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AbdAmmar 2024-01-15 19:02:05 +01:00
parent b4ba0eda6f
commit fbcd70db2c
13 changed files with 234 additions and 238 deletions
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210
plugins/local/ao_many_one_e_ints/lin_fc_rsdft.irp.f
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@ -1,21 +1,21 @@
! --- ! ---
BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_long_Du_0, (ao_num, ao_num, n_points_final_grid)] BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du_0, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_long_Du_x, (ao_num, ao_num, n_points_final_grid)] &BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du_x, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_long_Du_y, (ao_num, ao_num, n_points_final_grid)] &BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du_y, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_long_Du_z, (ao_num, ao_num, n_points_final_grid)] &BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du_z, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_long_Du_2, (ao_num, ao_num, n_points_final_grid)] &BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du_2, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC BEGIN_DOC
! !
! Ir2_LinFcRSDFT_long_Du_0 = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] ! Ir2_rsdft_long_Du_0 = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12]
! !
! Ir2_LinFcRSDFT_long_Du_x = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * x2 ! Ir2_rsdft_long_Du_x = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * x2
! Ir2_LinFcRSDFT_long_Du_y = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * y2 ! Ir2_rsdft_long_Du_y = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * y2
! Ir2_LinFcRSDFT_long_Du_z = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * z2 ! Ir2_rsdft_long_Du_z = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * z2
! !
! Ir2_LinFcRSDFT_long_Du_2 = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * r2^2 ! Ir2_rsdft_long_Du_2 = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * r2^2
! !
END_DOC END_DOC
@ -32,18 +32,18 @@
PROVIDE List_env1s_size List_env1s_expo List_env1s_coef List_env1s_cent PROVIDE List_env1s_size List_env1s_expo List_env1s_coef List_env1s_cent
print *, ' providing Ir2_LinFcRSDFT_long_Du ...' print *, ' providing Ir2_rsdft_long_Du ...'
call wall_time(wall0) call wall_time(wall0)
!$OMP PARALLEL DEFAULT (NONE) & !$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, r, c_1s, e_1s, R_1s, int_erf, int_clb, & !$OMP PRIVATE (ipoint, i, j, i_1s, r, c_1s, e_1s, R_1s, int_erf, int_clb, &
!$OMP tmp_Du_0, tmp_Du_x, tmp_Du_y, tmp_Du_z, tmp_Du_2) & !$OMP tmp_Du_0, tmp_Du_x, tmp_Du_y, tmp_Du_z, tmp_Du_2) &
!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_erf, & !$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_erf, &
!$OMP List_env1s_size, List_env1s_expo, & !$OMP List_env1s_size, List_env1s_expo, &
!$OMP List_env1s_coef, List_env1s_cent, & !$OMP List_env1s_coef, List_env1s_cent, &
!$OMP Ir2_LinFcRSDFT_long_Du_0, Ir2_LinFcRSDFT_long_Du_x, & !$OMP Ir2_rsdft_long_Du_0, Ir2_rsdft_long_Du_x, &
!$OMP Ir2_LinFcRSDFT_long_Du_y, Ir2_LinFcRSDFT_long_Du_z, & !$OMP Ir2_rsdft_long_Du_y, Ir2_rsdft_long_Du_z, &
!$OMP Ir2_LinFcRSDFT_long_Du_2) !$OMP Ir2_rsdft_long_Du_2)
!$OMP DO !$OMP DO
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
@ -81,11 +81,11 @@
tmp_Du_2 = tmp_Du_2 + c_1s * (int_clb(5) + int_clb(6) + int_clb(7) - int_erf(5) - int_erf(6) - int_erf(7)) tmp_Du_2 = tmp_Du_2 + c_1s * (int_clb(5) + int_clb(6) + int_clb(7) - int_erf(5) - int_erf(6) - int_erf(7))
enddo enddo
Ir2_LinFcRSDFT_long_Du_0(j,i,ipoint) = tmp_Du_0 Ir2_rsdft_long_Du_0(j,i,ipoint) = tmp_Du_0
Ir2_LinFcRSDFT_long_Du_x(j,i,ipoint) = tmp_Du_x Ir2_rsdft_long_Du_x(j,i,ipoint) = tmp_Du_x
Ir2_LinFcRSDFT_long_Du_y(j,i,ipoint) = tmp_Du_y Ir2_rsdft_long_Du_y(j,i,ipoint) = tmp_Du_y
Ir2_LinFcRSDFT_long_Du_z(j,i,ipoint) = tmp_Du_z Ir2_rsdft_long_Du_z(j,i,ipoint) = tmp_Du_z
Ir2_LinFcRSDFT_long_Du_2(j,i,ipoint) = tmp_Du_2 Ir2_rsdft_long_Du_2(j,i,ipoint) = tmp_Du_2
enddo enddo
enddo enddo
enddo enddo
@ -95,27 +95,27 @@
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
do i = 2, ao_num do i = 2, ao_num
do j = 1, i-1 do j = 1, i-1
Ir2_LinFcRSDFT_long_Du_0(j,i,ipoint) = Ir2_LinFcRSDFT_long_Du_0(i,j,ipoint) Ir2_rsdft_long_Du_0(j,i,ipoint) = Ir2_rsdft_long_Du_0(i,j,ipoint)
Ir2_LinFcRSDFT_long_Du_x(j,i,ipoint) = Ir2_LinFcRSDFT_long_Du_x(i,j,ipoint) Ir2_rsdft_long_Du_x(j,i,ipoint) = Ir2_rsdft_long_Du_x(i,j,ipoint)
Ir2_LinFcRSDFT_long_Du_y(j,i,ipoint) = Ir2_LinFcRSDFT_long_Du_y(i,j,ipoint) Ir2_rsdft_long_Du_y(j,i,ipoint) = Ir2_rsdft_long_Du_y(i,j,ipoint)
Ir2_LinFcRSDFT_long_Du_z(j,i,ipoint) = Ir2_LinFcRSDFT_long_Du_z(i,j,ipoint) Ir2_rsdft_long_Du_z(j,i,ipoint) = Ir2_rsdft_long_Du_z(i,j,ipoint)
Ir2_LinFcRSDFT_long_Du_2(j,i,ipoint) = Ir2_LinFcRSDFT_long_Du_2(i,j,ipoint) Ir2_rsdft_long_Du_2(j,i,ipoint) = Ir2_rsdft_long_Du_2(i,j,ipoint)
enddo enddo
enddo enddo
enddo enddo
call wall_time(wall1) call wall_time(wall1)
print*, ' wall time for Ir2_LinFcRSDFT_long_Du (min) = ', (wall1 - wall0) / 60.d0 print*, ' wall time for Ir2_rsdft_long_Du (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER END_PROVIDER
! --- ! ---
BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_gauss_Du, (ao_num, ao_num, n_points_final_grid)] BEGIN_PROVIDER [double precision, Ir2_rsdft_gauss_Du, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC BEGIN_DOC
! !
! Ir2_LinFcRSDFT_gauss_Du = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) e^{-(mu r_12)^2} ! Ir2_rsdft_gauss_Du = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) e^{-(mu r_12)^2}
! !
END_DOC END_DOC
@ -136,7 +136,7 @@ BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_gauss_Du, (ao_num, ao_num, n_po
PROVIDE List_env1s_size List_env1s_expo List_env1s_coef List_env1s_cent PROVIDE List_env1s_size List_env1s_expo List_env1s_coef List_env1s_cent
print *, ' providing Ir2_LinFcRSDFT_gauss_Du ...' print *, ' providing Ir2_rsdft_gauss_Du ...'
call wall_time(wall0) call wall_time(wall0)
mu_sq = mu_erf * mu_erf mu_sq = mu_erf * mu_erf
@ -145,9 +145,9 @@ BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_gauss_Du, (ao_num, ao_num, n_po
!$OMP PRIVATE (ipoint, i, j, i_1s, dx, dy, dz, r, tmp_arg, coef, & !$OMP PRIVATE (ipoint, i, j, i_1s, dx, dy, dz, r, tmp_arg, coef, &
!$OMP rmu_sq, e_1s, c_1s, R_1s, beta, B_center, tmp_Du) & !$OMP rmu_sq, e_1s, c_1s, R_1s, beta, B_center, tmp_Du) &
!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_sq, & !$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_sq, &
!$OMP List_env1s_size, List_env1s_expo, & !$OMP List_env1s_size, List_env1s_expo, &
!$OMP List_env1s_coef, List_env1s_cent, & !$OMP List_env1s_coef, List_env1s_cent, &
!$OMP Ir2_LinFcRSDFT_gauss_Du) !$OMP Ir2_rsdft_gauss_Du)
!$OMP DO !$OMP DO
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
@ -186,7 +186,7 @@ BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_gauss_Du, (ao_num, ao_num, n_po
