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j1e + j2e added properly

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This commit is contained in:
Abdallah Ammar 2024-01-17 11:10:28 +01:00
parent bab59335f3
commit 35a773ef7e
6 changed files with 231 additions and 408 deletions
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5
plugins/local/non_h_ints_mu/jast_1e.irp.f
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@ -129,8 +129,7 @@ END_PROVIDER
elseif(j1e_type .eq. "Charge_Harmonizer") then
! The - sign is in the integral over r2
! [(N-1)/2N] x \sum_{\mu,\nu} P_{\mu,\nu} \int dr2 [-1 * \grad_r1 J(r1,r2)] \phi_\mu(r2) \phi_nu(r2)
! -[(N-1)/2N] x \sum_{\mu,\nu} P_{\mu,\nu} \int dr2 [\grad_r1 J_2e(r1,r2)] \phi_\mu(r2) \phi_nu(r2)
PROVIDE elec_alpha_num elec_beta_num elec_num
PROVIDE mo_coef
@ -151,7 +150,7 @@ END_PROVIDER
endif
Pt = Pa + Pb
g = 0.5d0 * (dble(elec_num) - 1.d0) / dble(elec_num)
g = -0.5d0 * (dble(elec_num) - 1.d0) / dble(elec_num)
call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2e_ao(1,1,1,1), ao_num*ao_num, Pt, 1, 0.d0, j1e_gradx, 1)
call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2e_ao(1,1,1,2), ao_num*ao_num, Pt, 1, 0.d0, j1e_grady, 1)

201
plugins/local/non_h_ints_mu/jast_1e_utils.irp.f
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@ -1,207 +1,6 @@
! ---
BEGIN_PROVIDER [double precision, int2_u2e_ao, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! int2_u2e_ao(i,j,ipoint,:) = \int dr2 J_2e(r1,r2) \phi_i(r2) \phi_j(r2)
!
! where r1 = r(ipoint)
!
END_DOC
implicit none
integer :: ipoint, i, j, jpoint
double precision :: time0, time1
double precision :: x, y, z, r2
double precision :: dx, dy, dz
double precision :: tmp_ct
double precision :: tmp0, tmp1, tmp2, tmp3
PROVIDE j2e_type
PROVIDE Env_type
call wall_time(time0)
print*, ' providing int2_u2e_ao ...'
if(tc_integ_type .eq. "semi-analytic") then
if( (j2e_type .eq. "Mu") .and. &
( (env_type .eq. "None") .or. (env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss") ) ) then
PROVIDE mu_erf
PROVIDE env_type env_val
PROVIDE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_long_Du_2
PROVIDE Ir2_Mu_gauss_Du
tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, &
!$OMP tmp0, tmp1, tmp2, tmp3) &
!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
!$OMP tmp_ct, env_val, Ir2_Mu_long_Du_0, &
!$OMP Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y, &
!$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, &
!$OMP Ir2_Mu_long_Du_2, int2_u2e_ao)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
y = final_grid_points(2,ipoint)
z = final_grid_points(3,ipoint)
r2 = x*x + y*y + z*z
dx = x * env_val(ipoint)
dy = y * env_val(ipoint)
dz = z * env_val(ipoint)
tmp0 = 0.5d0 * env_val(ipoint) * r2
tmp1 = 0.5d0 * env_val(ipoint)
tmp3 = tmp_ct * env_val(ipoint)
do j = 1, ao_num
do i = 1, ao_num
tmp2 = tmp1 * Ir2_Mu_long_Du_2(i,j,ipoint) - dx * Ir2_Mu_long_Du_x(i,j,ipoint) - dy * Ir2_Mu_long_Du_y(i,j,ipoint) - dz * Ir2_Mu_long_Du_z(i,j,ipoint)
int2_u2e_ao(i,j,ipoint) = tmp0 * Ir2_Mu_long_Du_0(i,j,ipoint) + tmp2 - tmp3 * Ir2_Mu_gauss_Du(i,j,ipoint)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
else
print *, ' Error in int2_u2e_ao: Unknown Jastrow'
stop
endif ! j2e_type
else
write(*, '(A, A, A)') ' Error: The integration type ', trim(tc_integ_type), ' has not been implemented yet'
stop
endif ! tc_integ_type
call wall_time(time1)
print*, ' wall time for int2_u2e_ao (min) =', (time1-time0)/60.d0
call print_memory_usage()
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, int2_grad1_u2e_ao, (ao_num, ao_num, n_points_final_grid, 3)]
BEGIN_DOC
!
