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quantum_package/src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f

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BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral_pseudo, (ao_num_align,ao_num) ]
implicit none
! Nucleus-pseudopotential interaction
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END_DOC
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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)]
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implicit none
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BEGIN_DOC
! Local component of the pseudopotential
END_DOC
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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
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PROVIDE output_monoints
ao_nucl_elec_integral_pseudo_local = 0.d0
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integer klocmax
integer, allocatable :: n_k(:,:)
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)
call ezfio_get_pseudo_integrals_n_k(n_k)
call ezfio_get_pseudo_integrals_dz_k(dz_k)
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!! 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))
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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
!$OMP END PARALLEL
deallocate(n_k,v_k, dz_k)
deallocate(n_k_dump,v_k_dump, dz_k_dump)
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral_pseudo_non_local, (ao_num_align,ao_num)]
BEGIN_DOC
! interaction nuclear electron
END_DOC
implicit none
double precision :: alpha, beta, gama, delta
integer :: num_A,num_B
double precision :: A_center(3),B_center(3),C_center(3)
integer :: power_A(3),power_B(3)
integer :: i,j,k,l,n_pt_in,m
double precision :: Vloc, Vpseudo
double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0
integer :: thread_num
PROVIDE output_monoints
ao_nucl_elec_integral_pseudo_non_local = 0.d0
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integer :: kmax,lmax
integer, allocatable :: n_kl(:,:,:)
double precision, allocatable :: v_kl(:,:,:), dz_kl(:,:,:)
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call ezfio_get_pseudo_integrals_lmaxpo(lmax)
call ezfio_get_pseudo_integrals_kmax(kmax)
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!lmax plus one -> lmax
lmax = lmax - 1
allocate(n_kl(nucl_num,kmax,0:lmax), v_kl(nucl_num,kmax,0:lmax), dz_kl(nucl_num,kmax,0:lmax))
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call ezfio_get_pseudo_integrals_n_kl(n_kl)
call ezfio_get_pseudo_integrals_v_kl(v_kl)
call ezfio_get_pseudo_integrals_dz_kl(dz_kl)
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!! Dump array
integer, allocatable :: n_kl_dump(:,:)
double precision, allocatable :: v_kl_dump(:,:), dz_kl_dump(:,:)
allocate(n_kl_dump(kmax,0:lmax), v_kl_dump(kmax,0:lmax), dz_kl_dump(kmax,0:lmax))
! _
! / _. | _ |
! \_ (_| | (_ |_| |
!
call wall_time(wall_1)
call cpu_time(cpu_1)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B, &
!$OMP num_A,num_B,Z,c,n_pt_in, &
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!$OMP 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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!$OMP ao_nucl_elec_integral_pseudo_non_local,nucl_num,nucl_charge, &
!$OMP lmax,kmax,v_kl, dz_kl, n_kl, &
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!$OMP wall_1)
!$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)
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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
c = 0.d0
do k = 1, nucl_num
double precision :: Z
Z = nucl_charge(k)
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)
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)
enddo
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ao_nucl_elec_integral_pseudo_non_local(i,j) = ao_nucl_elec_integral_pseudo_non_local(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
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_kl,v_kl, dz_kl)
deallocate(n_kl_dump,v_kl_dump, dz_kl_dump)
END_PROVIDER
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