tmp_Du += coef * overlap_gauss_r12_ao(B_center, beta, j, i) tmp_Du += coef * overlap_gauss_r12_ao(B_center, beta, j, i)
enddo enddo
Ir2_LinFcRSDFT_gauss_Du(j,i,ipoint) = tmp_Du Ir2_rsdft_gauss_Du(j,i,ipoint) = tmp_Du
enddo enddo
enddo enddo
enddo enddo
@ -197,33 +197,33 @@ BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_gauss_Du, (ao_num, ao_num, n_po
do i = 2, ao_num do i = 2, ao_num
do j = 1, i-1 do j = 1, i-1
Ir2_LinFcRSDFT_gauss_Du(j,i,ipoint) = Ir2_LinFcRSDFT_gauss_Du(i,j,ipoint) Ir2_rsdft_gauss_Du(j,i,ipoint) = Ir2_rsdft_gauss_Du(i,j,ipoint)
enddo enddo
enddo enddo
enddo enddo
call wall_time(wall1) call wall_time(wall1)
print*, ' wall time for Ir2_LinFcRSDFT_gauss_Du (min) = ', (wall1 - wall0) / 60.d0 print*, ' wall time for Ir2_rsdft_gauss_Du (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER END_PROVIDER
! --- ! ---
BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_long_Du2_0, (ao_num, ao_num, n_points_final_grid)] BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du2_0, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_long_Du2_x, (ao_num, ao_num, n_points_final_grid)] &BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du2_x, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_long_Du2_y, (ao_num, ao_num, n_points_final_grid)] &BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du2_y, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_long_Du2_z, (ao_num, ao_num, n_points_final_grid)] &BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du2_z, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_long_Du2_2, (ao_num, ao_num, n_points_final_grid)] &BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du2_2, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC BEGIN_DOC
! !
! Ir2_LinFcRSDFT_long_Du2_0 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] ! Ir2_rsdft_long_Du2_0 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12]
! !
! Ir2_LinFcRSDFT_long_Du2_x = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * x2 ! Ir2_rsdft_long_Du2_x = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * x2
! Ir2_LinFcRSDFT_long_Du2_y = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * y2 ! Ir2_rsdft_long_Du2_y = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * y2
! Ir2_LinFcRSDFT_long_Du2_z = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * z2 ! Ir2_rsdft_long_Du2_z = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * z2
! !
! Ir2_LinFcRSDFT_long_Du2_2 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * r2^2 ! Ir2_rsdft_long_Du2_2 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * r2^2
! !
END_DOC END_DOC
@ -242,22 +242,22 @@ END_PROVIDER
PROVIDE final_grid_points PROVIDE final_grid_points
PROVIDE List_env1s_square_size List_env1s_square_expo List_env1s_square_coef List_env1s_square_cent PROVIDE List_env1s_square_size List_env1s_square_expo List_env1s_square_coef List_env1s_square_cent
print *, ' providing Ir2_LinFcRSDFT_long_Du2 ...' print *, ' providing Ir2_rsdft_long_Du2 ...'
call wall_time(wall0) call wall_time(wall0)
mu_sq = mu_erf * mu_erf mu_sq = mu_erf * mu_erf
!$OMP PARALLEL DEFAULT (NONE) & !$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, r, rmu_sq, dx, dy, dz, & !$OMP PRIVATE (ipoint, i, j, i_1s, r, rmu_sq, dx, dy, dz, &
!$OMP e_1s, c_1s, R_1s, tmp_arg, coef, beta, B_center, & !$OMP e_1s, c_1s, R_1s, tmp_arg, coef, beta, B_center, &
!$OMP int_erf, int_clb, & !$OMP int_erf, int_clb, &
!$OMP tmp_Du2_0, tmp_Du2_x, tmp_Du2_y, tmp_Du2_z, tmp_Du2_2) & !$OMP tmp_Du2_0, tmp_Du2_x, tmp_Du2_y, tmp_Du2_z, tmp_Du2_2) &
!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_sq, & !$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_sq, &
!$OMP mu_erf, List_env1s_square_size, List_env1s_square_expo, & !$OMP mu_erf, List_env1s_square_size, List_env1s_square_expo, &
!$OMP List_env1s_square_coef, List_env1s_square_cent, & !$OMP List_env1s_square_coef, List_env1s_square_cent, &
!$OMP Ir2_LinFcRSDFT_long_Du2_0, Ir2_LinFcRSDFT_long_Du2_x, & !$OMP Ir2_rsdft_long_Du2_0, Ir2_rsdft_long_Du2_x, &
!$OMP Ir2_LinFcRSDFT_long_Du2_y, Ir2_LinFcRSDFT_long_Du2_z, & !$OMP Ir2_rsdft_long_Du2_y, Ir2_rsdft_long_Du2_z, &
!$OMP Ir2_LinFcRSDFT_long_Du2_2) !$OMP Ir2_rsdft_long_Du2_2)
!$OMP DO !$OMP DO
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
@ -310,11 +310,11 @@ END_PROVIDER
tmp_Du2_2 = tmp_Du2_2 + coef * (int_clb(5) + int_clb(6) + int_clb(7) - int_erf(5) - int_erf(6) - int_erf(7)) tmp_Du2_2 = tmp_Du2_2 + coef * (int_clb(5) + int_clb(6) + int_clb(7) - int_erf(5) - int_erf(6) - int_erf(7))
enddo enddo
Ir2_LinFcRSDFT_long_Du2_0(j,i,ipoint) = tmp_Du2_0 Ir2_rsdft_long_Du2_0(j,i,ipoint) = tmp_Du2_0
Ir2_LinFcRSDFT_long_Du2_x(j,i,ipoint) = tmp_Du2_x Ir2_rsdft_long_Du2_x(j,i,ipoint) = tmp_Du2_x
Ir2_LinFcRSDFT_long_Du2_y(j,i,ipoint) = tmp_Du2_y Ir2_rsdft_long_Du2_y(j,i,ipoint) = tmp_Du2_y
Ir2_LinFcRSDFT_long_Du2_z(j,i,ipoint) = tmp_Du2_z Ir2_rsdft_long_Du2_z(j,i,ipoint) = tmp_Du2_z
Ir2_LinFcRSDFT_long_Du2_2(j,i,ipoint) = tmp_Du2_2 Ir2_rsdft_long_Du2_2(j,i,ipoint) = tmp_Du2_2
enddo enddo
enddo enddo
enddo enddo
@ -324,27 +324,27 @@ END_PROVIDER
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
do i = 2, ao_num do i = 2, ao_num
do j = 1, i-1 do j = 1, i-1
Ir2_LinFcRSDFT_long_Du2_0(j,i,ipoint) = Ir2_LinFcRSDFT_long_Du2_0(i,j,ipoint) Ir2_rsdft_long_Du2_0(j,i,ipoint) = Ir2_rsdft_long_Du2_0(i,j,ipoint)
Ir2_LinFcRSDFT_long_Du2_x(j,i,ipoint) = Ir2_LinFcRSDFT_long_Du2_x(i,j,ipoint) Ir2_rsdft_long_Du2_x(j,i,ipoint) = Ir2_rsdft_long_Du2_x(i,j,ipoint)
Ir2_LinFcRSDFT_long_Du2_y(j,i,ipoint) = Ir2_LinFcRSDFT_long_Du2_y(i,j,ipoint) Ir2_rsdft_long_Du2_y(j,i,ipoint) = Ir2_rsdft_long_Du2_y(i,j,ipoint)
Ir2_LinFcRSDFT_long_Du2_z(j,i,ipoint) = Ir2_LinFcRSDFT_long_Du2_z(i,j,ipoint) Ir2_rsdft_long_Du2_z(j,i,ipoint) = Ir2_rsdft_long_Du2_z(i,j,ipoint)
Ir2_LinFcRSDFT_long_Du2_2(j,i,ipoint) = Ir2_LinFcRSDFT_long_Du2_2(i,j,ipoint) Ir2_rsdft_long_Du2_2(j,i,ipoint) = Ir2_rsdft_long_Du2_2(i,j,ipoint)
enddo enddo
enddo enddo
enddo enddo
call wall_time(wall1) call wall_time(wall1)
print*, ' wall time for Ir2_LinFcRSDFT_long_Du2 (min) = ', (wall1 - wall0) / 60.d0 print*, ' wall time for Ir2_rsdft_long_Du2 (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER END_PROVIDER
! --- ! ---
BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_gauss_Du2, (ao_num, ao_num, n_points_final_grid)] BEGIN_PROVIDER [double precision, Ir2_rsdft_gauss_Du2, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC BEGIN_DOC
! !
! Ir2_LinFcRSDFT_gauss_Du2 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 e^{-(mu r_12)^2} ! Ir2_rsdft_gauss_Du2 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 e^{-(mu r_12)^2}
! !
END_DOC END_DOC
@ -365,7 +365,7 @@ BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_gauss_Du2, (ao_num, ao_num, n_p
PROVIDE List_env1s_square_size List_env1s_square_expo List_env1s_square_coef List_env1s_square_cent PROVIDE List_env1s_square_size List_env1s_square_expo List_env1s_square_coef List_env1s_square_cent
print *, ' providing Ir2_LinFcRSDFT_gauss_Du2 ...' print *, ' providing Ir2_rsdft_gauss_Du2 ...'
call wall_time(wall0) call wall_time(wall0)
