diff --git a/plugins/local/ao_many_one_e_ints/lin_fc_rsdft.irp.f b/plugins/local/ao_many_one_e_ints/lin_fc_rsdft.irp.f index 8685e563..3483872b 100644 --- a/plugins/local/ao_many_one_e_ints/lin_fc_rsdft.irp.f +++ b/plugins/local/ao_many_one_e_ints/lin_fc_rsdft.irp.f @@ -1,21 +1,21 @@ ! --- - BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du_0, (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_rsdft_long_Du_y, (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_rsdft_long_Du_2, (ao_num, ao_num, n_points_final_grid)] + BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du_0, (ao_num, ao_num, n_points_final_grid)] +&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du_x, (ao_num, ao_num, n_points_final_grid)] +&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du_y, (ao_num, ao_num, n_points_final_grid)] +&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du_z, (ao_num, ao_num, n_points_final_grid)] +&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du_2, (ao_num, ao_num, n_points_final_grid)] BEGIN_DOC ! - ! Ir2_rsdft_long_Du_0 = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] + ! Ir2_Mu_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_x = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * x2 - ! 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_rsdft_long_Du_z = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * z2 + ! Ir2_Mu_long_Du_x = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * x2 + ! Ir2_Mu_long_Du_y = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * y2 + ! Ir2_Mu_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_2 = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * r2^2 + ! Ir2_Mu_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 @@ -32,7 +32,7 @@ PROVIDE List_env1s_size List_env1s_expo List_env1s_coef List_env1s_cent - print *, ' providing Ir2_rsdft_long_Du ...' + print *, ' providing Ir2_Mu_long_Du ...' call wall_time(wall0) !$OMP PARALLEL DEFAULT (NONE) & @@ -41,9 +41,9 @@ !$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_erf, & !$OMP List_env1s_size, List_env1s_expo, & !$OMP List_env1s_coef, List_env1s_cent, & - !$OMP Ir2_rsdft_long_Du_0, Ir2_rsdft_long_Du_x, & - !$OMP Ir2_rsdft_long_Du_y, Ir2_rsdft_long_Du_z, & - !$OMP Ir2_rsdft_long_Du_2) + !$OMP Ir2_Mu_long_Du_0, Ir2_Mu_long_Du_x, & + !$OMP Ir2_Mu_long_Du_y, Ir2_Mu_long_Du_z, & + !$OMP Ir2_Mu_long_Du_2) !$OMP DO 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)) enddo - Ir2_rsdft_long_Du_0(j,i,ipoint) = tmp_Du_0 - Ir2_rsdft_long_Du_x(j,i,ipoint) = tmp_Du_x - Ir2_rsdft_long_Du_y(j,i,ipoint) = tmp_Du_y - Ir2_rsdft_long_Du_z(j,i,ipoint) = tmp_Du_z - Ir2_rsdft_long_Du_2(j,i,ipoint) = tmp_Du_2 + Ir2_Mu_long_Du_0(j,i,ipoint) = tmp_Du_0 + Ir2_Mu_long_Du_x(j,i,ipoint) = tmp_Du_x + Ir2_Mu_long_Du_y(j,i,ipoint) = tmp_Du_y + Ir2_Mu_long_Du_z(j,i,ipoint) = tmp_Du_z + Ir2_Mu_long_Du_2(j,i,ipoint) = tmp_Du_2 enddo enddo enddo @@ -95,27 +95,27 @@ do ipoint = 1, n_points_final_grid do i = 2, ao_num do j = 1, i-1 - Ir2_rsdft_long_Du_0(j,i,ipoint) = Ir2_rsdft_long_Du_0(i,j,ipoint) - Ir2_rsdft_long_Du_x(j,i,ipoint) = Ir2_rsdft_long_Du_x(i,j,ipoint) - Ir2_rsdft_long_Du_y(j,i,ipoint) = Ir2_rsdft_long_Du_y(i,j,ipoint) - Ir2_rsdft_long_Du_z(j,i,ipoint) = Ir2_rsdft_long_Du_z(i,j,ipoint) - Ir2_rsdft_long_Du_2(j,i,ipoint) = Ir2_rsdft_long_Du_2(i,j,ipoint) + Ir2_Mu_long_Du_0(j,i,ipoint) = Ir2_Mu_long_Du_0(i,j,ipoint) + Ir2_Mu_long_Du_x(j,i,ipoint) = Ir2_Mu_long_Du_x(i,j,ipoint) + Ir2_Mu_long_Du_y(j,i,ipoint) = Ir2_Mu_long_Du_y(i,j,ipoint) + Ir2_Mu_long_Du_z(j,i,ipoint) = Ir2_Mu_long_Du_z(i,j,ipoint) + Ir2_Mu_long_Du_2(j,i,ipoint) = Ir2_Mu_long_Du_2(i,j,ipoint) enddo enddo enddo call wall_time(wall1) - print*, ' wall time for Ir2_rsdft_long_Du (min) = ', (wall1 - wall0) / 60.d0 + print*, ' wall time for Ir2_Mu_long_Du (min) = ', (wall1 - wall0) / 60.d0 END_PROVIDER ! --- -BEGIN_PROVIDER [double precision, Ir2_rsdft_gauss_Du, (ao_num, ao_num, n_points_final_grid)] +BEGIN_PROVIDER [double precision, Ir2_Mu_gauss_Du, (ao_num, ao_num, n_points_final_grid)] BEGIN_DOC ! - ! Ir2_rsdft_gauss_Du = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) e^{-(mu r_12)^2} + ! Ir2_Mu_gauss_Du = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) e^{-(mu r_12)^2} ! END_DOC @@ -136,7 +136,7 @@ BEGIN_PROVIDER [double precision, Ir2_rsdft_gauss_Du, (ao_num, ao_num, n_points_ PROVIDE List_env1s_size List_env1s_expo List_env1s_coef List_env1s_cent - print *, ' providing Ir2_rsdft_gauss_Du ...' + print *, ' providing Ir2_Mu_gauss_Du ...' call wall_time(wall0) mu_sq = mu_erf * mu_erf @@ -147,7 +147,7 @@ BEGIN_PROVIDER [double precision, Ir2_rsdft_gauss_Du, (ao_num, ao_num, n_points_ !$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_sq, & !$OMP List_env1s_size, List_env1s_expo, & !$OMP List_env1s_coef, List_env1s_cent, & - !$OMP Ir2_rsdft_gauss_Du) + !$OMP Ir2_Mu_gauss_Du) !$OMP DO do ipoint = 1, n_points_final_grid @@ -186,7 +186,7 @@ BEGIN_PROVIDER [double precision, Ir2_rsdft_gauss_Du, (ao_num, ao_num, n_points_ tmp_Du += coef * overlap_gauss_r12_ao(B_center, beta, j, i) enddo - Ir2_rsdft_gauss_Du(j,i,ipoint) = tmp_Du + Ir2_Mu_gauss_Du(j,i,ipoint) = tmp_Du enddo enddo enddo @@ -197,33 +197,33 @@ BEGIN_PROVIDER [double precision, Ir2_rsdft_gauss_Du, (ao_num, ao_num, n_points_ do i = 2, ao_num do j = 1, i-1 - Ir2_rsdft_gauss_Du(j,i,ipoint) = Ir2_rsdft_gauss_Du(i,j,ipoint) + Ir2_Mu_gauss_Du(j,i,ipoint) = Ir2_Mu_gauss_Du(i,j,ipoint) enddo enddo enddo call wall_time(wall1) - print*, ' wall time for Ir2_rsdft_gauss_Du (min) = ', (wall1 - wall0) / 60.d0 + print*, ' wall time for Ir2_Mu_gauss_Du (min) = ', (wall1 - wall0) / 60.d0 END_PROVIDER ! --- - BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du2_0, (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_rsdft_long_Du2_y, (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_rsdft_long_Du2_2, (ao_num, ao_num, n_points_final_grid)] + BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du2_0, (ao_num, ao_num, n_points_final_grid)] +&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du2_x, (ao_num, ao_num, n_points_final_grid)] +&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du2_y, (ao_num, ao_num, n_points_final_grid)] +&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du2_z, (ao_num, ao_num, n_points_final_grid)] +&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du2_2, (ao_num, ao_num, n_points_final_grid)] BEGIN_DOC ! - ! 