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Abdallah Ammar 2024-06-26 15:31:44 +02:00
parent 646607ada4
commit 1d0bac25d0
5 changed files with 401 additions and 261 deletions
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295
plugins/local/tc_int/compute_tc_int.irp.f Normal file
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! ---
subroutine provide_int2_grad1_u12_ao()
BEGIN_DOC
!
! int2_grad1_u12_ao(i,j,ipoint,1) = \int dr2 [\grad1 u(r1,r2)]_x1 \chi_i(r2) \chi_j(r2)
! int2_grad1_u12_ao(i,j,ipoint,2) = \int dr2 [\grad1 u(r1,r2)]_y1 \chi_i(r2) \chi_j(r2)
! int2_grad1_u12_ao(i,j,ipoint,3) = \int dr2 [\grad1 u(r1,r2)]_z1 \chi_i(r2) \chi_j(r2)
! int2_grad1_u12_ao(i,j,ipoint,4) = \int dr2 [-(1/2) [\grad1 u(r1,r2)]^2] \chi_i(r2) \chi_j(r2)
!
!
! tc_int_2e_ao(k,i,l,j) = (ki|V^TC(r_12)|lj)
! = <lk| V^TC(r_12) |ji> where V^TC(r_12) is the total TC operator
! = tc_grad_and_lapl_ao(k,i,l,j) + tc_grad_square_ao(k,i,l,j) + ao_two_e_coul(k,i,l,j)
! where:
!
! tc_grad_and_lapl_ao(k,i,l,j) = < k l | -1/2 \Delta_1 u(r1,r2) - \grad_1 u(r1,r2) . \grad_1 | ij >
! = -1/2 \int dr1 (phi_k(r1) \grad_r1 phi_i(r1) - phi_i(r1) \grad_r1 phi_k(r1)) . \int dr2 \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2)
! = 1/2 \int dr1 (phi_k(r1) \grad_r1 phi_i(r1) - phi_i(r1) \grad_r1 phi_k(r1)) . \int dr2 (-1) \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2)
!
! tc_grad_square_ao(k,i,l,j) = -1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_2 u(r1,r2)|^2 | ij>
!
! ao_two_e_coul(k,i,l,j) = < l k | 1/r12 | j i > = ( k i | 1/r12 | l j )
!
END_DOC
implicit none
integer :: i, j, k, l, m, ipoint, jpoint
integer :: n_blocks, n_rest, n_pass
integer :: i_blocks, i_rest, i_pass, ii
double precision :: mem, n_double
double precision :: weight1, ao_k_r, ao_i_r
double precision :: der_envsq_x, der_envsq_y, der_envsq_z, lap_envsq
double precision :: time0, time1, time2, tc1, tc2, tc
double precision, allocatable :: int2_grad1_u12_ao(:,:,:,:), tc_int_2e_ao(:,:,:,:)
double precision, allocatable :: tmp(:,:,:), c_mat(:,:,:), tmp_grad1_u12(:,:,:)
double precision, external :: get_ao_two_e_integral
PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra
PROVIDE final_weight_at_r_vector aos_grad_in_r_array_transp_bis final_weight_at_r_vector aos_in_r_array_transp
print*, ' start provide_int2_grad1_u12_ao ...'