mu_sq = 2.d0 * mu_erf * mu_erf mu_sq = 2.d0 * mu_erf * mu_erf
@ -374,9 +374,9 @@ BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_gauss_Du2, (ao_num, ao_num, n_p
!$OMP PRIVATE (ipoint, i, j, i_1s, dx, dy, dz, r, tmp_arg, coef, & !$OMP PRIVATE (ipoint, i, j, i_1s, dx, dy, dz, r, tmp_arg, coef, &
!$OMP rmu_sq, e_1s, c_1s, R_1s, beta, B_center, tmp_Du2) & !$OMP rmu_sq, e_1s, c_1s, R_1s, beta, B_center, tmp_Du2) &
!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_sq, & !$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_sq, &
!$OMP List_env1s_square_size, List_env1s_square_expo, & !$OMP List_env1s_square_size, List_env1s_square_expo, &
!$OMP List_env1s_square_coef, List_env1s_square_cent, & !$OMP List_env1s_square_coef, List_env1s_square_cent, &
!$OMP Ir2_LinFcRSDFT_gauss_Du2) !$OMP Ir2_rsdft_gauss_Du2)
!$OMP DO !$OMP DO
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
@ -415,7 +415,7 @@ BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_gauss_Du2, (ao_num, ao_num, n_p
tmp_Du2 += coef * overlap_gauss_r12_ao(B_center, beta, j, i) tmp_Du2 += coef * overlap_gauss_r12_ao(B_center, beta, j, i)
enddo enddo
Ir2_LinFcRSDFT_gauss_Du2(j,i,ipoint) = tmp_Du2 Ir2_rsdft_gauss_Du2(j,i,ipoint) = tmp_Du2
enddo enddo
enddo enddo
enddo enddo
@ -426,33 +426,33 @@ BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_gauss_Du2, (ao_num, ao_num, n_p
do i = 2, ao_num do i = 2, ao_num
do j = 1, i-1 do j = 1, i-1
Ir2_LinFcRSDFT_gauss_Du2(j,i,ipoint) = Ir2_LinFcRSDFT_gauss_Du2(i,j,ipoint) Ir2_rsdft_gauss_Du2(j,i,ipoint) = Ir2_rsdft_gauss_Du2(i,j,ipoint)
enddo enddo
enddo enddo
enddo enddo
call wall_time(wall1) call wall_time(wall1)
print*, ' wall time for Ir2_LinFcRSDFT_gauss_Du2 (min) = ', (wall1 - wall0) / 60.d0 print*, ' wall time for Ir2_rsdft_gauss_Du2 (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER END_PROVIDER
! --- ! ---
BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_short_Du2_0, (ao_num, ao_num, n_points_final_grid)] BEGIN_PROVIDER [double precision, Ir2_rsdft_short_Du2_0, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_short_Du2_x, (ao_num, ao_num, n_points_final_grid)] &BEGIN_PROVIDER [double precision, Ir2_rsdft_short_Du2_x, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_short_Du2_y, (ao_num, ao_num, n_points_final_grid)] &BEGIN_PROVIDER [double precision, Ir2_rsdft_short_Du2_y, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_short_Du2_z, (ao_num, ao_num, n_points_final_grid)] &BEGIN_PROVIDER [double precision, Ir2_rsdft_short_Du2_z, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_short_Du2_2, (ao_num, ao_num, n_points_final_grid)] &BEGIN_PROVIDER [double precision, Ir2_rsdft_short_Du2_2, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC BEGIN_DOC
! !
! Ir2_LinFcRSDFT_short_Du2_0 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 ! Ir2_rsdft_short_Du2_0 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2
! !
! Ir2_LinFcRSDFT_short_Du2_x = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * x2 ! Ir2_rsdft_short_Du2_x = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * x2
! Ir2_LinFcRSDFT_short_Du2_y = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * y2 ! Ir2_rsdft_short_Du2_y = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * y2
! Ir2_LinFcRSDFT_short_Du2_z = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * z2 ! Ir2_rsdft_short_Du2_z = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * z2
! !
! Ir2_LinFcRSDFT_short_Du2_2 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * r2^2 ! Ir2_rsdft_short_Du2_2 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * r2^2
! !
END_DOC END_DOC
@ -470,7 +470,7 @@ END_PROVIDER
PROVIDE List_env1s_square_size List_env1s_square_expo List_env1s_square_coef List_env1s_square_cent PROVIDE List_env1s_square_size List_env1s_square_expo List_env1s_square_coef List_env1s_square_cent
PROVIDE ng_fit_jast expo_gauss_1_erf_x_2 coef_gauss_1_erf_x_2 PROVIDE ng_fit_jast expo_gauss_1_erf_x_2 coef_gauss_1_erf_x_2
print *, ' providing Ir2_LinFcRSDFT_short_Du2 ...' print *, ' providing Ir2_rsdft_short_Du2 ...'
call wall_time(wall0) call wall_time(wall0)
!$OMP PARALLEL DEFAULT (NONE) & !$OMP PARALLEL DEFAULT (NONE) &
@ -480,11 +480,11 @@ END_PROVIDER
!$OMP tmp_Du2_0, tmp_Du2_x, tmp_Du2_y, tmp_Du2_z, tmp_Du2_2) & !$OMP tmp_Du2_0, tmp_Du2_x, tmp_Du2_y, tmp_Du2_z, tmp_Du2_2) &
!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, & !$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, &
!$OMP ng_fit_jast, expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, & !$OMP ng_fit_jast, expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
!$OMP List_env1s_square_size, List_env1s_square_expo, & !$OMP List_env1s_square_size, List_env1s_square_expo, &
!$OMP List_env1s_square_coef, List_env1s_square_cent, & !$OMP List_env1s_square_coef, List_env1s_square_cent, &
!$OMP Ir2_LinFcRSDFT_short_Du2_0, Ir2_LinFcRSDFT_short_Du2_x, & !$OMP Ir2_rsdft_short_Du2_0, Ir2_rsdft_short_Du2_x, &
!$OMP Ir2_LinFcRSDFT_short_Du2_y, Ir2_LinFcRSDFT_short_Du2_z, & !$OMP Ir2_rsdft_short_Du2_y, Ir2_rsdft_short_Du2_z, &
!$OMP Ir2_LinFcRSDFT_short_Du2_2) !$OMP Ir2_rsdft_short_Du2_2)
!$OMP DO !$OMP DO
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
@ -542,11 +542,11 @@ END_PROVIDER
enddo ! i_1s enddo ! i_1s
enddo ! i_fit enddo ! i_fit
Ir2_LinFcRSDFT_short_Du2_0(j,i,ipoint) = tmp_Du2_0 Ir2_rsdft_short_Du2_0(j,i,ipoint) = tmp_Du2_0
Ir2_LinFcRSDFT_short_Du2_x(j,i,ipoint) = tmp_Du2_x Ir2_rsdft_short_Du2_x(j,i,ipoint) = tmp_Du2_x
Ir2_LinFcRSDFT_short_Du2_y(j,i,ipoint) = tmp_Du2_y Ir2_rsdft_short_Du2_y(j,i,ipoint) = tmp_Du2_y
Ir2_LinFcRSDFT_short_Du2_z(j,i,ipoint) = tmp_Du2_z Ir2_rsdft_short_Du2_z(j,i,ipoint) = tmp_Du2_z
Ir2_LinFcRSDFT_short_Du2_2(j,i,ipoint) = tmp_Du2_2 Ir2_rsdft_short_Du2_2(j,i,ipoint) = tmp_Du2_2
enddo ! j enddo ! j
enddo ! i enddo ! i
enddo ! ipoint enddo ! ipoint
@ -556,17 +556,17 @@ END_PROVIDER
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
do i = 2, ao_num do i = 2, ao_num
do j = 1, i-1 do j = 1, i-1
Ir2_LinFcRSDFT_short_Du2_0(j,i,ipoint) = Ir2_LinFcRSDFT_short_Du2_0(i,j,ipoint) Ir2_rsdft_short_Du2_0(j,i,ipoint) = Ir2_rsdft_short_Du2_0(i,j,ipoint)
Ir2_LinFcRSDFT_short_Du2_x(j,i,ipoint) = Ir2_LinFcRSDFT_short_Du2_x(i,j,ipoint) Ir2_rsdft_short_Du2_x(j,i,ipoint) = Ir2_rsdft_short_Du2_x(i,j,ipoint)
Ir2_LinFcRSDFT_short_Du2_y(j,i,ipoint) = Ir2_LinFcRSDFT_short_Du2_y(i,j,ipoint) Ir2_rsdft_short_Du2_y(j,i,ipoint) = Ir2_rsdft_short_Du2_y(i,j,ipoint)
Ir2_LinFcRSDFT_short_Du2_z(j,i,ipoint) = Ir2_LinFcRSDFT_short_Du2_z(i,j,ipoint) Ir2_rsdft_short_Du2_z(j,i,ipoint) = Ir2_rsdft_short_Du2_z(i,j,ipoint)
Ir2_LinFcRSDFT_short_Du2_2(j,i,ipoint) = Ir2_LinFcRSDFT_short_Du2_2(i,j,ipoint) Ir2_rsdft_short_Du2_2(j,i,ipoint) = Ir2_rsdft_short_Du2_2(i,j,ipoint)
enddo enddo
enddo enddo
enddo enddo
call wall_time(wall1) call wall_time(wall1)
print*, ' wall time for Ir2_LinFcRSDFT_short_Du2 (min) = ', (wall1 - wall0) / 60.d0 print*, ' wall time for Ir2_rsdft_short_Du2 (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER END_PROVIDER

