mirror of
https://github.com/LCPQ/quantum_package
synced 2024-07-05 10:55:59 +02:00
168 lines
4.8 KiB
Fortran
168 lines
4.8 KiB
Fortran
BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral_pseudo, (ao_num_align,ao_num)]
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BEGIN_DOC
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! interaction nuclear electron
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END_DOC
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implicit none
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double precision :: alpha, beta, gama, delta
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integer :: num_A,num_B
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double precision :: A_center(3),B_center(3),C_center(3)
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integer :: power_A(3),power_B(3)
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integer :: i,j,k,l,n_pt_in,m
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double precision :: Vloc, Vpseudo
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double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0
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integer :: thread_num
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ao_nucl_elec_integral_pseudo = 0.d0
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!
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! | _ _ _. |
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! |_ (_) (_ (_| |
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!
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!! Parameters of the local part of pseudo:
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integer klocmax
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integer, allocatable :: n_k(:,:)
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double precision, allocatable :: v_k(:,:), dz_k(:,:)
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call ezfio_get_pseudo_integrals_klocmax(klocmax)
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allocate(n_k(nucl_num,klocmax),v_k(nucl_num,klocmax), dz_k(nucl_num,klocmax))
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call ezfio_get_pseudo_integrals_v_k(v_k)
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call ezfio_get_pseudo_integrals_n_k(n_k)
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call ezfio_get_pseudo_integrals_dz_k(dz_k)
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!! Dump array
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integer, allocatable :: n_k_dump(:)
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double precision, allocatable :: v_k_dump(:), dz_k_dump(:)
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allocate(n_k_dump(1:klocmax), v_k_dump(1:klocmax), dz_k_dump(1:klocmax))
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!
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! |\ | _ ._ | _ _ _. |
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! | \| (_) | | | (_) (_ (_| |
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!
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!! Parameters of non local part of pseudo:
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integer :: kmax,lmax
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integer, allocatable :: n_kl(:,:,:)
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double precision, allocatable :: v_kl(:,:,:), dz_kl(:,:,:)
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call ezfio_get_pseudo_integrals_lmaxpo(lmax)
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call ezfio_get_pseudo_integrals_kmax(kmax)
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!lmax plus one -> lmax
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lmax = lmax - 1
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allocate(n_kl(nucl_num,kmax,0:lmax), v_kl(nucl_num,kmax,0:lmax), dz_kl(nucl_num,kmax,0:lmax))
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call ezfio_get_pseudo_integrals_n_kl(n_kl)
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call ezfio_get_pseudo_integrals_v_kl(v_kl)
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call ezfio_get_pseudo_integrals_dz_kl(dz_kl)
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!! Dump array
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integer, allocatable :: n_kl_dump(:,:)
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double precision, allocatable :: v_kl_dump(:,:), dz_kl_dump(:,:)
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allocate(n_kl_dump(kmax,0:lmax), v_kl_dump(kmax,0:lmax), dz_kl_dump(kmax,0:lmax))
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! _
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! / _. | _ |
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! \_ (_| | (_ |_| |
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!
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write(output_monoints,*) 'Providing the nuclear electron pseudo integrals '
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call wall_time(wall_1)
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call cpu_time(cpu_1)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B, &
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!$OMP num_A,num_B,Z,c,n_pt_in, &
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!$OMP v_k_dump,n_k_dump, dz_k_dump, n_kl_dump, v_kl_dump, dz_kl_dump, &
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!$OMP wall_0,wall_2,thread_num, output_monoints) &
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!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, &
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!$OMP ao_nucl_elec_integral_pseudo,nucl_num,nucl_charge, &
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!$OMP klocmax,lmax,kmax,v_k,n_k, dz_k, n_kl, v_kl, dz_kl, &
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!$OMP wall_1)
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!$OMP DO SCHEDULE (guided)
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do j = 1, ao_num
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num_A = ao_nucl(j)
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power_A(1:3)= ao_power(j,1:3)
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A_center(1:3) = nucl_coord(num_A,1:3)
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do i = 1, ao_num
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num_B = ao_nucl(i)
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power_B(1:3)= ao_power(i,1:3)
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B_center(1:3) = nucl_coord(num_B,1:3)
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do l=1,ao_prim_num(j)
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alpha = ao_expo_ordered_transp(l,j)
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do m=1,ao_prim_num(i)
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beta = ao_expo_ordered_transp(m,i)
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double precision :: c
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c = 0.d0
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do k = 1, nucl_num
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double precision :: Z
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Z = nucl_charge(k)
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C_center(1:3) = nucl_coord(k,1:3)
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v_k_dump = v_k(k,1:klocmax)
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n_k_dump = n_k(k,1:klocmax)
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dz_k_dump = dz_k(k,1:klocmax)
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c = c + Vloc(klocmax, v_k_dump,n_k_dump, dz_k_dump, &
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A_center,power_A,alpha,B_center,power_B,beta,C_center)
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n_kl_dump = n_kl(k,1:kmax,0:lmax)
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v_kl_dump = v_kl(k,1:kmax,0:lmax)
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dz_kl_dump = dz_kl(k,1:kmax,0:lmax)
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c = c + Vpseudo(lmax,kmax,v_kl_dump,n_kl_dump,dz_kl_dump,A_center,power_A,alpha,B_center,power_B,beta,C_center)
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enddo
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ao_nucl_elec_integral_pseudo(i,j) = ao_nucl_elec_integral_pseudo(i,j) + &
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ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c
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enddo
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enddo
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enddo
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call wall_time(wall_2)
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if (thread_num == 0) then
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if (wall_2 - wall_0 > 1.d0) then
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wall_0 = wall_2
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write(output_monoints,*) 100.*float(j)/float(ao_num), '% in ', &
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wall_2-wall_1, 's'
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endif
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endif
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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! _
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! | \ _ _. | | _ _ _. _|_ _
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! |_/ (/_ (_| | | (_) (_ (_| |_ (/_
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!
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deallocate(n_k,v_k, dz_k)
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deallocate(n_k_dump,v_k_dump, dz_k_dump)
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deallocate(n_kl,v_kl, dz_kl)
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deallocate(n_kl_dump,v_kl_dump, dz_kl_dump)
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END_PROVIDER
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