! int2_grad1_u2e_ao(i,j,ipoint,:) = \int dr2 [-1 * \grad_r1 J_2e(r1,r2)] \phi_i(r2) \phi_j(r2)
!
! where r1 = r(ipoint)
!
END_DOC
implicit none
integer :: ipoint, i, j, m, jpoint
double precision :: time0, time1
double precision :: x, y, z, r2
double precision :: dx, dy, dz
double precision :: tmp_ct
double precision :: tmp0, tmp1, tmp2
double precision :: tmp0_x, tmp0_y, tmp0_z
double precision :: tmp1_x, tmp1_y, tmp1_z
PROVIDE j2e_type
PROVIDE Env_type
call wall_time(time0)
print*, ' providing int2_grad1_u2e_ao ...'
if(tc_integ_type .eq. "semi-analytic") then
if( (j2e_type .eq. "Mu") .and. &
( (env_type .eq. "None") .or. (env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss") ) ) then
PROVIDE mu_erf
PROVIDE env_type env_val env_grad
PROVIDE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_long_Du_2
PROVIDE Ir2_Mu_gauss_Du
tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, tmp1, tmp2, &
!$OMP tmp0_x, tmp0_y, tmp0_z, tmp1_x, tmp1_y, tmp1_z) &
!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
!$OMP tmp_ct, env_val, env_grad, Ir2_Mu_long_Du_0, &
!$OMP Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y, &
!$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, &
!$OMP Ir2_Mu_long_Du_2, int2_grad1_u2e_ao)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
y = final_grid_points(2,ipoint)
z = final_grid_points(3,ipoint)
r2 = x*x + y*y + z*z
dx = env_grad(1,ipoint)
dy = env_grad(2,ipoint)
dz = env_grad(3,ipoint)
tmp0_x = 0.5d0 * (env_val(ipoint) * x + r2 * dx)
tmp0_y = 0.5d0 * (env_val(ipoint) * y + r2 * dy)
tmp0_z = 0.5d0 * (env_val(ipoint) * z + r2 * dz)
tmp1 = 0.5d0 * env_val(ipoint)
tmp1_x = tmp_ct * dx
tmp1_y = tmp_ct * dy
tmp1_z = tmp_ct * dz
do j = 1, ao_num
do i = 1, ao_num
tmp2 = 0.5d0 * Ir2_Mu_long_Du_2(i,j,ipoint) - x * Ir2_Mu_long_Du_x(i,j,ipoint) - y * Ir2_Mu_long_Du_y(i,j,ipoint) - z * Ir2_Mu_long_Du_z(i,j,ipoint)
int2_grad1_u2e_ao(i,j,ipoint,1) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_x + tmp1 * Ir2_Mu_long_Du_x(i,j,ipoint) - dx * tmp2 + tmp1_x * Ir2_Mu_gauss_Du(i,j,ipoint)
int2_grad1_u2e_ao(i,j,ipoint,2) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_y + tmp1 * Ir2_Mu_long_Du_y(i,j,ipoint) - dy * tmp2 + tmp1_y * Ir2_Mu_gauss_Du(i,j,ipoint)
int2_grad1_u2e_ao(i,j,ipoint,3) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_z + tmp1 * Ir2_Mu_long_Du_z(i,j,ipoint) - dz * tmp2 + tmp1_z * Ir2_Mu_gauss_Du(i,j,ipoint)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
else
print *, ' Error in int2_grad1_u2e_ao: Unknown Jastrow'
stop
endif ! j2e_type
else
write(*, '(A, A, A)') ' Error: The integration type ', trim(tc_integ_type), ' has not been implemented yet'
stop
endif ! tc_integ_type
call wall_time(time1)
print*, ' wall time for int2_grad1_u2e_ao (min) =', (time1-time0)/60.d0
call print_memory_usage()
END_PROVIDER
! ---
subroutine get_j1e_coef_fit_ao(dim_fit, coef_fit)
implicit none

188
plugins/local/non_h_ints_mu/jast_2e_utils.irp.f Normal file
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@ -0,0 +1,188 @@
! ---
BEGIN_PROVIDER [double precision, int2_u2e_ao, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! int2_u2e_ao(i,j,ipoint,:) = \int dr2 J_2e(r1,r2) \phi_i(r2) \phi_j(r2)
!