2
plugins/local/ao_tc_eff_map/NEED
View File

@ -3,3 +3,5 @@ mo_one_e_ints
ao_many_one_e_ints ao_many_one_e_ints
dft_utils_in_r dft_utils_in_r
tc_keywords tc_keywords
hamiltonian
jastrow

61
plugins/local/jastrow/EZFIO.cfg
View File

@ -1,8 +1,21 @@
[jast_type]
doc: Type of Jastrow [None| Mu | Qmckl] [j2e_type]
type: character*(32) type: character*(32)
doc: type of the 2e-Jastrow: [ none | rs-dft | rs-dft-murho | champ ]
interface: ezfio,provider,ocaml
default: rs-dft
[j1e_type]
type: character*(32)
doc: type of the 1e-Jastrow: [ none | gauss ]
interface: ezfio,provider,ocaml
default: none
[env_type]
type: character*(32)
doc: type of 1-body Jastrow: [ none | prod-gauss | sum-gauss | sum-slat | sum-quartic ]
interface: ezfio, provider, ocaml interface: ezfio, provider, ocaml
default: None default: sum-gauss
[jast_qmckl_type_nucl_num] [jast_qmckl_type_nucl_num]
doc: Number of different nuclei types in QMCkl jastrow doc: Number of different nuclei types in QMCkl jastrow
@ -64,6 +77,46 @@ type: double precision
size: (jastrow.jast_qmckl_c_vector_size) size: (jastrow.jast_qmckl_c_vector_size)
interface: ezfio, provider interface: ezfio, provider
[j1e_size]
type: integer
doc: number of functions per atom in 1e-Jastrow
interface: ezfio,provider,ocaml
default: 1
[j1e_coef]
type: double precision
doc: linear coef of functions in 1e-Jastrow
interface: ezfio
size: (jastrow.j1e_size,nuclei.nucl_num)
[j1e_expo]
type: double precision
doc: exponenets of functions in 1e-Jastrow
interface: ezfio
size: (jastrow.j1e_size,nuclei.nucl_num)
[env_expo]
type: double precision
doc: exponents of the 1-body Jastrow
interface: ezfio
size: (nuclei.nucl_num)
[env_coef]
type: double precision
doc: coefficients of the 1-body Jastrow
interface: ezfio
size: (nuclei.nucl_num)
[murho_type]
type: integer
doc: type of mu(rho) Jastrow
interface: ezfio, provider, ocaml
default: 0
[ng_fit_jast]
type: integer
doc: nb of Gaussians used to fit Jastrow fcts
interface: ezfio,provider,ocaml
default: 20

8
src/hamiltonian/j1b_pen.irp.f → plugins/local/jastrow/env_param.irp.f
View File

@ -18,7 +18,7 @@
! --- ! ---
if (mpi_master) then if (mpi_master) then
call ezfio_has_hamiltonian_env_expo(exists) call ezfio_has_jastrow_env_expo(exists)
endif endif
IRP_IF MPI_DEBUG IRP_IF MPI_DEBUG
@ -37,7 +37,7 @@
if (exists) then if (exists) then
if (mpi_master) then if (mpi_master) then
write(6,'(A)') '.. >>>>> [ IO READ: env_expo ] <<<<< ..' write(6,'(A)') '.. >>>>> [ IO READ: env_expo ] <<<<< ..'
call ezfio_get_hamiltonian_env_expo(env_expo) call ezfio_get_jastrow_env_expo(env_expo)
IRP_IF MPI IRP_IF MPI
call MPI_BCAST(env_expo, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr) call MPI_BCAST(env_expo, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then if (ierr /= MPI_SUCCESS) then
@ -54,7 +54,7 @@
! --- ! ---
if (mpi_master) then if (mpi_master) then
call ezfio_has_hamiltonian_env_coef(exists) call ezfio_has_jastrow_env_coef(exists)
endif endif
IRP_IF MPI_DEBUG IRP_IF MPI_DEBUG
@ -72,7 +72,7 @@
if (exists) then if (exists) then
if (mpi_master) then if (mpi_master) then
write(6,'(A)') '.. >>>>> [ IO READ: env_coef ] <<<<< ..' write(6,'(A)') '.. >>>>> [ IO READ: env_coef ] <<<<< ..'
call ezfio_get_hamiltonian_env_coef(env_coef) call ezfio_get_jastrow_env_coef(env_coef)
IRP_IF MPI IRP_IF MPI
call MPI_BCAST(env_coef, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr) call MPI_BCAST(env_coef, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then if (ierr /= MPI_SUCCESS) then

0
src/hamiltonian/fit_j.irp.f → plugins/local/jastrow/fit_j.irp.f
View File

0
src/hamiltonian/fit_potential.irp.f → plugins/local/jastrow/fit_potential.irp.f
View File

0
src/hamiltonian/fit_slat_gauss.irp.f → plugins/local/jastrow/fit_slat_gauss.irp.f
View File

8
src/hamiltonian/jast_1e_param.irp.f → plugins/local/jastrow/jast_1e_param.irp.f
View File

@ -20,7 +20,7 @@
! --- ! ---
if (mpi_master) then if (mpi_master) then
call ezfio_has_hamiltonian_j1e_expo(exists) call ezfio_has_jastrow_j1e_expo(exists)
endif endif
IRP_IF MPI_DEBUG IRP_IF MPI_DEBUG
@ -39,7 +39,7 @@
if (exists) then if (exists) then
if (mpi_master) then if (mpi_master) then
write(6,'(A)') '.. >>>>> [ IO READ: j1e_expo ] <<<<< ..' write(6,'(A)') '.. >>>>> [ IO READ: j1e_expo ] <<<<< ..'
call ezfio_get_hamiltonian_j1e_expo(j1e_expo) call ezfio_get_jastrow_j1e_expo(j1e_expo)
IRP_IF MPI IRP_IF MPI
call MPI_BCAST(j1e_expo, (j1e_size*nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr) call MPI_BCAST(j1e_expo, (j1e_size*nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then if (ierr /= MPI_SUCCESS) then
@ -54,7 +54,7 @@
! --- ! ---
if (mpi_master) then if (mpi_master) then
call ezfio_has_hamiltonian_j1e_coef(exists) call ezfio_has_jastrow_j1e_coef(exists)
endif endif
IRP_IF MPI_DEBUG IRP_IF MPI_DEBUG
@ -72,7 +72,7 @@
if (exists) then if (exists) then
if (mpi_master) then if (mpi_master) then
write(6,'(A)') '.. >>>>> [ IO READ: j1e_coef ] <<<<< ..' write(6,'(A)') '.. >>>>> [ IO READ: j1e_coef ] <<<<< ..'
call ezfio_get_hamiltonian_j1e_coef(j1e_coef) call ezfio_get_jastrow_j1e_coef(j1e_coef)
IRP_IF MPI IRP_IF MPI
call MPI_BCAST(j1e_coef, (j1e_size*nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr) call MPI_BCAST(j1e_coef, (j1e_size*nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then if (ierr /= MPI_SUCCESS) then

1
plugins/local/non_h_ints_mu/NEED
View File

@ -1,4 +1,5 @@
qmckl qmckl
hamiltonian
jastrow jastrow
ao_tc_eff_map ao_tc_eff_map
bi_ortho_mos bi_ortho_mos

