_coef (i_1s)
if(dabs(coef).lt.thrsh_cycle_tc)cycle
beta = List_env1s_expo (i_1s)
center(1:3) = List_env1s_cent(1:3,i_1s)
int_env = 0.d0
do ipoint = 1, n_points_extra_final_grid
r(1:3) = final_grid_points_extra(1:3,ipoint)
weight = final_weight_at_r_vector_extra(ipoint)
dist = ( center(1) - r(1) )*( center(1) - r(1) )
dist += ( center(2) - r(2) )*( center(2) - r(2) )
dist += ( center(3) - r(3) )*( center(3) - r(3) )
int_env += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
enddo
if(dabs(coef)*dabs(int_env).gt.thrsh_cycle_tc)then
icount += 1
List_comb_thr_b2_coef(icount,j,i) = coef
List_comb_thr_b2_expo(icount,j,i) = beta
List_comb_thr_b2_cent(1:3,icount,j,i) = center(1:3)
ao_abs_comb_b2_env(icount,j,i) = int_env
endif
enddo
enddo
enddo
do i = 1, ao_num
do j = 1, i-1
do icount = 1, List_comb_thr_b2_size(j,i)
List_comb_thr_b2_coef(icount,j,i) = List_comb_thr_b2_coef(icount,i,j)
List_comb_thr_b2_expo(icount,j,i) = List_comb_thr_b2_expo(icount,i,j)
List_comb_thr_b2_cent(1:3,icount,j,i) = List_comb_thr_b2_cent(1:3,icount,i,j)
enddo
enddo
enddo
END_PROVIDER
! ---
BEGIN_PROVIDER [integer, List_comb_thr_b3_size, (ao_num,ao_num)]
&BEGIN_PROVIDER [integer, max_List_comb_thr_b3_size]
implicit none
integer :: i_1s,i,j,ipoint
integer :: list(ao_num)
double precision :: coef,beta,center(3),int_env
double precision :: r(3),weight,dist
List_comb_thr_b3_size = 0
print*,'List_env1s_square_size = ',List_env1s_square_size
do i = 1, ao_num
do j = 1, ao_num
do i_1s = 1, List_env1s_square_size
coef = List_env1s_square_coef (i_1s)
beta = List_env1s_square_expo (i_1s)
center(1:3) = List_env1s_square_cent(1:3,i_1s)
if(dabs(coef).lt.thrsh_cycle_tc)cycle
int_env = 0.d0
do ipoint = 1, n_points_extra_final_grid
r(1:3) = final_grid_points_extra(1:3,ipoint)
weight = final_weight_at_r_vector_extra(ipoint)
dist = ( center(1) - r(1) )*( center(1) - r(1) )
dist += ( center(2) - r(2) )*( center(2) - r(2) )
dist += ( center(3) - r(3) )*( center(3) - r(3) )
int_env += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
enddo
if(dabs(coef)*dabs(int_env).gt.thrsh_cycle_tc) then
List_comb_thr_b3_size(j,i) += 1
endif
enddo
enddo
enddo
do i = 1, ao_num
list(i) = maxval(List_comb_thr_b3_size(:,i))
enddo
max_List_comb_thr_b3_size = maxval(list)
print*, ' max_List_comb_thr_b3_size = ',max_List_comb_thr_b3_size
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, List_comb_thr_b3_coef, ( max_List_comb_thr_b3_size,ao_num,ao_num)]
&BEGIN_PROVIDER [double precision, List_comb_thr_b3_expo, ( max_List_comb_thr_b3_size,ao_num,ao_num)]
&BEGIN_PROVIDER [double precision, List_comb_thr_b3_cent, (3, max_List_comb_thr_b3_size,ao_num,ao_num)]
&BEGIN_PROVIDER [double precision, ao_abs_comb_b3_env , ( max_List_comb_thr_b3_size,ao_num,ao_num)]
implicit none
integer :: i_1s,i,j,ipoint,icount
double precision :: coef,beta,center(3),int_env
double precision :: r(3),weight,dist
ao_abs_comb_b3_env = 10000000.d0
do i = 1, ao_num
do j = 1, ao_num
icount = 0
do i_1s = 1, List_env1s_square_size
coef = List_env1s_square_coef (i_1s)
beta = List_env1s_square_expo (i_1s)
beta = max(beta,1.d-12)
center(1:3) = List_env1s_square_cent(1:3,i_1s)
if(dabs(coef).lt.thrsh_cycle_tc)cycle
int_env = 0.d0
do ipoint = 1, n_points_extra_final_grid
r(1:3) = final_grid_points_extra(1:3,ipoint)
weight = final_weight_at_r_vector_extra(ipoint)
dist = ( center(1) - r(1) )*( center(1) - r(1) )
dist += ( center(2) - r(2) )*( center(2) - r(2) )
dist += ( center(3) - r(3) )*( center(3) - r(3) )
int_env += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
enddo
if(dabs(coef)*dabs(int_env).gt.thrsh_cycle_tc)then
icount += 1
List_comb_thr_b3_coef(icount,j,i) = coef
List_comb_thr_b3_expo(icount,j,i) = beta
List_comb_thr_b3_cent(1:3,icount,j,i) = center(1:3)
ao_abs_comb_b3_env(icount,j,i) = int_env
endif
enddo
enddo
enddo
END_PROVIDER
! ---
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