! where r1 = r(ipoint)
!
END_DOC
implicit none
integer :: ipoint, i, j, jpoint
double precision :: time0, time1
double precision :: x, y, z, r2
double precision :: dx, dy, dz
double precision :: tmp_ct
double precision :: tmp0, tmp1, tmp2, tmp3
PROVIDE j2e_type
PROVIDE Env_type
call wall_time(time0)
print*, ' providing int2_u2e_ao ...'
if( (j2e_type .eq. "Mu") .and. &
( (env_type .eq. "None") .or. (env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss") ) ) then
PROVIDE mu_erf
PROVIDE env_type env_val
PROVIDE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_long_Du_2
PROVIDE Ir2_Mu_gauss_Du
tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, &
!$OMP tmp0, tmp1, tmp2, tmp3) &
!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
!$OMP tmp_ct, env_val, Ir2_Mu_long_Du_0, &
!$OMP Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y, &
!$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, &
!$OMP Ir2_Mu_long_Du_2, int2_u2e_ao)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
y = final_grid_points(2,ipoint)
z = final_grid_points(3,ipoint)
r2 = x*x + y*y + z*z
dx = x * env_val(ipoint)
dy = y * env_val(ipoint)
dz = z * env_val(ipoint)
tmp0 = 0.5d0 * env_val(ipoint) * r2
tmp1 = 0.5d0 * env_val(ipoint)
tmp3 = tmp_ct * env_val(ipoint)
do j = 1, ao_num
do i = 1, ao_num
tmp2 = tmp1 * Ir2_Mu_long_Du_2(i,j,ipoint) - dx * Ir2_Mu_long_Du_x(i,j,ipoint) - dy * Ir2_Mu_long_Du_y(i,j,ipoint) - dz * Ir2_Mu_long_Du_z(i,j,ipoint)
int2_u2e_ao(i,j,ipoint) = tmp0 * Ir2_Mu_long_Du_0(i,j,ipoint) + tmp2 - tmp3 * Ir2_Mu_gauss_Du(i,j,ipoint)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
else
print *, ' Error in int2_u2e_ao: Unknown Jastrow'
stop
endif ! j2e_type
call wall_time(time1)
print*, ' wall time for int2_u2e_ao (min) =', (time1-time0)/60.d0
call print_memory_usage()
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, int2_grad1_u2e_ao, (ao_num, ao_num, n_points_final_grid, 3)]
BEGIN_DOC
!
! int2_grad1_u2e_ao(i,j,ipoint,:) = \int dr2 [\grad_r1 J_2e(r1,r2)] \phi_i(r2) \phi_j(r2)
!
! where r1 = r(ipoint)
!
END_DOC
implicit none
integer :: ipoint, i, j, m, jpoint
double precision :: time0, time1
double precision :: x, y, z, r2
double precision :: dx, dy, dz
double precision :: tmp_ct
double precision :: tmp0, tmp1, tmp2
double precision :: tmp0_x, tmp0_y, tmp0_z
double precision :: tmp1_x, tmp1_y, tmp1_z
PROVIDE j2e_type
PROVIDE Env_type
call wall_time(time0)
print*, ' providing int2_grad1_u2e_ao ...'