14
plugins/local/non_h_ints_mu/debug_integ_jmu_modif.irp.f
View File

@ -29,7 +29,7 @@ program debug_integ_jmu_modif
!call test_vect_overlap_gauss_r12_ao() !call test_vect_overlap_gauss_r12_ao()
!call test_vect_overlap_gauss_r12_ao_with1s() !call test_vect_overlap_gauss_r12_ao_with1s()
!call test_Ir2_LinFcRSDFT_long_Du_0() !call test_Ir2_rsdft_long_Du_0()
end end
@ -731,17 +731,17 @@ end
! --- ! ---
subroutine test_Ir2_LinFcRSDFT_long_Du_0() subroutine test_Ir2_rsdft_long_Du_0()
implicit none implicit none
integer :: i, j, ipoint integer :: i, j, ipoint
double precision :: i_old, i_new double precision :: i_old, i_new
double precision :: acc_ij, acc_tot, eps_ij, normalz double precision :: acc_ij, acc_tot, eps_ij, normalz
print*, ' test_Ir2_LinFcRSDFT_long_Du_0 ...' print*, ' test_Ir2_rsdft_long_Du_0 ...'
PROVIDE v_ij_erf_rk_cst_mu_env PROVIDE v_ij_erf_rk_cst_mu_env
PROVIDE Ir2_LinFcRSDFT_long_Du_0 PROVIDE Ir2_rsdft_long_Du_0
eps_ij = 1d-10 eps_ij = 1d-10
acc_tot = 0.d0 acc_tot = 0.d0
@ -751,12 +751,12 @@ subroutine test_Ir2_LinFcRSDFT_long_Du_0()
do j = 1, ao_num do j = 1, ao_num
do i = 1, ao_num do i = 1, ao_num
i_old = v_ij_erf_rk_cst_mu_env (i,j,ipoint) i_old = v_ij_erf_rk_cst_mu_env(i,j,ipoint)
i_new = Ir2_LinFcRSDFT_long_Du_0(i,j,ipoint) i_new = Ir2_rsdft_long_Du_0 (i,j,ipoint)
acc_ij = dabs(i_old - i_new) acc_ij = dabs(i_old - i_new)
if(acc_ij .gt. eps_ij) then if(acc_ij .gt. eps_ij) then
print *, ' problem in Ir2_LinFcRSDFT_long_Du_0 on', i, j, ipoint print *, ' problem in Ir2_rsdft_long_Du_0 on', i, j, ipoint
print *, ' old integ = ', i_old print *, ' old integ = ', i_old
print *, ' new integ = ', i_new print *, ' new integ = ', i_new
print *, ' diff = ', acc_ij print *, ' diff = ', acc_ij

