182 lines
6.7 KiB
Fortran
182 lines
6.7 KiB
Fortran
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BEGIN_PROVIDER [ integer, List_comb_thr_b2_size, (ao_num, ao_num)]
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&BEGIN_PROVIDER [ integer, max_List_comb_thr_b2_size]
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implicit none
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integer :: i_1s,i,j,ipoint
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double precision :: coef,beta,center(3),int_j1b
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double precision :: r(3),weight,dist
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List_comb_thr_b2_size = 0
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print*,'List_all_comb_b2_size = ',List_all_comb_b2_size
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! pause
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do i = 1, ao_num
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do j = i, ao_num
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do i_1s = 1, List_all_comb_b2_size
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coef = List_all_comb_b2_coef (i_1s)
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if(dabs(coef).lt.thrsh_cycle_tc)cycle
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beta = List_all_comb_b2_expo (i_1s)
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beta = max(beta,1.d-12)
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center(1:3) = List_all_comb_b2_cent(1:3,i_1s)
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int_j1b = 0.d0
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do ipoint = 1, n_points_extra_final_grid
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r(1:3) = final_grid_points_extra(1:3,ipoint)
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weight = final_weight_at_r_vector_extra(ipoint)
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dist = ( center(1) - r(1) )*( center(1) - r(1) )
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dist += ( center(2) - r(2) )*( center(2) - r(2) )
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dist += ( center(3) - r(3) )*( center(3) - r(3) )
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int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
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enddo
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if(dabs(coef)*dabs(int_j1b).gt.thrsh_cycle_tc)then
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List_comb_thr_b2_size(j,i) += 1
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endif
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enddo
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enddo
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enddo
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do i = 1, ao_num
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do j = 1, i-1
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List_comb_thr_b2_size(j,i) = List_comb_thr_b2_size(i,j)
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enddo
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enddo
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integer :: list(ao_num)
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do i = 1, ao_num
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list(i) = maxval(List_comb_thr_b2_size(:,i))
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enddo
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max_List_comb_thr_b2_size = maxval(list)
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print*,'max_List_comb_thr_b2_size = ',max_List_comb_thr_b2_size
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, List_comb_thr_b2_coef, ( max_List_comb_thr_b2_size,ao_num, ao_num )]
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&BEGIN_PROVIDER [ double precision, List_comb_thr_b2_expo, ( max_List_comb_thr_b2_size,ao_num, ao_num )]
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&BEGIN_PROVIDER [ double precision, List_comb_thr_b2_cent, (3, max_List_comb_thr_b2_size,ao_num, ao_num )]
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&BEGIN_PROVIDER [ double precision, ao_abs_comb_b2_j1b, ( max_List_comb_thr_b2_size ,ao_num, ao_num)]
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implicit none
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integer :: i_1s,i,j,ipoint,icount
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double precision :: coef,beta,center(3),int_j1b
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double precision :: r(3),weight,dist
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ao_abs_comb_b2_j1b = 10000000.d0
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do i = 1, ao_num
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do j = i, ao_num
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icount = 0
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do i_1s = 1, List_all_comb_b2_size
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coef = List_all_comb_b2_coef (i_1s)
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if(dabs(coef).lt.thrsh_cycle_tc)cycle
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beta = List_all_comb_b2_expo (i_1s)
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center(1:3) = List_all_comb_b2_cent(1:3,i_1s)
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int_j1b = 0.d0
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do ipoint = 1, n_points_extra_final_grid
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r(1:3) = final_grid_points_extra(1:3,ipoint)
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weight = final_weight_at_r_vector_extra(ipoint)
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dist = ( center(1) - r(1) )*( center(1) - r(1) )
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dist += ( center(2) - r(2) )*( center(2) - r(2) )
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dist += ( center(3) - r(3) )*( center(3) - r(3) )
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int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
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enddo
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if(dabs(coef)*dabs(int_j1b).gt.thrsh_cycle_tc)then
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icount += 1
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List_comb_thr_b2_coef(icount,j,i) = coef
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List_comb_thr_b2_expo(icount,j,i) = beta
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List_comb_thr_b2_cent(1:3,icount,j,i) = center(1:3)
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ao_abs_comb_b2_j1b(icount,j,i) = int_j1b
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endif
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enddo
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enddo
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enddo
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do i = 1, ao_num
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do j = 1, i-1
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do icount = 1, List_comb_thr_b2_size(j,i)
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List_comb_thr_b2_coef(icount,j,i) = List_comb_thr_b2_coef(icount,i,j)