if( (j2e_type .eq. "Mu") .and. &
( (env_type .eq. "None") .or. (env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss") ) ) then
PROVIDE mu_erf
PROVIDE env_type env_val env_grad
PROVIDE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_long_Du_2
PROVIDE Ir2_Mu_gauss_Du
tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, tmp1, tmp2, &
!$OMP tmp0_x, tmp0_y, tmp0_z, tmp1_x, tmp1_y, tmp1_z) &
!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
!$OMP tmp_ct, env_val, env_grad, Ir2_Mu_long_Du_0, &
!$OMP Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y, &
!$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, &
!$OMP Ir2_Mu_long_Du_2, int2_grad1_u2e_ao)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
y = final_grid_points(2,ipoint)
z = final_grid_points(3,ipoint)
r2 = x*x + y*y + z*z
dx = env_grad(1,ipoint)
dy = env_grad(2,ipoint)
dz = env_grad(3,ipoint)
tmp0_x = 0.5d0 * (env_val(ipoint) * x + r2 * dx)
tmp0_y = 0.5d0 * (env_val(ipoint) * y + r2 * dy)
tmp0_z = 0.5d0 * (env_val(ipoint) * z + r2 * dz)
tmp1 = 0.5d0 * env_val(ipoint)
tmp1_x = tmp_ct * dx
tmp1_y = tmp_ct * dy
tmp1_z = tmp_ct * dz
do j = 1, ao_num
do i = 1, ao_num
tmp2 = 0.5d0 * Ir2_Mu_long_Du_2(i,j,ipoint) - x * Ir2_Mu_long_Du_x(i,j,ipoint) - y * Ir2_Mu_long_Du_y(i,j,ipoint) - z * Ir2_Mu_long_Du_z(i,j,ipoint)
int2_grad1_u2e_ao(i,j,ipoint,1) = Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_x - tmp1 * Ir2_Mu_long_Du_x(i,j,ipoint) + dx * tmp2 - tmp1_x * Ir2_Mu_gauss_Du(i,j,ipoint)
int2_grad1_u2e_ao(i,j,ipoint,2) = Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_y - tmp1 * Ir2_Mu_long_Du_y(i,j,ipoint) + dy * tmp2 - tmp1_y * Ir2_Mu_gauss_Du(i,j,ipoint)
int2_grad1_u2e_ao(i,j,ipoint,3) = Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_z - tmp1 * Ir2_Mu_long_Du_z(i,j,ipoint) + dz * tmp2 - tmp1_z * Ir2_Mu_gauss_Du(i,j,ipoint)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
FREE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_long_Du_2
FREE Ir2_Mu_gauss_Du
else
print *, ' Error in int2_grad1_u2e_ao: Unknown Jastrow'
stop
endif ! j2e_type
call wall_time(time1)
print*, ' wall time for int2_grad1_u2e_ao (min) =', (time1-time0)/60.d0
call print_memory_usage()
END_PROVIDER
! ---

236
plugins/local/non_h_ints_mu/tc_integ.irp.f
View File

@ -3,7 +3,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
BEGIN_DOC
!
! int2_grad1_u12_ao(i,j,ipoint,:) = \int dr2 [-1 * \grad_r1 J(r1,r2)] \phi_i(r2) \phi_j(r2)
! int2_grad1_u12_ao(i,j,ipoint,:) = \int dr2 [\grad_r1 J(r1,r2)] \phi_i(r2) \phi_j(r2)
!
! where r1 = r(ipoint)
!
@ -63,122 +63,11 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
int2_grad1_u12_ao = 0.d0
!elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "None")) then
! PROVIDE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu
! int2_grad1_u12_ao = 0.d0
! !$OMP PARALLEL &
! !$OMP DEFAULT (NONE) &
! !$OMP PRIVATE (ipoint, i, j, x, y, z, tmp1) &
! !$OMP SHARED ( ao_num, n_points_final_grid, final_grid_points &
! !$OMP , v_ij_erf_rk_cst_mu, x_v_ij_erf_rk_cst_mu, int2_grad1_u12_ao)
! !$OMP DO SCHEDULE (static)
! do ipoint = 1, n_points_final_grid
! x = final_grid_points(1,ipoint)
! y = final_grid_points(2,ipoint)
! z = final_grid_points(3,ipoint)
! do j = 1, ao_num
! do i = 1, ao_num
! tmp1 = v_ij_erf_rk_cst_mu(i,j,ipoint)
! int2_grad1_u12_ao(i,j,ipoint,1) = 0.5d0 * (tmp1 * x - x_v_ij_erf_rk_cst_mu(i,j,ipoint,1))
