mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 22:13:38 +01:00
268 lines
8.4 KiB
Fortran
268 lines
8.4 KiB
Fortran
|
BEGIN_PROVIDER [ double precision, ao_pseudo_integrals, (ao_num,ao_num)]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Pseudo-potential integrals in the |AO| basis set.
|
||
|
|
END_DOC
|
||
|
|
|
||
|
|
if (read_ao_integrals_pseudo) then
|
||
|
|
call ezfio_get_ao_one_e_ints_ao_integrals_pseudo(ao_pseudo_integrals)
|
||
|
|
print *, 'AO pseudopotential integrals read from disk'
|
||
|
|
else
|
||
|
|
|
||
|
|
ao_pseudo_integrals = 0.d0
|
||
|
|
if (do_pseudo) then
|
||
|
|
if (pseudo_klocmax > 0) then
|
||
|
|
ao_pseudo_integrals += ao_pseudo_integrals_local
|
||
|
|
endif
|
||
|
|
if (pseudo_kmax > 0) then
|
||
|
|
ao_pseudo_integrals += ao_pseudo_integrals_non_local
|
||
|
|
endif
|
||
|
|
endif
|
||
|
|
endif
|
||
|
|
|
||
|
|
if (write_ao_integrals_pseudo) then
|
||
|
|
call ezfio_set_ao_one_e_ints_ao_integrals_pseudo(ao_pseudo_integrals)
|
||
|
|
print *, 'AO pseudopotential integrals written to disk'
|
||
|
|
endif
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Local pseudo-potential
|
||
|
|
END_DOC
|
||
|
|
include 'utils/constants.include.F'
|
||
|
|
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
|
||
|
|
integer :: omp_get_thread_num
|
||
|
|
|
||
|
|
ao_pseudo_integrals_local = 0.d0
|
||
|
|
|
||
|
|
print*, 'Providing the nuclear electron pseudo integrals (local)'
|
||
|
|
|
||
|
|
call wall_time(wall_1)
|
||
|
|
call cpu_time(cpu_1)
|
||
|
|
|
||
|
|
|
||
|
|
thread_num = 0
|
||
|
|
!$OMP PARALLEL &
|
||
|
|
!$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, &
|
||
|
|
!$OMP wall_0,wall_2,thread_num) &
|
||
|
|
!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,&
|
||
|
|
!$OMP ao_pseudo_integrals_local,nucl_num,nucl_charge, &
|
||
|
|
!$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k_transp,pseudo_n_k_transp, pseudo_dz_k_transp,&
|
||
|
|
!$OMP wall_1)
|
||
|
|
|
||
|
|
!$ thread_num = omp_get_thread_num()
|
||
|
|
|
||
|
|
wall_0 = wall_1
|
||
|
|
!$OMP DO SCHEDULE (guided)
|
||
|
|
|
||
|
|
do j = 1, ao_num
|
||
|
|
|
||
|
|
num_A = ao_nucl(j)
|
||
|
|
power_A(1:3)= ao_power(j,1:3)
|
||
|
|
A_center(1:3) = nucl_coord(num_A,1:3)
|
||
|
|
|
||
|
|
do i = 1, ao_num
|
||
|
|
|
||
|
|
num_B = ao_nucl(i)
|
||
|
|
power_B(1:3)= ao_power(i,1:3)
|
||
|
|
B_center(1:3) = nucl_coord(num_B,1:3)
|
||
|
|
|
||
|
|
do l=1,ao_prim_num(j)
|
||
|
|