call wall_time(time0)
call total_memory(mem)
mem = max(1.d0, qp_max_mem - mem)
n_double = mem * 1.d8
n_blocks = int(min(n_double / (n_points_extra_final_grid * 4.d0), 1.d0*n_points_final_grid))
n_rest = int(mod(n_points_final_grid, n_blocks))
n_pass = int((n_points_final_grid - n_rest) / n_blocks)
call write_int(6, n_pass, 'Number of passes')
call write_int(6, n_blocks, 'Size of the blocks')
call write_int(6, n_rest, 'Size of the last block')
! ---
! ---
! ---
allocate(int2_grad1_u12_ao(ao_num,ao_num,n_points_final_grid,4))
allocate(tmp(n_points_extra_final_grid,ao_num,ao_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (j, i, jpoint) &
!$OMP SHARED (tmp, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp)
!$OMP DO SCHEDULE (static)
do j = 1, ao_num
do i = 1, ao_num
do jpoint = 1, n_points_extra_final_grid
tmp(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
allocate(tmp_grad1_u12(n_points_extra_final_grid,n_blocks,4))
tc = 0.d0
do i_pass = 1, n_pass
ii = (i_pass-1)*n_blocks + 1
call wall_time(tc1)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i_blocks, ipoint) &
!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, final_grid_points, tmp_grad1_u12)
!$OMP DO
do i_blocks = 1, n_blocks
ipoint = ii - 1 + i_blocks ! r1
call get_grad1_u12_for_tc(ipoint, n_points_extra_final_grid, tmp_grad1_u12(1,i_blocks,1), tmp_grad1_u12(1,i_blocks,2), tmp_grad1_u12(1,i_blocks,3), tmp_grad1_u12(1,i_blocks,4))
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(tc2)
tc = tc + tc2 - tc1
do m = 1, 4
call dgemm( "T", "N", ao_num*ao_num, n_blocks, n_points_extra_final_grid, 1.d0 &
, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12(1,1,m), n_points_extra_final_grid &
, 0.d0, int2_grad1_u12_ao(1,1,ii,m), ao_num*ao_num)
enddo
enddo
deallocate(tmp_grad1_u12)
if(n_rest .gt. 0) then
allocate(tmp_grad1_u12(n_points_extra_final_grid,n_rest,4))
ii = n_pass*n_blocks + 1
call wall_time(tc1)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i_rest, ipoint) &
!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, final_grid_points, tmp_grad1_u12)
!$OMP DO
do i_rest = 1, n_rest
ipoint = ii - 1 + i_rest ! r1
call get_grad1_u12_for_tc(ipoint, n_points_extra_final_grid, tmp_grad1_u12(1,i_rest,1), tmp_grad1_u12(1,i_rest,2), tmp_grad1_u12(1,i_rest,3), tmp_grad1_u12(1,i_rest,4))
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(tc2)
tc = tc + tc2 - tc1
do m = 1, 4
call dgemm( "T", "N", ao_num*ao_num, n_rest, n_points_extra_final_grid, 1.d0 &
, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12(1,1,m), n_points_extra_final_grid &
, 0.d0, int2_grad1_u12_ao(1,1,ii,m), ao_num*ao_num)
enddo
deallocate(tmp_grad1_u12)
endif
deallocate(tmp)
call wall_time(time1)
print*, ' wall time for int2_grad1_u12_ao (min) = ', (time1-time0) / 60.d0
print*, ' wall time Jastrow derivatives (min) = ', tc / 60.d0
call print_memory_usage()
! ---
! ---
! ---
allocate(tc_int_2e_ao(ao_num,ao_num,ao_num,ao_num))
call wall_time(time1)
allocate(c_mat(n_points_final_grid,ao_num,ao_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint) &
!$OMP SHARED (aos_in_r_array_transp, c_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
c_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, int2_grad1_u12_ao(1,1,1,4), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
, 0.d0, tc_int_2e_ao(1,1,1,1), ao_num*ao_num)
deallocate(c_mat)
call wall_time(time2)
print*, ' wall time of Hermitian part of tc_int_2e_ao (min) ', (time2 - time1) / 60.d0
call print_memory_usage()
! ---
call wall_time(time1)
allocate(c_mat(n_points_final_grid,ao_num,ao_num))
do m = 1, 3
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, c_mat, &
!$OMP ao_num, n_points_final_grid, final_weight_at_r_vector, m)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
ao_i_r = aos_in_r_array_transp(ipoint,i)
ao_k_r = aos_in_r_array_transp(ipoint,k)
c_mat(ipoint,k,i) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,m) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,m))
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, -1.d0 &
, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
, 1.d0, tc_int_2e_ao(1,1,1,1), ao_num*ao_num)
enddo
deallocate(c_mat)
call wall_time(time2)
print*, ' wall time of non-Hermitian part of tc_int_2e_ao (min) ', (time2 - time1) / 60.d0
call print_memory_usage()
! ---
call wall_time(time1)
call sum_A_At(tc_int_2e_ao(1,1,1,1), ao_num*ao_num)
call wall_time(time2)
print*, ' lower- and upper-triangle of tc_int_2e_ao (min) ', (time2 - time1) / 60.d0
call print_memory_usage()
! ---
call wall_time(time1)
PROVIDE ao_integrals_map
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(ao_num, tc_int_2e_ao, ao_integrals_map) &
!$OMP PRIVATE(i, j, k, l)
!$OMP DO COLLAPSE(3)
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
! < 1:i, 2:j | 1:k, 2:l >
tc_int_2e_ao(k,i,l,j) = tc_int_2e_ao(k,i,l,j) + get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(time2)
print*, ' wall time of Coulomb part of tc_int_2e_ao (min) ', (time2 - time1) / 60.d0
call print_memory_usage()
! ---
print*, ' Writing int2_grad1_u12_ao in ', trim(ezfio_filename) // '/work/int2_grad1_u12_ao'
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="write")
call ezfio_set_work_empty(.False.)