! int2_grad1_u12_ao(i,j,ipoint,2) = 0.5d0 * (tmp1 * y - x_v_ij_erf_rk_cst_mu(i,j,ipoint,2))
! int2_grad1_u12_ao(i,j,ipoint,3) = 0.5d0 * (tmp1 * z - x_v_ij_erf_rk_cst_mu(i,j,ipoint,3))
! enddo
! enddo
! enddo
! !$OMP END DO
! !$OMP END PARALLEL
!elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Prod_Gauss")) then
! PROVIDE env_type env_val env_grad
! PROVIDE v_ij_erf_rk_cst_mu_env v_ij_u_cst_mu_env_an x_v_ij_erf_rk_cst_mu_env
! int2_grad1_u12_ao = 0.d0
! !$OMP PARALLEL &
! !$OMP DEFAULT (NONE) &
! !$OMP PRIVATE (ipoint, i, j, x, y, z, tmp0, tmp1, tmp2, tmp0_x, tmp0_y, tmp0_z) &
! !$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, env_val, env_grad, &
! !$OMP v_ij_erf_rk_cst_mu_env, v_ij_u_cst_mu_env_an, x_v_ij_erf_rk_cst_mu_env, int2_grad1_u12_ao)
! !$OMP DO SCHEDULE (static)
! do ipoint = 1, n_points_final_grid
! x = final_grid_points(1,ipoint)
! y = final_grid_points(2,ipoint)
! z = final_grid_points(3,ipoint)
! tmp0 = 0.5d0 * env_val(ipoint)
! tmp0_x = env_grad(1,ipoint)
! tmp0_y = env_grad(2,ipoint)
! tmp0_z = env_grad(3,ipoint)
! do j = 1, ao_num
! do i = 1, ao_num
! tmp1 = tmp0 * v_ij_erf_rk_cst_mu_env(i,j,ipoint)
! tmp2 = v_ij_u_cst_mu_env_an(i,j,ipoint)
! int2_grad1_u12_ao(i,j,ipoint,1) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,1) - tmp2 * tmp0_x
! int2_grad1_u12_ao(i,j,ipoint,2) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,2) - tmp2 * tmp0_y
! int2_grad1_u12_ao(i,j,ipoint,3) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,3) - tmp2 * tmp0_z
! enddo
! enddo
! enddo
! !$OMP END DO
! !$OMP END PARALLEL
!elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Sum_Gauss")) then
elseif( (j2e_type .eq. "Mu") .and. &
( (env_type .eq. "None") .or. (env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss") ) ) then
PROVIDE mu_erf
PROVIDE env_type env_val env_grad
PROVIDE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_long_Du_2
PROVIDE Ir2_Mu_gauss_Du
tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, tmp1, tmp2, &
!$OMP tmp0_x, tmp0_y, tmp0_z, tmp1_x, tmp1_y, tmp1_z) &
!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
!$OMP tmp_ct, env_val, env_grad, Ir2_Mu_long_Du_0, &
!$OMP Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y, &
!$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, &
!$OMP Ir2_Mu_long_Du_2, int2_grad1_u12_ao)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
y = final_grid_points(2,ipoint)
z = final_grid_points(3,ipoint)
r2 = x*x + y*y + z*z
dx = env_grad(1,ipoint)
dy = env_grad(2,ipoint)
dz = env_grad(3,ipoint)
tmp0_x = 0.5d0 * (env_val(ipoint) * x + r2 * dx)
tmp0_y = 0.5d0 * (env_val(ipoint) * y + r2 * dy)
tmp0_z = 0.5d0 * (env_val(ipoint) * z + r2 * dz)
tmp1 = 0.5d0 * env_val(ipoint)
tmp1_x = tmp_ct * dx
tmp1_y = tmp_ct * dy
tmp1_z = tmp_ct * dz
do j = 1, ao_num
do i = 1, ao_num
tmp2 = 0.5d0 * Ir2_Mu_long_Du_2(i,j,ipoint) - x * Ir2_Mu_long_Du_x(i,j,ipoint) - y * Ir2_Mu_long_Du_y(i,j,ipoint) - z * Ir2_Mu_long_Du_z(i,j,ipoint)
int2_grad1_u12_ao(i,j,ipoint,1) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_x + tmp1 * Ir2_Mu_long_Du_x(i,j,ipoint) - dx * tmp2 + tmp1_x * Ir2_Mu_gauss_Du(i,j,ipoint)
int2_grad1_u12_ao(i,j,ipoint,2) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_y + tmp1 * Ir2_Mu_long_Du_y(i,j,ipoint) - dy * tmp2 + tmp1_y * Ir2_Mu_gauss_Du(i,j,ipoint)
