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Transposed arrays for pseudos

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This commit is contained in:
Anthony Scemama 2015-12-02 00:32:04 +01:00
parent 408862dc1b
commit 3a4b41257f
2 changed files with 76 additions and 60 deletions
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56
src/Integrals_Monoelec/pot_ao_ints.irp.f
View File

@ -26,7 +26,7 @@
n_pt_in = n_pt_max_integrals
!$OMP DO SCHEDULE (guided)
!$OMP DO SCHEDULE (dynamic)
do j = 1, ao_num
num_A = ao_nucl(j)
@ -81,23 +81,17 @@
integer :: power_A(3),power_B(3)
integer :: i,j,k,l,n_pt_in,m
double precision ::overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
! Important for OpenMP
ao_nucl_elec_integral_per_atom = 0.d0
do k = 1, nucl_num
C_center(1) = nucl_coord(k,1)
C_center(2) = nucl_coord(k,2)
C_center(3) = nucl_coord(k,3)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,l,m,alpha,beta,A_center,B_center,power_A,power_B, &
!$OMP num_A,num_B,c,n_pt_in) &
!$OMP SHARED (k,ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, &
!$OMP n_pt_max_integrals,ao_nucl_elec_integral_per_atom,nucl_num,C_center)
!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,power_A,power_B, &
!$OMP num_A,num_B,c,n_pt_in,C_center) &
!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, &
!$OMP n_pt_max_integrals,ao_nucl_elec_integral_per_atom,nucl_num)
n_pt_in = n_pt_max_integrals
!$OMP DO SCHEDULE (guided)
!$OMP DO SCHEDULE (dynamic)
double precision :: c
do j = 1, ao_num
@ -108,29 +102,33 @@
A_center(1) = nucl_coord(num_A,1)
A_center(2) = nucl_coord(num_A,2)
A_center(3) = nucl_coord(num_A,3)
do i = 1, ao_num
power_B(1)= ao_power(i,1)
power_B(2)= ao_power(i,2)
power_B(3)= ao_power(i,3)
num_B = ao_nucl(i)
B_center(1) = nucl_coord(num_B,1)
B_center(2) = nucl_coord(num_B,2)
B_center(3) = nucl_coord(num_B,3)
c = 0.d0
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)
c = c + NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in) &
* ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)
do k = 1, nucl_num
C_center(1) = nucl_coord(k,1)
C_center(2) = nucl_coord(k,2)
C_center(3) = nucl_coord(k,3)
do i = 1, ao_num
power_B(1)= ao_power(i,1)
power_B(2)= ao_power(i,2)
power_B(3)= ao_power(i,3)
num_B = ao_nucl(i)
B_center(1) = nucl_coord(num_B,1)
B_center(2) = nucl_coord(num_B,2)
B_center(3) = nucl_coord(num_B,3)
c = 0.d0
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)
c = c + NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in) &
* ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)
enddo
enddo
ao_nucl_elec_integral_per_atom(i,j,k) = -c
enddo
ao_nucl_elec_integral_per_atom(i,j,k) = -c
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
enddo
END_PROVIDER

80
src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f
View File

@ -28,12 +28,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
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 (local)'
call wall_time(wall_1)
@ -44,11 +38,10 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
!$OMP DEFAULT (NONE) &
!$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,&
!$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k_transp,pseudo_n_k_transp, pseudo_dz_k_transp,&
!$OMP wall_1)
!$ thread_num = omp_get_thread_num()
@ -84,11 +77,10 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
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,&
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
@ -112,8 +104,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
!$OMP END PARALLEL
deallocate(n_k_dump,v_k_dump, dz_k_dump)
END_PROVIDER
@ -135,12 +125,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
ao_pseudo_integral_non_local = 0.d0
!! Dump array
integer, allocatable :: n_kl_dump(:,:)
double precision, allocatable :: v_kl_dump(:,:), dz_kl_dump(:,:)
allocate(n_kl_dump(pseudo_kmax,0:pseudo_lmax), v_kl_dump(pseudo_kmax,0:pseudo_lmax), dz_kl_dump(pseudo_kmax,0:pseudo_lmax))
print*, 'Providing the nuclear electron pseudo integrals (non-local)'
call wall_time(wall_1)
@ -150,14 +134,14 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
!$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 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()
!$OMP DO SCHEDULE (guided)
do j = 1, ao_num
@ -191,12 +175,11 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
C_center(1:3) = nucl_coord(k,1:3)
n_kl_dump = pseudo_n_kl(k,1:pseudo_kmax,0:pseudo_lmax)
v_kl_dump = pseudo_v_kl(k,1:pseudo_kmax,0:pseudo_lmax)
dz_kl_dump = pseudo_dz_kl(k,1:pseudo_kmax,0:pseudo_lmax)
c = c + Vpseudo(pseudo_lmax,pseudo_kmax,v_kl_dump,n_kl_dump,dz_kl_dump,A_center,power_A,alpha,B_center,power_B,beta,C_center)
c = c + Vpseudo(pseudo_lmax,pseudo_kmax, &
pseudo_v_kl_transp(1,0,k), &
pseudo_n_kl_transp(1,0,k), &
pseudo_dz_kl_transp(1,0,k), &
A_center,power_A,alpha,B_center,power_B,beta,C_center)
enddo
ao_pseudo_integral_non_local(i,j) = ao_pseudo_integral_non_local(i,j) +&
ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c
@ -215,13 +198,48 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
enddo
!$OMP END DO
!$OMP END PARALLEL
deallocate(n_kl_dump,v_kl_dump, dz_kl_dump)
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