106
plugins/local/non_h_ints_mu/tc_integ.irp.f
View File

@ -125,22 +125,22 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
PROVIDE mu_erf PROVIDE mu_erf
PROVIDE env_type env_val env_grad PROVIDE env_type env_val env_grad
PROVIDE Ir2_LinFcRSDFT_long_Du_0 Ir2_LinFcRSDFT_long_Du_x Ir2_LinFcRSDFT_long_Du_y Ir2_LinFcRSDFT_long_Du_z Ir2_LinFcRSDFT_long_Du_2 PROVIDE Ir2_rsdft_long_Du_0 Ir2_rsdft_long_Du_x Ir2_rsdft_long_Du_y Ir2_rsdft_long_Du_z Ir2_rsdft_long_Du_2
PROVIDE Ir2_LinFcRSDFT_gauss_Du PROVIDE Ir2_rsdft_gauss_Du
tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf) tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
int2_grad1_u12_ao = 0.d0 int2_grad1_u12_ao = 0.d0
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, tmp1, tmp2, & !$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 tmp0_x, tmp0_y, tmp0_z, tmp1_x, tmp1_y, tmp1_z) &
!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, & !$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
!$OMP tmp_ct, env_val, env_grad, Ir2_LinFcRSDFT_long_Du_0, & !$OMP tmp_ct, env_val, env_grad, Ir2_rsdft_long_Du_0, &
!$OMP Ir2_LinFcRSDFT_long_Du_x, Ir2_LinFcRSDFT_long_Du_y, & !$OMP Ir2_rsdft_long_Du_x, Ir2_rsdft_long_Du_y, &
!$OMP Ir2_LinFcRSDFT_long_Du_z, Ir2_LinFcRSDFT_gauss_Du, & !$OMP Ir2_rsdft_long_Du_z, Ir2_rsdft_gauss_Du, &
!$OMP Ir2_LinFcRSDFT_long_Du_2, int2_grad1_u12_ao) !$OMP Ir2_rsdft_long_Du_2, int2_grad1_u12_ao)
!$OMP DO SCHEDULE (static) !$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
@ -166,11 +166,11 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
do j = 1, ao_num do j = 1, ao_num
do i = 1, ao_num do i = 1, ao_num
tmp2 = 0.5d0 * Ir2_LinFcRSDFT_long_Du_2(i,j,ipoint) - x * Ir2_LinFcRSDFT_long_Du_x(i,j,ipoint) - y * Ir2_LinFcRSDFT_long_Du_y(i,j,ipoint) - z * Ir2_LinFcRSDFT_long_Du_z(i,j,ipoint) tmp2 = 0.5d0 * Ir2_rsdft_long_Du_2(i,j,ipoint) - x * Ir2_rsdft_long_Du_x(i,j,ipoint) - y * Ir2_rsdft_long_Du_y(i,j,ipoint) - z * Ir2_rsdft_long_Du_z(i,j,ipoint)
int2_grad1_u12_ao(i,j,ipoint,1) = -Ir2_LinFcRSDFT_long_Du_0(i,j,ipoint) * tmp0_x + tmp1 * Ir2_LinFcRSDFT_long_Du_x(i,j,ipoint) - dx * tmp2 + tmp1_x * Ir2_LinFcRSDFT_gauss_Du(i,j,ipoint) int2_grad1_u12_ao(i,j,ipoint,1) = -Ir2_rsdft_long_Du_0(i,j,ipoint) * tmp0_x + tmp1 * Ir2_rsdft_long_Du_x(i,j,ipoint) - dx * tmp2 + tmp1_x * Ir2_rsdft_gauss_Du(i,j,ipoint)
int2_grad1_u12_ao(i,j,ipoint,2) = -Ir2_LinFcRSDFT_long_Du_0(i,j,ipoint) * tmp0_y + tmp1 * Ir2_LinFcRSDFT_long_Du_y(i,j,ipoint) - dy * tmp2 + tmp1_y * Ir2_LinFcRSDFT_gauss_Du(i,j,ipoint) int2_grad1_u12_ao(i,j,ipoint,2) = -Ir2_rsdft_long_Du_0(i,j,ipoint) * tmp0_y + tmp1 * Ir2_rsdft_long_Du_y(i,j,ipoint) - dy * tmp2 + tmp1_y * Ir2_rsdft_gauss_Du(i,j,ipoint)
int2_grad1_u12_ao(i,j,ipoint,3) = -Ir2_LinFcRSDFT_long_Du_0(i,j,ipoint) * tmp0_z + tmp1 * Ir2_LinFcRSDFT_long_Du_z(i,j,ipoint) - dz * tmp2 + tmp1_z * Ir2_LinFcRSDFT_gauss_Du(i,j,ipoint) int2_grad1_u12_ao(i,j,ipoint,3) = -Ir2_rsdft_long_Du_0(i,j,ipoint) * tmp0_z + tmp1 * Ir2_rsdft_long_Du_z(i,j,ipoint) - dz * tmp2 + tmp1_z * Ir2_rsdft_gauss_Du(i,j,ipoint)
enddo enddo
enddo enddo
enddo enddo
@ -217,7 +217,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
else else
FREE Ir2_LinFcRSDFT_long_Du_0 Ir2_LinFcRSDFT_long_Du_x Ir2_LinFcRSDFT_long_Du_y Ir2_LinFcRSDFT_long_Du_z Ir2_LinFcRSDFT_gauss_Du Ir2_LinFcRSDFT_long_Du_2 FREE Ir2_rsdft_long_Du_0 Ir2_rsdft_long_Du_x Ir2_rsdft_long_Du_y Ir2_rsdft_long_Du_z Ir2_rsdft_gauss_Du Ir2_rsdft_long_Du_2
endif ! j1e_type endif ! j1e_type
@ -440,28 +440,28 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
! !
! PROVIDE mu_erf ! PROVIDE mu_erf
! PROVIDE env_val env_grad ! PROVIDE env_val env_grad
! PROVIDE Ir2_LinFcRSDFT_short_Du2_0 Ir2_LinFcRSDFT_short_Du2_x Ir2_LinFcRSDFT_short_Du2_y Ir2_LinFcRSDFT_short_Du2_z Ir2_LinFcRSDFT_short_Du2_2 ! PROVIDE Ir2_rsdft_short_Du2_0 Ir2_rsdft_short_Du2_x Ir2_rsdft_short_Du2_y Ir2_rsdft_short_Du2_z Ir2_rsdft_short_Du2_2
! PROVIDE Ir2_LinFcRSDFT_long_Du2_0 Ir2_LinFcRSDFT_long_Du2_x Ir2_LinFcRSDFT_long_Du2_y Ir2_LinFcRSDFT_long_Du2_z Ir2_LinFcRSDFT_long_Du2_2 ! PROVIDE Ir2_rsdft_long_Du2_0 Ir2_rsdft_long_Du2_x Ir2_rsdft_long_Du2_y Ir2_rsdft_long_Du2_z Ir2_rsdft_long_Du2_2
! PROVIDE Ir2_LinFcRSDFT_gauss_Du2 ! PROVIDE Ir2_rsdft_gauss_Du2
! !
! tmp_ct = 1.d0 / (dsqrt(dacos(-1.d0)) * mu_erf) ! tmp_ct = 1.d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
! tmp_ct2 = tmp_ct * tmp_ct ! tmp_ct2 = tmp_ct * tmp_ct
! !
! int2_grad1_u12_square_ao = 0.d0 ! int2_grad1_u12_square_ao = 0.d0
! !
! !$OMP PARALLEL & ! !$OMP PARALLEL &
! !$OMP DEFAULT (NONE) & ! !$OMP DEFAULT (NONE) &
! !$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, dr2, & ! !$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, dr2, &
! !$OMP tmp1, tmp2, tmp3, tmp4, tmp5, tmp6, & ! !$OMP tmp1, tmp2, tmp3, tmp4, tmp5, tmp6, &
! !$OMP tmp0_x, tmp0_y, tmp0_z, tmp1_x, tmp1_y, tmp1_z) & ! !$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 SHARED (ao_num, n_points_final_grid, final_grid_points, &