int2_grad1_u12_ao(i,j,ipoint,3) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_z + tmp1 * Ir2_Mu_long_Du_z(i,j,ipoint) - dz * tmp2 + tmp1_z * Ir2_Mu_gauss_Du(i,j,ipoint)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
PROVIDE int2_grad1_u2e_ao
int2_grad1_u12_ao = int2_grad1_u2e_ao
else
@ -195,20 +84,13 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
PROVIDE ao_overlap
PROVIDE j1e_gradx j1e_grady j1e_gradz
double precision, allocatable :: int_tmp(:,:,:,:)
! minus because we calculate \int [-\grad_1 u(1,2)]
tmp_ct = -1.d0 / (dble(elec_num) - 1.d0)
tmp_ct = 1.d0 / (dble(elec_num) - 1.d0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, tmp0_x, tmp0_y, tmp0_z, int_tmp) &
!$OMP PRIVATE (ipoint, i, j, tmp0_x, tmp0_y, tmp0_z) &
!$OMP SHARED (ao_num, n_points_final_grid, tmp_ct, ao_overlap, &
!$OMP j1e_gradx, j1e_grady, j1e_gradz, int2_grad1_u12_ao)
allocate(int_tmp(ao_num,ao_num,n_points_final_grid,3))
int_tmp = 0.d0
!$OMP DO
do ipoint = 1, n_points_final_grid
tmp0_x = tmp_ct * j1e_gradx(ipoint)
@ -216,34 +98,15 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
tmp0_z = tmp_ct * j1e_gradz(ipoint)
do j = 1, ao_num
do i = 1, ao_num
int_tmp(i,j,ipoint,1) = int_tmp(i,j,ipoint,1) + tmp0_x * ao_overlap(i,j)
int_tmp(i,j,ipoint,2) = int_tmp(i,j,ipoint,2) + tmp0_y * ao_overlap(i,j)
int_tmp(i,j,ipoint,3) = int_tmp(i,j,ipoint,3) + tmp0_z * ao_overlap(i,j)
int2_grad1_u12_ao(i,j,ipoint,1) = int2_grad1_u12_ao(i,j,ipoint,1) + tmp0_x * ao_overlap(i,j)
int2_grad1_u12_ao(i,j,ipoint,2) = int2_grad1_u12_ao(i,j,ipoint,2) + tmp0_y * ao_overlap(i,j)
int2_grad1_u12_ao(i,j,ipoint,3) = int2_grad1_u12_ao(i,j,ipoint,3) + tmp0_z * ao_overlap(i,j)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
int2_grad1_u12_ao = int2_grad1_u12_ao + int_tmp
!$OMP END CRITICAL
deallocate(int_tmp)
!$OMP END DO
!$OMP END PARALLEL
else
!if((j2e_type .eq. "Mu") .and. (env_type .eq. "None")) then
! FREE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu
!elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Prod_Gauss")) then
! FREE v_ij_erf_rk_cst_mu_env v_ij_u_cst_mu_env_an x_v_ij_erf_rk_cst_mu_env
!elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Sum_Gauss")) then
if( (j2e_type .eq. "Mu") .and. &
( (env_type .eq. "None") .or. (env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss") ) ) then
FREE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_gauss_Du Ir2_Mu_long_Du_2
endif
endif ! j1e_type
! ---
@ -532,7 +395,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
else
print *, ' Error in int2_grad1_u12_square_ao: Unknown Jhastrow'
print *, ' Error in int2_grad1_u12_square_ao: Unknown Jastrow'
stop
endif ! j2e_type
@ -544,75 +407,46 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
PROVIDE elec_num
PROVIDE ao_overlap
PROVIDE j1e_gradx j1e_grady j1e_gradz
PROVIDE int2_grad1_u2e_ao
double precision, allocatable :: int_tmp(:,:,:)
tmp_ct1 = 1.d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
tmp_ct2 = 1.d0 / (dble(elec_num) - 1.d0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx1, dy1, dz1, &
!$OMP dx2, dy2, dz2, dr12, tmp0, tmp1, tmp2, tmp3, tmp4, &
!$OMP tmp0_x, tmp0_y, tmp0_z, int_tmp) &
!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
!$OMP tmp_ct1, tmp_ct2, env_val, env_grad, &
!$OMP j1e_gradx, j1e_grady, j1e_gradz, ao_overlap, &
!$OMP Ir2_Mu_long_Du_0, Ir2_Mu_long_Du_2, &