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_Mu_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_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_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_z = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * z2 + ! Ir2_Mu_long_Du2_x = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * x2 + ! Ir2_Mu_long_Du2_y = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * y2 + ! Ir2_Mu_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_2 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * r2^2 + ! Ir2_Mu_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 @@ -242,7 +242,7 @@ END_PROVIDER PROVIDE final_grid_points PROVIDE List_env1s_square_size List_env1s_square_expo List_env1s_square_coef List_env1s_square_cent - print *, ' providing Ir2_rsdft_long_Du2 ...' + print *, ' providing Ir2_Mu_long_Du2 ...' call wall_time(wall0) mu_sq = mu_erf * mu_erf @@ -255,9 +255,9 @@ END_PROVIDER !$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 List_env1s_square_coef, List_env1s_square_cent, & - !$OMP Ir2_rsdft_long_Du2_0, Ir2_rsdft_long_Du2_x, & - !$OMP Ir2_rsdft_long_Du2_y, Ir2_rsdft_long_Du2_z, & - !$OMP Ir2_rsdft_long_Du2_2) + !$OMP Ir2_Mu_long_Du2_0, Ir2_Mu_long_Du2_x, & + !$OMP Ir2_Mu_long_Du2_y, Ir2_Mu_long_Du2_z, & + !$OMP Ir2_Mu_long_Du2_2) !$OMP DO 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)) enddo - Ir2_rsdft_long_Du2_0(j,i,ipoint) = tmp_Du2_0 - Ir2_rsdft_long_Du2_x(j,i,ipoint) = tmp_Du2_x - Ir2_rsdft_long_Du2_y(j,i,ipoint) = tmp_Du2_y - Ir2_rsdft_long_Du2_z(j,i,ipoint) = tmp_Du2_z - Ir2_rsdft_long_Du2_2(j,i,ipoint) = tmp_Du2_2 + Ir2_Mu_long_Du2_0(j,i,ipoint) = tmp_Du2_0 + Ir2_Mu_long_Du2_x(j,i,ipoint) = tmp_Du2_x + Ir2_Mu_long_Du2_y(j,i,ipoint) = tmp_Du2_y + Ir2_Mu_long_Du2_z(j,i,ipoint) = tmp_Du2_z + Ir2_Mu_long_Du2_2(j,i,ipoint) = tmp_Du2_2 enddo enddo enddo @@ -324,27 +324,27 @@ END_PROVIDER do ipoint = 1, n_points_final_grid do i = 2, ao_num do j = 1, i-1 - Ir2_rsdft_long_Du2_0(j,i,ipoint) = Ir2_rsdft_long_Du2_0(i,j,ipoint) - Ir2_rsdft_long_Du2_x(j,i,ipoint) = Ir2_rsdft_long_Du2_x(i,j,ipoint) - Ir2_rsdft_long_Du2_y(j,i,ipoint) = Ir2_rsdft_long_Du2_y(i,j,ipoint) - Ir2_rsdft_long_Du2_z(j,i,ipoint) = Ir2_rsdft_long_Du2_z(i,j,ipoint) - Ir2_rsdft_long_Du2_2(j,i,ipoint) = Ir2_rsdft_long_Du2_2(i,j,ipoint) + Ir2_Mu_long_Du2_0(j,i,ipoint) = Ir2_Mu_long_Du2_0(i,j,ipoint) + Ir2_Mu_long_Du2_x(j,i,ipoint) = Ir2_Mu_long_Du2_x(i,j,ipoint) + Ir2_Mu_long_Du2_y(j,i,ipoint) = Ir2_Mu_long_Du2_y(i,j,ipoint) + Ir2_Mu_long_Du2_z(j,i,ipoint) = Ir2_Mu_long_Du2_z(i,j,ipoint) + Ir2_Mu_long_Du2_2(j,i,ipoint) = Ir2_Mu_long_Du2_2(i,j,ipoint) enddo enddo enddo call wall_time(wall1) - print*, ' wall time for Ir2_rsdft_long_Du2 (min) = ', (wall1 - wall0) / 60.d0 + print*, ' wall time for Ir2_Mu_long_Du2 (min) = ', (wall1 - wall0) / 60.d0 END_PROVIDER ! --- -BEGIN_PROVIDER [double precision, Ir2_rsdft_gauss_Du2, (ao_num, ao_num, n_points_final_grid)] +BEGIN_PROVIDER [double precision, Ir2_Mu_gauss_Du2, (ao_num, ao_num, n_points_final_grid)] BEGIN_DOC ! - ! Ir2_rsdft_gauss_Du2 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 e^{-(mu r_12)^2} + ! Ir2_Mu_gauss_Du2 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 e^{-(mu r_12)^2} ! END_DOC @@ -365,7 +365,7 @@ BEGIN_PROVIDER [double precision, Ir2_rsdft_gauss_Du2, (ao_num, ao_num, n_points PROVIDE List_env1s_square_size List_env1s_square_expo List_env1s_square_coef List_env1s_square_cent - print *, ' providing Ir2_rsdft_gauss_Du2 ...' + print *, ' providing Ir2_Mu_gauss_Du2 ...' call wall_time(wall0) mu_sq = 2.d0 * mu_erf * mu_erf @@ -376,7 +376,7 @@ BEGIN_PROVIDER [double precision, Ir2_rsdft_gauss_Du2, (ao_num, ao_num, n_points !