write(11) int2_grad1_u12_ao(:,:,:,1:3)
close(11)
print*, ' Saving tc_int_2e_ao in ', trim(ezfio_filename) // '/work/ao_two_e_tc_tot'
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/ao_two_e_tc_tot', action="write")
call ezfio_set_work_empty(.False.)
do i = 1, ao_num
write(11) tc_int_2e_ao(:,:,:,i)
enddo
close(11)
! ----
deallocate(int2_grad1_u12_ao)
deallocate(tc_int_2e_ao)
call wall_time(time2)
print*, ' wall time for tc_int_2e_ao (min) = ', (time2-time1) / 60.d0
call print_memory_usage()
! ---
call wall_time(time1)
print*, ' wall time for TC-integrals (min) = ', (time1-time0) / 60.d0
return
end
! ---

134
plugins/local/tc_int/int2_grad1_u12.irp.f
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! ---
subroutine provide_int2_grad1_u12_ao()
implicit none
integer :: ipoint, i, j, m, jpoint
integer :: n_blocks, n_rest, n_pass
integer :: i_blocks, i_rest, i_pass, ii
double precision :: time0, time1
double precision :: mem, n_double
double precision, allocatable :: tmp(:,:,:)
double precision, allocatable :: tmp_grad1_u12(:,:,:)
double precision, allocatable :: int2_grad1_u12_ao(:,:,:,:)
PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra
print*, ' start provide_int2_grad1_u12_ao ...'
call wall_time(time0)
! int2_grad1_u12_ao(i,j,ipoint,1) = \int dr2 [\grad1 u(r1,r2)]_x1 \chi_i(r2) \chi_j(r2)
! int2_grad1_u12_ao(i,j,ipoint,2) = \int dr2 [\grad1 u(r1,r2)]_y1 \chi_i(r2) \chi_j(r2)
! int2_grad1_u12_ao(i,j,ipoint,3) = \int dr2 [\grad1 u(r1,r2)]_z1 \chi_i(r2) \chi_j(r2)
! int2_grad1_u12_ao(i,j,ipoint,4) = -(1/2) \int dr2 [\grad1 u(r1,r2)]^2 \chi_i(r2) \chi_j(r2)
allocate(int2_grad1_u12_ao(ao_num,ao_num,n_points_final_grid,4))
call total_memory(mem)
mem = max(1.d0, qp_max_mem - mem)
n_double = mem * 1.d8
n_blocks = int(min(n_double / (n_points_extra_final_grid * 4.d0), 1.d0*n_points_final_grid))
n_rest = int(mod(n_points_final_grid, n_blocks))
n_pass = int((n_points_final_grid - n_rest) / n_blocks)
call write_int(6, n_pass, 'Number of passes')
call write_int(6, n_blocks, 'Size of the blocks')
call write_int(6, n_rest, 'Size of the last block')
allocate(tmp(n_points_extra_final_grid,ao_num,ao_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (j, i, jpoint) &
!$OMP SHARED (tmp, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp)
!$OMP DO SCHEDULE (static)
do j = 1, ao_num
do i = 1, ao_num
do jpoint = 1, n_points_extra_final_grid
tmp(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
allocate(tmp_grad1_u12(n_points_extra_final_grid,n_blocks,4))
do i_pass = 1, n_pass
ii = (i_pass-1)*n_blocks + 1
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i_blocks, ipoint) &
!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, final_grid_points, tmp_grad1_u12)
!$OMP DO
do i_blocks = 1, n_blocks
ipoint = ii - 1 + i_blocks ! r1
call get_grad1_u12_for_tc(ipoint, n_points_extra_final_grid, tmp_grad1_u12(1,i_blocks,1), tmp_grad1_u12(1,i_blocks,2), tmp_grad1_u12(1,i_blocks,3), tmp_grad1_u12(1,i_blocks,4))
enddo
!$OMP END DO
!$OMP END PARALLEL
do m = 1, 4
