diff --git a/src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f b/src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f index ca39b402..e52e7649 100644 --- a/src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f +++ b/src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f @@ -1,128 +1,4 @@ -BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral_pseudo, (ao_num_align,ao_num) ] - implicit none -! Nucleus-pseudopotential interaction - END_DOC - write(output_monoints,*) 'Providing the pseudopotential integrals ' - ao_nucl_elec_integral_pseudo = ao_nucl_elec_integral_pseudo_local + ao_nucl_elec_integral_pseudo_non_local -END_PROVIDER - - -BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral_pseudo_local, (ao_num_align,ao_num)] - implicit none - BEGIN_DOC -! Local component of the pseudopotential - END_DOC - double precision :: alpha, beta, gama, delta - integer :: num_A,num_B - double precision :: A_center(3),B_center(3),C_center(3) - integer :: power_A(3),power_B(3) - integer :: i,j,k,l,n_pt_in,m - double precision :: Vloc, Vpseudo - - double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0 - integer :: thread_num - - PROVIDE output_monoints - ao_nucl_elec_integral_pseudo_local = 0.d0 - - integer klocmax - integer, allocatable :: n_k(:,:) - double precision, allocatable :: v_k(:,:), dz_k(:,:) - - call ezfio_get_pseudo_integrals_klocmax(klocmax) - - allocate(n_k(nucl_num,klocmax),v_k(nucl_num,klocmax), dz_k(nucl_num,klocmax)) - - call ezfio_get_pseudo_integrals_v_k(v_k) - call ezfio_get_pseudo_integrals_n_k(n_k) - call ezfio_get_pseudo_integrals_dz_k(dz_k) - - !! Dump array - integer, allocatable :: n_k_dump(:) - double precision, allocatable :: v_k_dump(:), dz_k_dump(:) - - allocate(n_k_dump(1:klocmax), v_k_dump(1:klocmax), dz_k_dump(1:klocmax)) - - - call wall_time(wall_1) - call cpu_time(cpu_1) - - !$OMP PARALLEL & - !$OMP DEFAULT (NONE) & - !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B, & - !$OMP num_A,num_B,Z,c,n_pt_in, & - !$OMP v_k_dump,n_k_dump, dz_k_dump, & - !$OMP wall_0,wall_2,thread_num, output_monoints) & - !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, & - !$OMP ao_nucl_elec_integral_pseudo_local,nucl_num,nucl_charge, & - !$OMP klocmax,v_k,n_k, dz_k, & - !$OMP wall_1) - - !$OMP DO SCHEDULE (guided) - - do j = 1, ao_num - - num_A = ao_nucl(j) - power_A(1:3)= ao_power(j,1:3) - A_center(1:3) = nucl_coord(num_A,1:3) - - do i = 1, ao_num - - num_B = ao_nucl(i) - power_B(1:3)= ao_power(i,1:3) - B_center(1:3) = nucl_coord(num_B,1:3) - - do l=1,ao_prim_num(j) - alpha = ao_expo_ordered_transp(l,j) - - do m=1,ao_prim_num(i) - beta = ao_expo_ordered_transp(m,i) - double precision :: c - c = 0.d0 - - do k = 1, nucl_num - double precision :: Z - Z = nucl_charge(k) - - C_center(1:3) = nucl_coord(k,1:3) - - v_k_dump = v_k(k,1:klocmax) - n_k_dump = n_k(k,1:klocmax) - dz_k_dump = dz_k(k,1:klocmax) - - c = c + Vloc(klocmax, v_k_dump,n_k_dump, dz_k_dump, & - A_center,power_A,alpha,B_center,power_B,beta,C_center) - - enddo - ao_nucl_elec_integral_pseudo_local(i,j) = ao_nucl_elec_integral_pseudo_local(i,j) + & - ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c - enddo - enddo - enddo - - call wall_time(wall_2) - if (thread_num == 0) then - if (wall_2 - wall_0 > 1.d0) then - wall_0 = wall_2 - write(output_monoints,*) 100.*float(j)/float(ao_num), '% in ', & - wall_2-wall_1, 's' - endif - endif - enddo - - !$OMP END DO - !$OMP END PARALLEL - - - deallocate(n_k,v_k, dz_k) - deallocate(n_k_dump,v_k_dump, dz_k_dump) - - - -END_PROVIDER - - - BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral_pseudo_non_local, (ao_num_align,ao_num)] + BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral_pseudo, (ao_num_align,ao_num)] BEGIN_DOC ! interaction nuclear electron END_DOC @@ -137,36 +13,68 @@ END_PROVIDER double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0 integer :: thread_num - PROVIDE output_monoints - ao_nucl_elec_integral_pseudo_non_local = 0.d0 + ao_nucl_elec_integral_pseudo = 0.d0 - integer :: kmax,lmax - integer, allocatable :: n_kl(:,:,:) - double precision, allocatable :: v_kl(:,:,:), dz_kl(:,:,:) + ! + ! | _ _ _. | + ! |_ (_) (_ (_| | + ! + !! Parameters of the local part of pseudo: - call ezfio_get_pseudo_integrals_lmaxpo(lmax) - call ezfio_get_pseudo_integrals_kmax(kmax) - !lmax plus one -> lmax - lmax = lmax - 1 +! integer klocmax +! integer, allocatable :: n_k(:,:) +! double precision, allocatable :: v_k(:,:), dz_k(:,:) +! +! call ezfio_get_pseudo_klocmax(klocmax) +! +! allocate(n_k(nucl_num,klocmax),v_k(nucl_num,klocmax), dz_k(nucl_num,klocmax)) +! +! call ezfio_get_pseudo_v_k(v_k) +! call ezfio_get_pseudo_n_k(n_k) +! call ezfio_get_pseudo_dz_k(dz_k) +! + !! Dump array + integer, allocatable :: n_k_dump(:) + double precision, allocatable :: v_k_dump(:), dz_k_dump(:) - allocate(n_kl(nucl_num,kmax,0:lmax), v_kl(nucl_num,kmax,0:lmax), dz_kl(nucl_num,kmax,0:lmax)) - - call ezfio_get_pseudo_integrals_n_kl(n_kl) - call ezfio_get_pseudo_integrals_v_kl(v_kl) - call ezfio_get_pseudo_integrals_dz_kl(dz_kl) + allocate(n_k_dump(1:pseudo_klocmax), v_k_dump(1:pseudo_klocmax), dz_k_dump(1:pseudo_klocmax)) + ! + ! |\ | _ ._ | _ _ _. | + ! | \| (_) | | | (_) (_ (_| | + ! + !! Parameters of non local part of pseudo: + +! integer :: kmax,lmax +! integer, allocatable :: n_kl(:,:,:) +! double precision, allocatable :: v_kl(:,:,:), dz_kl(:,:,:) +! +! call ezfio_get_pseudo_lmaxpo(lmax) +! call ezfio_get_pseudo_kmax(kmax) +! !lmax plus one -> lmax +! lmax = lmax - 1 +! +! allocate(n_kl(nucl_num,kmax,0:lmax), v_kl(nucl_num,kmax,0:lmax), dz_kl(nucl_num,kmax,0:lmax)) +! +! call ezfio_get_pseudo_n_kl(n_kl) +! call ezfio_get_pseudo_v_kl(v_kl) +! call ezfio_get_pseudo_dz_kl(dz_kl) +! +! !! Dump array integer, allocatable :: n_kl_dump(:,:) double precision, allocatable :: v_kl_dump(:,:), dz_kl_dump(:,:) - allocate(n_kl_dump(kmax,0:lmax), v_kl_dump(kmax,0:lmax), dz_kl_dump(kmax,0:lmax)) + allocate(n_kl_dump(pseudo_kmax,0:pseudo_lmax), v_kl_dump(pseudo_kmax,0:pseudo_lmax), dz_kl_dump(pseudo_kmax,0:pseudo_lmax)) ! _ ! / _. | _ | ! \_ (_| | (_ |_| | ! + write(output_monoints,*) 'Providing the nuclear electron pseudo integrals ' + call wall_time(wall_1) call cpu_time(cpu_1) @@ -174,11 +82,11 @@ END_PROVIDER !$OMP DEFAULT (NONE) & !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B, & !$OMP num_A,num_B,Z,c,n_pt_in, & - !$OMP n_kl_dump, v_kl_dump, dz_kl_dump, & + !$OMP v_k_dump,n_k_dump, dz_k_dump, n_kl_dump, v_kl_dump, dz_kl_dump, & !$OMP wall_0,wall_2,thread_num, output_monoints) & !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, & - !$OMP ao_nucl_elec_integral_pseudo_non_local,nucl_num,nucl_charge, & - !$OMP lmax,kmax,v_kl, dz_kl, n_kl, & + !$OMP ao_nucl_elec_integral_pseudo,nucl_num,nucl_charge, & + !$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k,pseudo_n_k, pseudo_dz_k, pseudo_n_kl, pseudo_v_kl, pseudo_dz_kl, & !$OMP wall_1) !$OMP DO SCHEDULE (guided) @@ -209,14 +117,22 @@ END_PROVIDER C_center(1:3) = nucl_coord(k,1:3) - n_kl_dump = n_kl(k,1:kmax,0:lmax) - v_kl_dump = v_kl(k,1:kmax,0:lmax) - dz_kl_dump = dz_kl(k,1:kmax,0:lmax) + v_k_dump = pseudo_v_k(k,1:pseudo_klocmax) + n_k_dump = pseudo_n_k(k,1:pseudo_klocmax) + dz_k_dump = pseudo_dz_k(k,1:pseudo_klocmax) - 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) + c = c + Vloc(pseudo_klocmax, v_k_dump,n_k_dump, dz_k_dump, & + A_center,power_A,alpha,B_center,power_B,beta,C_center) + + + n_kl_dump = pseudo_n_kl(k,1:pseudo_kmax,0:pseudo_lmax) + v_kl_dump = pseudo_v_kl(k,1:pseudo_kmax,0:pseudo_lmax) + dz_kl_dump = pseudo_dz_kl(k,1:pseudo_kmax,0:pseudo_lmax) + + c = c + Vpseudo(pseudo_lmax,pseudo_kmax,v_kl_dump,n_kl_dump,dz_kl_dump,A_center,power_A,alpha,B_center,power_B,beta,C_center) enddo - ao_nucl_elec_integral_pseudo_non_local(i,j) = ao_nucl_elec_integral_pseudo_non_local(i,j) + & + ao_nucl_elec_integral_pseudo(i,j) = ao_nucl_elec_integral_pseudo(i,j) + & ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c enddo enddo @@ -235,13 +151,17 @@ END_PROVIDER !$OMP END DO !$OMP END PARALLEL + +! _ +! | \ _ _. | | _ _ _. _|_ _ +! |_/ (/_ (_| | | (_) (_ (_| |_ (/_ +! - deallocate(n_kl,v_kl, dz_kl) +! deallocate(n_k,v_k, dz_k) + deallocate(n_k_dump,v_k_dump, dz_k_dump) + +! deallocate(n_kl,v_kl, dz_kl) deallocate(n_kl_dump,v_kl_dump, dz_kl_dump) END_PROVIDER - - - -