!$OMP Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y, &
!$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, int2_grad1_u12_square_ao)
allocate(int_tmp(ao_num,ao_num,n_points_final_grid))
int_tmp = 0.d0
tmp_ct1 = 2.d0 / (dble(elec_num) - 1.d0)
tmp_ct2 = 1.d0 / ((dble(elec_num) - 1.d0) * (dble(elec_num) - 1.d0))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, dx, dy, dz, r2, &
!$OMP tmp0, tmp0_x, tmp0_y, tmp0_z) &
!$OMP SHARED (ao_num, n_points_final_grid, &
!$OMP tmp_ct1, tmp_ct2, ao_overlap, &
!$OMP j1e_gradx, j1e_grady, j1e_gradz, &
!$OMP int2_grad1_u2e_ao, int2_grad1_u12_square_ao)
!$OMP DO
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
y = final_grid_points(2,ipoint)
z = final_grid_points(3,ipoint)
r2 = x*x + y*y + z*z
dx = j1e_gradx(ipoint)
dy = j1e_grady(ipoint)
dz = j1e_gradz(ipoint)
r2 = dx*dx + dy*dy + dz*dz
dx1 = env_grad(1,ipoint)
dy1 = env_grad(2,ipoint)
dz1 = env_grad(3,ipoint)
dx2 = j1e_gradx(ipoint)
dy2 = j1e_grady(ipoint)
dz2 = j1e_gradz(ipoint)
dr12 = dx1*dx2 + dy1*dy2 + dz1*dz2
tmp0 = tmp_ct2 * (env_val(ipoint) * (dx2*x + dy2*y + dz2*z) + r2*dr12)
tmp1 = tmp_ct2 * dr12
tmp2 = tmp_ct1 * tmp_ct2 * dr12
tmp3 = tmp_ct2 * tmp_ct2 * (dx2*dx2 + dy2*dy2 + dz2*dz2)
tmp0_x = tmp_ct2 * (env_val(ipoint) * dx2 + 2.d0 * dr12 * x)
tmp0_y = tmp_ct2 * (env_val(ipoint) * dy2 + 2.d0 * dr12 * y)
tmp0_z = tmp_ct2 * (env_val(ipoint) * dz2 + 2.d0 * dr12 * z)
tmp0 = tmp_ct2 * r2
tmp0_x = tmp_ct1 * dx
tmp0_y = tmp_ct1 * dy
tmp0_z = tmp_ct1 * dz
do j = 1, ao_num
do i = 1, ao_num
tmp4 = tmp0_x * Ir2_Mu_long_Du_x(i,j,ipoint) + tmp0_y * Ir2_Mu_long_Du_y(i,j,ipoint) + tmp0_z * Ir2_Mu_long_Du_z(i,j,ipoint)
int_tmp(i,j,ipoint) = int_tmp(i,j,ipoint) + tmp0 * Ir2_Mu_long_Du_0(i,j,ipoint) - tmp4 + tmp1 * Ir2_Mu_long_Du_2(i,j,ipoint) &
- tmp2 * Ir2_Mu_gauss_Du(i,j,ipoint) + tmp3 * ao_overlap(i,j)
int2_grad1_u12_square_ao(i,j,ipoint) = int2_grad1_u12_square_ao(i,j,ipoint) &
+ tmp0 * ao_overlap(i,j) &
+ tmp0_x * int2_grad1_u2e_ao(i,j,ipoint,1) &
+ tmp0_y * int2_grad1_u2e_ao(i,j,ipoint,2) &
+ tmp0_z * int2_grad1_u2e_ao(i,j,ipoint,3)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
int2_grad1_u12_square_ao = int2_grad1_u12_square_ao + int_tmp
!$OMP END CRITICAL
deallocate(int_tmp)
!$OMP END DO
!$OMP END PARALLEL
FREE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_gauss_Du Ir2_Mu_long_Du_2
endif ! j1e_type
! ---

2
plugins/local/non_h_ints_mu/test_non_h_ints.irp.f
View File

@ -755,7 +755,7 @@ subroutine test_j1e_fit_ao()
allocate(x(n_points_final_grid), y(n_points_final_grid), z(n_points_final_grid))
g = 0.5d0 * (dble(elec_num) - 1.d0) / dble(elec_num)
g = -0.5d0 * (dble(elec_num) - 1.d0) / dble(elec_num)
call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2e_ao(1,1,1,1), ao_num*ao_num, Pt, 1, 0.d0, x, 1)
call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2e_ao(1,1,1,2), ao_num*ao_num, Pt, 1, 0.d0, y, 1)

5
plugins/local/non_h_ints_mu/total_tc_int.irp.f
View File

@ -167,12 +167,15 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
!$OMP END PARALLEL
do m = 1, 3
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
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, b_mat(1,1,1,m), n_points_final_grid &
, 1.d0, ao_two_e_tc_tot, ao_num*ao_num)
enddo
deallocate(b_mat)
FREE int2_grad1_u12_ao
FREE int2_grad1_u2e_ao
endif ! var_tc
! ---