alpha = ao_expo_ordered_transp(l,j)
|
||
|
|
|
||
|
|
do m=1,ao_prim_num(i)
|
||
|
|
beta = ao_expo_ordered_transp(m,i)
|
||
|
|
double precision :: c
|
||
|
|
c = 0.d0
|
||
|
|
|
||
|
|
if (dabs(ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i))&
|
||
|
|
< thresh) then
|
||
|
|
cycle
|
||
|
|
endif
|
||
|
|
do k = 1, nucl_num
|
||
|
|
double precision :: Z
|
||
|
|
Z = nucl_charge(k)
|
||
|
|
|
||
|
|
C_center(1:3) = nucl_coord(k,1:3)
|
||
|
|
|
||
|
|
c = c + Vloc(pseudo_klocmax, &
|
||
|
|
pseudo_v_k_transp (1,k), &
|
||
|
|
pseudo_n_k_transp (1,k), &
|
||
|
|
pseudo_dz_k_transp(1,k), &
|
||
|
|
A_center,power_A,alpha,B_center,power_B,beta,C_center)
|
||
|
|
|
||
|
|
enddo
|
||
|
|
ao_pseudo_integrals_local(i,j) = ao_pseudo_integrals_local(i,j) +&
|
||
|
|
ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
call wall_time(wall_2)
|
||
|
|
if (thread_num == 0) then
|
||
|
|
if (wall_2 - wall_0 > 1.d0) then
|
||
|
|
wall_0 = wall_2
|
||
|
|
print*, 100.*float(j)/float(ao_num), '% in ', &
|
||
|
|
wall_2-wall_1, 's'
|
||
|
|
endif
|
||
|
|
endif
|
||
|
|
enddo
|
||
|
|
|
||
|
|
!$OMP END DO
|
||
|
|
!$OMP END PARALLEL
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_non_local, (ao_num,ao_num)]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Non-local pseudo-potential
|
||
|
|
END_DOC
|
||
|
|
include 'utils/constants.include.F'
|
||
|
|
double precision :: alpha, beta, gama, delta
|
||
|
|
integer :: num_A,num_B
|
||
|
|
double precision :: A_center(3),B_center(3),C_center(3)
|
||
|
|
integer :: power_A(3),power_B(3)
|
||
|
|
integer :: i,j,k,l,n_pt_in,m
|
||
|
|
double precision :: Vloc, Vpseudo
|
||
|
|
integer :: omp_get_thread_num
|
||
|
|
|
||
|
|
double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0
|
||
|
|
integer :: thread_num
|
||
|
|
|
||
|
|
ao_pseudo_integrals_non_local = 0.d0
|
||
|
|
|
||
|
|
print*, 'Providing the nuclear electron pseudo integrals (non-local)'
|
||
|
|
|
||
|
|
call wall_time(wall_1)
|
||
|
|
call cpu_time(cpu_1)
|
||
|
|
thread_num = 0
|
||
|
|
|
||
|
|
!$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 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_integrals_non_local,nucl_num,nucl_charge,&
|
||
|
|
!$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_n_kl_transp, pseudo_v_kl_transp, pseudo_dz_kl_transp,&
|
||
|
|
!$OMP wall_1)
|
||
|
|
|
||
|
|
!$ thread_num = omp_get_thread_num()
|
||
|
|
|
||
|
|
wall_0 = wall_1
|
||
|
|
!$OMP DO SCHEDULE (guided)
|
||
|
|
!
