mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-08 23:23:57 +01:00
227 lines
6.4 KiB
Fortran
227 lines
6.4 KiB
Fortran
BEGIN_PROVIDER [ double precision, ao_pseudo_integral, (ao_num_align,ao_num)]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Pseudo-potential
|
|
END_DOC
|
|
if (do_pseudo) then
|
|
ao_pseudo_integral = ao_pseudo_integral_local + ao_pseudo_integral_non_local
|
|
! ao_pseudo_integral = ao_pseudo_integral_local
|
|
! ao_pseudo_integral = ao_pseudo_integral_non_local
|
|
else
|
|
ao_pseudo_integral = 0.d0
|
|
endif
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_num)]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Local pseudo-potential
|
|
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
|
|
|
|
ao_pseudo_integral_local = 0.d0
|
|
|
|
!! Dump array
|
|
integer, allocatable :: n_k_dump(:)
|
|
double precision, allocatable :: v_k_dump(:), dz_k_dump(:)
|
|
|
|
allocate(n_k_dump(1:pseudo_klocmax), v_k_dump(1:pseudo_klocmax), dz_k_dump(1:pseudo_klocmax))
|
|
|
|
|
|
! _
|
|
! / _. | _ |
|
|
! \_ (_| | (_ |_| |
|
|
!
|
|
|
|
print*, 'Providing the nuclear electron pseudo integrals '
|
|
|
|
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) &
|
|
!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, &
|
|
!$OMP ao_pseudo_integral_local,nucl_num,nucl_charge, &
|
|
!$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k,pseudo_n_k, pseudo_dz_k, &
|
|
!$OMP wall_1)
|
|
|
|
!$OMP DO SCHEDULE (guided)
|
|
|
|
do j = 1, ao_num
|
|
|
|
num_A = ao_nucl(j)
|
|
power_A(1:3)= ao_power(j,1:3)
|
|
A_center(1:3) = nucl_coord(num_A,1:3)
|
|
|
|
do i = 1, ao_num
|
|
|
|
num_B = ao_nucl(i)
|
|
power_B(1:3)= ao_power(i,1:3)
|
|
B_center(1:3) = nucl_coord(num_B,1:3)
|
|
|
|
do l=1,ao_prim_num(j)
|
|
alpha = ao_expo_ordered_transp(l,j)
|
|
|
|
do m=1,ao_prim_num(i)
|
|
beta = ao_expo_ordered_transp(m,i)
|
|
double precision :: c
|
|
c = 0.d0
|
|
|
|
do k = 1, nucl_num
|
|
double precision :: Z
|
|
Z = nucl_charge(k)
|
|
|
|
C_center(1:3) = nucl_coord(k,1:3)
|
|
|
|
v_k_dump = pseudo_v_k(k,1:pseudo_klocmax)
|
|
n_k_dump = pseudo_n_k(k,1:pseudo_klocmax)
|
|
dz_k_dump = pseudo_dz_k(k,1:pseudo_klocmax)
|
|
|
|
c = c + Vloc(pseudo_klocmax, v_k_dump,n_k_dump, dz_k_dump, &
|
|
A_center,power_A,alpha,B_center,power_B,beta,C_center)
|
|
|
|
enddo
|
|
ao_pseudo_integral_local(i,j) = ao_pseudo_integral_local(i,j) + &
|
|
ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
call wall_time(wall_2)
|
|
if (thread_num == 0) then
|
|
if (wall_2 - wall_0 > 1.d0) then
|
|
wall_0 = wall_2
|
|
print*, 100.*float(j)/float(ao_num), '% in ', &
|
|
wall_2-wall_1, 's'
|
|
endif
|
|
endif
|
|
enddo
|
|
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
deallocate(n_k_dump,v_k_dump, dz_k_dump)
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, ao_pseudo_integral_non_local, (ao_num_align,ao_num)]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Local pseudo-potential
|
|
END_DOC
|
|
double precision :: alpha, beta, gama, delta
|
|
integer :: num_A,num_B
|
|
double precision :: A_center(3),B_center(3),C_center(3)
|
|
integer :: power_A(3),power_B(3)
|
|
integer :: i,j,k,l,n_pt_in,m
|
|
double precision :: Vloc, Vpseudo
|
|
|
|
double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0
|
|
integer :: thread_num
|
|
|
|
ao_pseudo_integral_non_local = 0.d0
|
|
|
|
!! Dump array
|
|
integer, allocatable :: n_kl_dump(:,:)
|
|
double precision, allocatable :: v_kl_dump(:,:), dz_kl_dump(:,:)
|
|
|
|
allocate(n_kl_dump(pseudo_kmax,0:pseudo_lmax), v_kl_dump(pseudo_kmax,0:pseudo_lmax), dz_kl_dump(pseudo_kmax,0:pseudo_lmax))
|
|
|
|
! _
|
|
! / _. | _ |
|
|
! \_ (_| | (_ |_| |
|
|
!
|
|
|
|
print*, 'Providing the nuclear electron pseudo integrals '
|
|
|
|
call wall_time(wall_1)
|
|
call cpu_time(cpu_1)
|
|
|
|
!$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 n_kl_dump, v_kl_dump, dz_kl_dump, &
|
|
!$OMP wall_0,wall_2,thread_num) &
|
|
!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, &
|
|
!$OMP ao_pseudo_integral_non_local,nucl_num,nucl_charge, &
|
|
!$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_n_kl, pseudo_v_kl, pseudo_dz_kl, &
|
|
!$OMP wall_1)
|
|
|
|
!$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)
|
|
|
|
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_pseudo_integral_non_local(i,j) = ao_pseudo_integral_non_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
|
|
print*, 100.*float(j)/float(ao_num), '% in ', &
|
|
wall_2-wall_1, 's'
|
|
endif
|
|
endif
|
|
enddo
|
|
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
deallocate(n_kl_dump,v_kl_dump, dz_kl_dump)
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|