call dgemm( "T", "N", ao_num*ao_num, n_blocks, n_points_extra_final_grid, 1.d0 &
, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12(1,1,m), n_points_extra_final_grid &
, 0.d0, int2_grad1_u12_ao(1,1,ii,m), ao_num*ao_num)
enddo
enddo
deallocate(tmp_grad1_u12)
if(n_rest .gt. 0) then
allocate(tmp_grad1_u12(n_points_extra_final_grid,n_rest,4))
ii = n_pass*n_blocks + 1
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i_rest, ipoint) &
!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, final_grid_points, tmp_grad1_u12)
!$OMP DO
do i_rest = 1, n_rest
ipoint = ii - 1 + i_rest ! r1
call get_grad1_u12_for_tc(ipoint, n_points_extra_final_grid, tmp_grad1_u12(1,i_rest,1), tmp_grad1_u12(1,i_rest,2), tmp_grad1_u12(1,i_rest,3), tmp_grad1_u12(1,i_rest,4))
enddo
!$OMP END DO
!$OMP END PARALLEL
do m = 1, 4
call dgemm( "T", "N", ao_num*ao_num, n_rest, n_points_extra_final_grid, 1.d0 &
, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12(1,1,m), n_points_extra_final_grid &
, 0.d0, int2_grad1_u12_ao(1,1,ii,m), ao_num*ao_num)
enddo
deallocate(tmp_grad1_u12)
endif
deallocate(tmp)
! ---
print*, ' Writing int2_grad1_u12_ao in ', trim(ezfio_filename) // '/work/int2_grad1_u12_ao'
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="write")
call ezfio_set_work_empty(.False.)
write(11) int2_grad1_u12_ao(:,:,:,1:3)
close(11)
deallocate(int2_grad1_u12_ao)
call wall_time(time1)
print*, ' wall time for provide_int2_grad1_u12_ao (min) = ', (time1-time0) / 60.d0
call print_memory_usage()
end
! ---

102
plugins/local/tc_int/jast_grad_2e.irp.f
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@ -1,102 +0,0 @@
! ---
subroutine get_grad1_u12_r1_2e(r1, n_grid2, gradx, grady, gradz)
BEGIN_DOC
!
! d/dx1 j_2e(1,2)
! d/dy1 j_2e(1,2)
! d/dz1 j_2e(1,2)
!
END_DOC
include 'constants.include.F'
implicit none
integer , intent(in) :: n_grid2
double precision, intent(in) :: r1(3)
double precision, intent(out) :: gradx(n_grid2)
double precision, intent(out) :: grady(n_grid2)
double precision, intent(out) :: gradz(n_grid2)
integer :: jpoint
integer :: i_nucl, p, mpA, npA, opA
integer :: powmax1, powmax, powmax2
double precision :: r2(3)
double precision :: tmp, tmp1, tmp2
double precision :: rn(3), f1A, grad1_f1A(3), f2A, grad2_f2A(3), g12, grad1_g12(3)
double precision, allocatable :: f1A_power(:), f2A_power(:), double_p(:), g12_power(:)
powmax1 = max(maxval(jBH_m), maxval(jBH_n))
powmax2 = maxval(jBH_o)
powmax = max(powmax1, powmax2)
allocate(f1A_power(-1:powmax), f2A_power(-1:powmax), g12_power(-1:powmax), double_p(0:powmax))
do p = 0, powmax
double_p(p) = dble(p)
enddo
f1A_power(-1) = 0.d0
f2A_power(-1) = 0.d0
g12_power(-1) = 0.d0
f1A_power(0) = 1.d0
f2A_power(0) = 1.d0
g12_power(0) = 1.d0
do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint)
r2(3) = final_grid_points_extra(3,jpoint)
gradx(jpoint) = 0.d0
grady(jpoint) = 0.d0
gradz(jpoint) = 0.d0
do i_nucl = 1, nucl_num
rn(1) = nucl_coord(i_nucl,1)
rn(2) = nucl_coord(i_nucl,2)
rn(3) = nucl_coord(i_nucl,3)