|
||
|
|
do j = 1, ao_num
|
||
|
|
|
||
|
|
num_A = ao_nucl(j)
|
||
|
|
power_A(1:3)= ao_power(j,1:3)
|
||
|
|
A_center(1:3) = nucl_coord(num_A,1:3)
|
||
|
|
|
||
|
|
do i = 1, ao_num
|
||
|
|
|
||
|
|
num_B = ao_nucl(i)
|
||
|
|
power_B(1:3)= ao_power(i,1:3)
|
||
|
|
B_center(1:3) = nucl_coord(num_B,1:3)
|
||
|
|
|
||
|
|
do l=1,ao_prim_num(j)
|
||
|
|
alpha = ao_expo_ordered_transp(l,j)
|
||
|
|
|
||
|
|
do m=1,ao_prim_num(i)
|
||
|
|
beta = ao_expo_ordered_transp(m,i)
|
||
|
|
double precision :: c
|
||
|
|
c = 0.d0
|
||
|
|
|
||
|
|
if (dabs(ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i))&
|
||
|
|
< thresh) then
|
||
|
|
cycle
|
||
|
|
endif
|
||
|
|
|
||
|
|
do k = 1, nucl_num
|
||
|
|
double precision :: Z
|
||
|
|
Z = nucl_charge(k)
|
||
|
|
|
||
|
|
C_center(1:3) = nucl_coord(k,1:3)
|
||
|
|
|
||
|
|
c = c + Vpseudo(pseudo_lmax,pseudo_kmax, &
|
||
|
|
pseudo_v_kl_transp(1,0,k), &
|
||
|
|
pseudo_n_kl_transp(1,0,k), &
|
||
|
|
pseudo_dz_kl_transp(1,0,k), &
|
||
|
|
A_center,power_A,alpha,B_center,power_B,beta,C_center)
|
||
|
|
enddo
|
||
|
|
ao_pseudo_integrals_non_local(i,j) = ao_pseudo_integrals_non_local(i,j) +&
|
||
|
|
ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
call wall_time(wall_2)
|
||
|
|
if (thread_num == 0) then
|
||
|
|
if (wall_2 - wall_0 > 1.d0) then
|
||
|
|
wall_0 = wall_2
|
||
|
|
print*, 100.*float(j)/float(ao_num), '% in ', &
|
||
|
|
wall_2-wall_1, 's'
|
||
|
|
endif
|
||
|
|
endif
|
||
|
|
enddo
|
||
|
|
|
||
|
|
!$OMP END DO
|
||
|
|
|
||
|
|
!$OMP END PARALLEL
|
||
|
|
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, pseudo_v_k_transp, (pseudo_klocmax,nucl_num) ]
|
||
|
|
&BEGIN_PROVIDER [ integer , pseudo_n_k_transp, (pseudo_klocmax,nucl_num) ]
|
||
|
|
&BEGIN_PROVIDER [ double precision, pseudo_dz_k_transp, (pseudo_klocmax,nucl_num)]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Transposed arrays for pseudopotentials
|
||
|
|
END_DOC
|
||
|
|
|
||
|
|
integer :: i,j
|
||
|
|
do j=1,nucl_num
|
||
|
|
do i=1,pseudo_klocmax
|
||
|
|
pseudo_v_k_transp (i,j) = pseudo_v_k (j,i)
|
||
|
|
pseudo_n_k_transp (i,j) = pseudo_n_k (j,i)
|
||
|
|
pseudo_dz_k_transp(i,j) = pseudo_dz_k(j,i)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, pseudo_v_kl_transp, (pseudo_kmax,0:pseudo_lmax,nucl_num) ]
|
||
|
|
&BEGIN_PROVIDER [ integer , pseudo_n_kl_transp, (pseudo_kmax,0:pseudo_lmax,nucl_num) ]
|
||
|
|
&BEGIN_PROVIDER [ double precision, pseudo_dz_kl_transp, (pseudo_kmax,0:pseudo_lmax,nucl_num)]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Transposed arrays for pseudopotentials
|
||
|
|
END_DOC
|
||
|
|
|
||
|
|
integer :: i,j,l
|
||
|
|
do j=1,nucl_num
|
||
|
|
do l=0,pseudo_lmax
|
||
|
|
do i=1,pseudo_kmax
|
||
|
|
pseudo_v_kl_transp (i,l,j) = pseudo_v_kl (j,i,l)
|
||
|
|
pseudo_n_kl_transp (i,l,j) = pseudo_n_kl (j,i,l)
|
||
|
|
pseudo_dz_kl_transp(i,l,j) = pseudo_dz_kl(j,i,l)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
END_PROVIDER
|
||
|
|
|