! !$OMP tmp_ct, tmp_ct2, env_val, env_grad, & ! !$OMP tmp_ct, tmp_ct2, env_val, env_grad, &
! !$OMP Ir2_LinFcRSDFT_long_Du2_0, Ir2_LinFcRSDFT_long_Du2_x, & ! !$OMP Ir2_rsdft_long_Du2_0, Ir2_rsdft_long_Du2_x, &
! !$OMP Ir2_LinFcRSDFT_long_Du2_y, Ir2_LinFcRSDFT_long_Du2_z, & ! !$OMP Ir2_rsdft_long_Du2_y, Ir2_rsdft_long_Du2_z, &
! !$OMP Ir2_LinFcRSDFT_gauss_Du2, Ir2_LinFcRSDFT_long_Du2_2, & ! !$OMP Ir2_rsdft_gauss_Du2, Ir2_rsdft_long_Du2_2, &
! !$OMP Ir2_LinFcRSDFT_short_Du2_0, Ir2_LinFcRSDFT_short_Du2_x, & ! !$OMP Ir2_rsdft_short_Du2_0, Ir2_rsdft_short_Du2_x, &
! !$OMP Ir2_LinFcRSDFT_short_Du2_y, Ir2_LinFcRSDFT_short_Du2_z, & ! !$OMP Ir2_rsdft_short_Du2_y, Ir2_rsdft_short_Du2_z, &
! !$OMP Ir2_LinFcRSDFT_short_Du2_2, int2_grad1_u12_square_ao) ! !$OMP Ir2_rsdft_short_Du2_2, int2_grad1_u12_square_ao)
! !$OMP DO SCHEDULE (static) ! !$OMP DO SCHEDULE (static)
! do ipoint = 1, n_points_final_grid ! do ipoint = 1, n_points_final_grid
! !
@ -492,12 +492,12 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
! do j = 1, ao_num ! do j = 1, ao_num
! do i = 1, ao_num ! do i = 1, ao_num
! !
! tmp2 = tmp1_x * Ir2_LinFcRSDFT_long_Du2_x (i,j,ipoint) + tmp1_y * Ir2_LinFcRSDFT_long_Du2_y (i,j,ipoint) + tmp1_z * Ir2_LinFcRSDFT_long_Du2_z (i,j,ipoint) & ! tmp2 = tmp1_x * Ir2_rsdft_long_Du2_x (i,j,ipoint) + tmp1_y * Ir2_rsdft_long_Du2_y (i,j,ipoint) + tmp1_z * Ir2_rsdft_long_Du2_z (i,j,ipoint) &
! - tmp0_x * Ir2_LinFcRSDFT_short_Du2_x(i,j,ipoint) - tmp0_y * Ir2_LinFcRSDFT_short_Du2_y(i,j,ipoint) - tmp0_z * Ir2_LinFcRSDFT_short_Du2_z(i,j,ipoint) ! - tmp0_x * Ir2_rsdft_short_Du2_x(i,j,ipoint) - tmp0_y * Ir2_rsdft_short_Du2_y(i,j,ipoint) - tmp0_z * Ir2_rsdft_short_Du2_z(i,j,ipoint)
! !
! int2_grad1_u12_square_ao(i,j,ipoint) = tmp1 * Ir2_LinFcRSDFT_short_Du2_0(i,j,ipoint) + tmp2 + tmp3 * Ir2_LinFcRSDFT_short_Du2_2(i,j,ipoint) & ! int2_grad1_u12_square_ao(i,j,ipoint) = tmp1 * Ir2_rsdft_short_Du2_0(i,j,ipoint) + tmp2 + tmp3 * Ir2_rsdft_short_Du2_2(i,j,ipoint) &
! + tmp4 * Ir2_LinFcRSDFT_gauss_Du2(i,j,ipoint) - tmp5 * Ir2_LinFcRSDFT_long_Du2_0(i,j,ipoint) & ! + tmp4 * Ir2_rsdft_gauss_Du2(i,j,ipoint) - tmp5 * Ir2_rsdft_long_Du2_0(i,j,ipoint) &
! - tmp6 * Ir2_LinFcRSDFT_long_Du2_2(i,j,ipoint) ! - tmp6 * Ir2_rsdft_long_Du2_2(i,j,ipoint)
! enddo ! enddo
! enddo ! enddo
! enddo ! enddo
@ -524,17 +524,17 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
tmp_ct1 = 1.0d0 / (dsqrt(dacos(-1.d0)) * mu_erf) tmp_ct1 = 1.0d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
tmp_ct2 = 1.0d0 / (dble(elec_num) - 1.d0) tmp_ct2 = 1.0d0 / (dble(elec_num) - 1.d0)
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx1, dy1, dz1, & !$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx1, dy1, dz1, &
!$OMP dx2, dy2, dz2, dr12, tmp0, tmp1, tmp2, tmp3, tmp4, & !$OMP dx2, dy2, dz2, dr12, tmp0, tmp1, tmp2, tmp3, tmp4, &
!$OMP tmp0_x, tmp0_y, tmp0_z) & !$OMP tmp0_x, tmp0_y, tmp0_z) &
!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, & !$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
!$OMP tmp_ct1, tmp_ct2, env_val, env_grad, & !$OMP tmp_ct1, tmp_ct2, env_val, env_grad, &
!$OMP j1e_dx, j1e_dy, j1e_dz, & !$OMP j1e_dx, j1e_dy, j1e_dz, &
!$OMP Ir2_LinFcRSDFT_long_Du_0, Ir2_LinFcRSDFT_long_Du_2, & !$OMP Ir2_rsdft_long_Du_0, Ir2_rsdft_long_Du_2, &
!$OMP Ir2_LinFcRSDFT_long_Du_x, Ir2_LinFcRSDFT_long_Du_y, & !$OMP Ir2_rsdft_long_Du_x, Ir2_rsdft_long_Du_y, &
!$OMP Ir2_LinFcRSDFT_long_Du_z, Ir2_LinFcRSDFT_gauss_Du, & !$OMP Ir2_rsdft_long_Du_z, Ir2_rsdft_gauss_Du, &
!$OMP ao_overlap, int2_grad1_u12_square_ao) !$OMP ao_overlap, int2_grad1_u12_square_ao)
!$OMP DO SCHEDULE (static) !$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
@ -566,11 +566,11 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
do j = 1, ao_num do j = 1, ao_num
do i = 1, ao_num do i = 1, ao_num
tmp4 = tmp0_x * Ir2_LinFcRSDFT_long_Du_x(i,j,ipoint) + tmp0_y * Ir2_LinFcRSDFT_long_Du_y(i,j,ipoint) + tmp0_z * Ir2_LinFcRSDFT_long_Du_z(i,j,ipoint) tmp4 = tmp0_x * Ir2_rsdft_long_Du_x(i,j,ipoint) + tmp0_y * Ir2_rsdft_long_Du_y(i,j,ipoint) + tmp0_z * Ir2_rsdft_long_Du_z(i,j,ipoint)
int2_grad1_u12_square_ao(i,j,ipoint) = int2_grad1_u12_square_ao(i,j,ipoint) & int2_grad1_u12_square_ao(i,j,ipoint) = int2_grad1_u12_square_ao(i,j,ipoint) &
+ tmp0 * Ir2_LinFcRSDFT_long_Du_0(i,j,ipoint) - tmp4 + tmp1 * Ir2_LinFcRSDFT_long_Du_2(i,j,ipoint) & + tmp0 * Ir2_rsdft_long_Du_0(i,j,ipoint) - tmp4 + tmp1 * Ir2_rsdft_long_Du_2(i,j,ipoint) &
- tmp2 * Ir2_LinFcRSDFT_gauss_Du(i,j,ipoint) & - tmp2 * Ir2_rsdft_gauss_Du(i,j,ipoint) &
+ tmp3 * ao_overlap(i,j) + tmp3 * ao_overlap(i,j)
enddo enddo
enddo enddo
@ -578,7 +578,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
FREE Ir2_LinFcRSDFT_long_Du_0 Ir2_LinFcRSDFT_long_Du_x Ir2_LinFcRSDFT_long_Du_y Ir2_LinFcRSDFT_long_Du_z Ir2_LinFcRSDFT_gauss_Du Ir2_LinFcRSDFT_long_Du_2 FREE Ir2_rsdft_long_Du_0 Ir2_rsdft_long_Du_x Ir2_rsdft_long_Du_y Ir2_rsdft_long_Du_z Ir2_rsdft_gauss_Du Ir2_rsdft_long_Du_2
endif ! j1e_type endif ! j1e_type