call jBH_elem_fct_grad(jBH_en(i_nucl), r1, rn, f1A, grad1_f1A)
call jBH_elem_fct_grad(jBH_en(i_nucl), r2, rn, f2A, grad2_f2A)
call jBH_elem_fct_grad(jBH_ee(i_nucl), r1, r2, g12, grad1_g12)
! Compute powers of f1A and f2A
do p = 1, powmax1
f1A_power(p) = f1A_power(p-1) * f1A
f2A_power(p) = f2A_power(p-1) * f2A
enddo
do p = 1, powmax2
g12_power(p) = g12_power(p-1) * g12
enddo
do p = 1, jBH_size
mpA = jBH_m(p,i_nucl)
npA = jBH_n(p,i_nucl)
opA = jBH_o(p,i_nucl)
tmp = jBH_c(p,i_nucl)
if(mpA .eq. npA) then
tmp = tmp * 0.5d0
endif
tmp1 = double_p(mpA) * f1A_power(mpA-1) * f2A_power(npA) + double_p(npA) * f1A_power(npA-1) * f2A_power(mpA)
tmp1 = tmp1 * g12_power(opA) * tmp
tmp2 = double_p(opA) * g12_power(opA-1) * (f1A_power(mpA) * f2A_power(npA) + f1A_power(npA) * f2A_power(mpA)) * tmp
gradx(jpoint) = gradx(jpoint) + tmp1 * grad1_f1A(1) + tmp2 * grad1_g12(1)
grady(jpoint) = grady(jpoint) + tmp1 * grad1_f1A(2) + tmp2 * grad1_g12(2)
gradz(jpoint) = gradz(jpoint) + tmp1 * grad1_f1A(3) + tmp2 * grad1_g12(3)
enddo ! p
enddo ! i_nucl
enddo ! jpoint
return
end
! ---

113
plugins/local/tc_int/jast_grad_full.irp.f
View File

@ -16,31 +16,26 @@ subroutine get_grad1_u12_for_tc(ipoint, n_grid2, resx, resy, resz, res)
!
END_DOC
include 'constants.include.F'
implicit none
integer, intent(in) :: ipoint, n_grid2
double precision, intent(out) :: resx(n_grid2), resy(n_grid2), resz(n_grid2), res(n_grid2)
integer :: jpoint
double precision :: env_r1, tmp
double precision :: grad1_env(3), r1(3)
double precision, allocatable :: env_r2(:)
double precision, allocatable :: u2b_r12(:), gradx1_u2b(:), grady1_u2b(:), gradz1_u2b(:)
double precision, allocatable :: u2b_mu(:), gradx1_mu(:), grady1_mu(:), gradz1_mu(:)
double precision, allocatable :: u2b_nu(:), gradx1_nu(:), grady1_nu(:), gradz1_nu(:)
double precision, external :: env_nucl
integer :: jpoint, i_nucl, p, mpA, npA, opA, pp
integer :: powmax1, powmax, powmax2
double precision :: r1(3), r2(3)
double precision :: tmp, tmp1, tmp2, tmp11, tmp22
double precision :: rn(3), f1A, grad1_f1A(3), f2A, grad2_f2A(3), g12, grad1_g12(3)
double precision, allocatable :: f1A_power(:), f2A_power(:), double_p(:), g12_power(:)
r1(1) = final_grid_points(1,ipoint)
r1(2) = final_grid_points(2,ipoint)
r1(3) = final_grid_points(3,ipoint)
call grad1_j12_r1_seq(r1, n_grid2, resx, resy, resz)
! j2e_type .eq. "Boys_Handy"
! env_type .eq. "None"
! j1e_type .eq "None"
call get_grad1_u12_r1_2e(r1, n_grid2, resx(1), resy(1), resz(1))
do jpoint = 1, n_points_extra_final_grid
do jpoint = 1, n_grid2 ! r2
res(jpoint) = -0.5d0 * (resx(jpoint) * resx(jpoint) + resy(jpoint) * resy(jpoint) + resz(jpoint) * resz(jpoint))
enddo
@ -49,3 +44,91 @@ end
! ---
subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
include 'constants.include.F'
implicit none
integer , intent(in) :: n_grid2
double precision, intent(in) :: r1(3)
double precision, intent(out) :: gradx(n_grid2)
double precision, intent(out) :: grady(n_grid2)
double precision, intent(out) :: gradz(n_grid2)
integer :: jpoint, i_nucl, p, mpA, npA, opA