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List_comb_thr_b2_expo(icount,j,i) = List_comb_thr_b2_expo(icount,i,j)
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List_comb_thr_b2_cent(1:3,icount,j,i) = List_comb_thr_b2_cent(1:3,icount,i,j)
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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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BEGIN_PROVIDER [ integer, List_comb_thr_b3_size, (ao_num, ao_num)]
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&BEGIN_PROVIDER [ integer, max_List_comb_thr_b3_size]
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implicit none
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integer :: i_1s,i,j,ipoint
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double precision :: coef,beta,center(3),int_j1b
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double precision :: r(3),weight,dist
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List_comb_thr_b3_size = 0
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print*,'List_all_comb_b3_size = ',List_all_comb_b3_size
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do i = 1, ao_num
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do j = 1, ao_num
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do i_1s = 1, List_all_comb_b3_size
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coef = List_all_comb_b3_coef (i_1s)
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beta = List_all_comb_b3_expo (i_1s)
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center(1:3) = List_all_comb_b3_cent(1:3,i_1s)
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if(dabs(coef).lt.thrsh_cycle_tc)cycle
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int_j1b = 0.d0
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do ipoint = 1, n_points_extra_final_grid
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r(1:3) = final_grid_points_extra(1:3,ipoint)
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weight = final_weight_at_r_vector_extra(ipoint)
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dist = ( center(1) - r(1) )*( center(1) - r(1) )
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dist += ( center(2) - r(2) )*( center(2) - r(2) )
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dist += ( center(3) - r(3) )*( center(3) - r(3) )
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int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
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enddo
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if(dabs(coef)*dabs(int_j1b).gt.thrsh_cycle_tc)then
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List_comb_thr_b3_size(j,i) += 1
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endif
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enddo
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enddo
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enddo
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! do i = 1, ao_num
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! do j = 1, i-1
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! List_comb_thr_b3_size(j,i) = List_comb_thr_b3_size(i,j)
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! enddo
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! enddo
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integer :: list(ao_num)
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do i = 1, ao_num
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list(i) = maxval(List_comb_thr_b3_size(:,i))
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enddo
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max_List_comb_thr_b3_size = maxval(list)
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print*,'max_List_comb_thr_b3_size = ',max_List_comb_thr_b3_size
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, List_comb_thr_b3_coef, ( max_List_comb_thr_b3_size,ao_num, ao_num )]
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&BEGIN_PROVIDER [ double precision, List_comb_thr_b3_expo, ( max_List_comb_thr_b3_size,ao_num, ao_num )]
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&BEGIN_PROVIDER [ double precision, List_comb_thr_b3_cent, (3, max_List_comb_thr_b3_size,ao_num, ao_num )]
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&BEGIN_PROVIDER [ double precision, ao_abs_comb_b3_j1b, ( max_List_comb_thr_b3_size ,ao_num, ao_num)]
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implicit none
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integer :: i_1s,i,j,ipoint,icount
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double precision :: coef,beta,center(3),int_j1b
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double precision :: r(3),weight,dist
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ao_abs_comb_b3_j1b = 10000000.d0
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do i = 1, ao_num
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do j = 1, ao_num
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icount = 0
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do i_1s = 1, List_all_comb_b3_size
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coef = List_all_comb_b3_coef (i_1s)
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beta = List_all_comb_b3_expo (i_1s)
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beta = max(beta,1.d-12)
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center(1:3) = List_all_comb_b3_cent(1:3,i_1s)
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if(dabs(coef).lt.thrsh_cycle_tc)cycle
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int_j1b = 0.d0
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do ipoint = 1, n_points_extra_final_grid
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r(1:3) = final_grid_points_extra(1:3,ipoint)
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weight = final_weight_at_r_vector_extra(ipoint)
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dist = ( center(1) - r(1) )*( center(1) - r(1) )
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dist += ( center(2) - r(2) )*( center(2) - r(2) )
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dist += ( center(3) - r(3) )*( center(3) - r(3) )
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int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
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enddo
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if(dabs(coef)*dabs(int_j1b).gt.thrsh_cycle_tc)then
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icount += 1
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List_comb_thr_b3_coef(icount,j,i) = coef
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List_comb_thr_b3_expo(icount,j,i) = beta
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List_comb_thr_b3_cent(1:3,icount,j,i) = center(1:3)
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ao_abs_comb_b3_j1b(icount,j,i) = int_j1b
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endif
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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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