1
plugins/local/non_h_ints_mu/total_tc_int.irp.f
View File

@ -36,6 +36,7 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
double precision, allocatable :: b_mat(:,:,:,:), c_mat(:,:,:) double precision, allocatable :: b_mat(:,:,:,:), c_mat(:,:,:)
double precision, external :: get_ao_two_e_integral double precision, external :: get_ao_two_e_integral
PROVIDe tc_integ_type
PROVIDE env_type PROVIDE env_type
PROVIDE j2e_type PROVIDE j2e_type
PROVIDE j1e_type PROVIDE j1e_type

61
src/hamiltonian/EZFIO.cfg
View File

@ -5,64 +5,3 @@ interface: ezfio,provider,ocaml
default: 0.5 default: 0.5
ezfio_name: mu_erf ezfio_name: mu_erf
[j2e_type]
type: character*(32)
doc: type of the 2e-Jastrow: [ rs-dft | rs-dft-murho | champ ]
interface: ezfio,provider,ocaml
default: lin-fc-rs-dft
[j1e_type]
type: character*(32)
doc: type of the 1e-Jastrow: [ none | gauss ]
interface: ezfio,provider,ocaml
default: none
[j1e_size]
type: integer
doc: number of functions per atom in 1e-Jastrow
interface: ezfio,provider,ocaml
default: 1
[j1e_coef]
type: double precision
doc: linear coef of functions in 1e-Jastrow
interface: ezfio
size: (hamiltonian.j1e_size,nuclei.nucl_num)
[j1e_expo]
type: double precision
doc: exponenets of functions in 1e-Jastrow
interface: ezfio
size: (hamiltonian.j1e_size,nuclei.nucl_num)
[env_type]
type: character*(32)
doc: type of 1-body Jastrow: [ prod-gauss | sum-gauss | sum-slat | sum-quartic ]
interface: ezfio, provider, ocaml
default: sum-gauss
[env_expo]
type: double precision
doc: exponents of the 1-body Jastrow
interface: ezfio
size: (nuclei.nucl_num)
[env_coef]
type: double precision
doc: coefficients of the 1-body Jastrow
interface: ezfio
size: (nuclei.nucl_num)
[murho_type]
type: integer
doc: type of mu(rho) Jastrow
interface: ezfio, provider, ocaml
default: 0
[ng_fit_jast]
type: integer
doc: nb of Gaussians used to fit Jastrow fcts
interface: ezfio,provider,ocaml
default: 20