double precision :: r2(3)
double precision :: dx, dy, dz, r12, tmp
double precision :: rn(3), f1A, grad1_f1A(3), f2A, grad2_f2A(3), g12, grad1_g12(3)
double precision :: tmp1, tmp2
integer :: powmax1, powmax, powmax2
double precision, allocatable :: f1A_power(:), f2A_power(:), double_p(:), g12_power(:)
powmax1 = max(maxval(jBH_m), maxval(jBH_n))
powmax2 = maxval(jBH_o)
powmax = max(powmax1, powmax2)
allocate(f1A_power(-1:powmax), f2A_power(-1:powmax), g12_power(-1:powmax), double_p(0:powmax))
do p = 0, powmax
double_p(p) = dble(p)
enddo
f1A_power(-1) = 0.d0
f2A_power(-1) = 0.d0
g12_power(-1) = 0.d0
f1A_power(0) = 1.d0
f2A_power(0) = 1.d0
g12_power(0) = 1.d0
do jpoint = 1, n_grid2 ! r2
r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint)
r2(3) = final_grid_points_extra(3,jpoint)
gradx(jpoint) = 0.d0
grady(jpoint) = 0.d0
gradz(jpoint) = 0.d0
do i_nucl = 1, nucl_num
rn(1) = nucl_coord(i_nucl,1)
rn(2) = nucl_coord(i_nucl,2)
rn(3) = nucl_coord(i_nucl,3)
call jBH_elem_fct_grad(jBH_en(i_nucl), r1, rn, f1A, grad1_f1A)
call jBH_elem_fct_grad(jBH_en(i_nucl), r2, rn, f2A, grad2_f2A)
call jBH_elem_fct_grad(jBH_ee(i_nucl), r1, r2, g12, grad1_g12)
! Compute powers of f1A and f2A
do p = 1, powmax1
f1A_power(p) = f1A_power(p-1) * f1A
f2A_power(p) = f2A_power(p-1) * f2A
enddo
do p = 1, powmax2
g12_power(p) = g12_power(p-1) * g12
enddo
do p = 1, jBH_size
mpA = jBH_m(p,i_nucl)
npA = jBH_n(p,i_nucl)
opA = jBH_o(p,i_nucl)
tmp = jBH_c(p,i_nucl)
if(mpA .eq. npA) then
tmp = tmp * 0.5d0
endif
tmp1 = double_p(mpA) * f1A_power(mpA-1) * f2A_power(npA) + double_p(npA) * f1A_power(npA-1) * f2A_power(mpA)
tmp1 = tmp1 * g12_power(opA) * tmp
tmp2 = double_p(opA) * g12_power(opA-1) * (f1A_power(mpA) * f2A_power(npA) + f1A_power(npA) * f2A_power(mpA)) * tmp
gradx(jpoint) = gradx(jpoint) + tmp1 * grad1_f1A(1) + tmp2 * grad1_g12(1)
grady(jpoint) = grady(jpoint) + tmp1 * grad1_f1A(2) + tmp2 * grad1_g12(2)
gradz(jpoint) = gradz(jpoint) + tmp1 * grad1_f1A(3) + tmp2 * grad1_g12(3)
enddo ! p
enddo ! i_nucl
enddo ! jpoint
return
end

18
plugins/local/tc_int/write_tc_int.irp.f
View File

@ -14,19 +14,17 @@ program write_tc_int
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
my_extra_grid_becke = .True.
PROVIDE tc_grid2_a tc_grid2_r
my_n_pt_r_extra_grid = tc_grid2_r
my_n_pt_a_extra_grid = tc_grid2_a
touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
call write_int(6, my_n_pt_r_grid, 'radial external grid over')
call write_int(6, my_n_pt_a_grid, 'angular external grid over')
if(tc_integ_type .eq. "numeric") then
my_extra_grid_becke = .True.
PROVIDE tc_grid2_a tc_grid2_r
my_n_pt_r_extra_grid = tc_grid2_r
my_n_pt_a_extra_grid = tc_grid2_a
touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
call write_int(6, my_n_pt_r_extra_grid, 'radial internal grid over')
call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over')
endif
call write_int(6, my_n_pt_r_extra_grid, 'radial internal grid over')
call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over')
call main()