$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_coef, List_env1s_square_cent, & - !$OMP Ir2_rsdft_gauss_Du2) + !$OMP Ir2_Mu_gauss_Du2) !$OMP DO do ipoint = 1, n_points_final_grid @@ -415,7 +415,7 @@ BEGIN_PROVIDER [double precision, Ir2_rsdft_gauss_Du2, (ao_num, ao_num, n_points tmp_Du2 += coef * overlap_gauss_r12_ao(B_center, beta, j, i) enddo - Ir2_rsdft_gauss_Du2(j,i,ipoint) = tmp_Du2 + Ir2_Mu_gauss_Du2(j,i,ipoint) = tmp_Du2 enddo enddo enddo @@ -426,33 +426,33 @@ BEGIN_PROVIDER [double precision, Ir2_rsdft_gauss_Du2, (ao_num, ao_num, n_points do i = 2, ao_num do j = 1, i-1 - Ir2_rsdft_gauss_Du2(j,i,ipoint) = Ir2_rsdft_gauss_Du2(i,j,ipoint) + Ir2_Mu_gauss_Du2(j,i,ipoint) = Ir2_Mu_gauss_Du2(i,j,ipoint) enddo enddo enddo call wall_time(wall1) - print*, ' wall time for Ir2_rsdft_gauss_Du2 (min) = ', (wall1 - wall0) / 60.d0 + print*, ' wall time for Ir2_Mu_gauss_Du2 (min) = ', (wall1 - wall0) / 60.d0 END_PROVIDER ! --- - BEGIN_PROVIDER [double precision, Ir2_rsdft_short_Du2_0, (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_rsdft_short_Du2_y, (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_rsdft_short_Du2_2, (ao_num, ao_num, n_points_final_grid)] + BEGIN_PROVIDER [double precision, Ir2_Mu_short_Du2_0, (ao_num, ao_num, n_points_final_grid)] +&BEGIN_PROVIDER [double precision, Ir2_Mu_short_Du2_x, (ao_num, ao_num, n_points_final_grid)] +&BEGIN_PROVIDER [double precision, Ir2_Mu_short_Du2_y, (ao_num, ao_num, n_points_final_grid)] +&BEGIN_PROVIDER [double precision, Ir2_Mu_short_Du2_z, (ao_num, ao_num, n_points_final_grid)] +&BEGIN_PROVIDER [double precision, Ir2_Mu_short_Du2_2, (ao_num, ao_num, n_points_final_grid)] BEGIN_DOC ! - ! Ir2_rsdft_short_Du2_0 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 + ! Ir2_Mu_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_x = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * x2 - ! 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_rsdft_short_Du2_z = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * z2 + ! Ir2_Mu_short_Du2_x = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * x2 + ! Ir2_Mu_short_Du2_y = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * y2 + ! Ir2_Mu_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_2 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * r2^2 + ! Ir2_Mu_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 @@ -470,7 +470,7 @@ END_PROVIDER 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 - print *, ' providing Ir2_rsdft_short_Du2 ...' + print *, ' providing Ir2_Mu_short_Du2 ...' call wall_time(wall0) !$OMP PARALLEL DEFAULT (NONE) & @@ -482,9 +482,9 @@ END_PROVIDER !$OMP ng_fit_jast, expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, & !$OMP List_env1s_square_size, List_env1s_square_expo, & !$OMP List_env1s_square_coef, List_env1s_square_cent, & - !$OMP Ir2_rsdft_short_Du2_0, Ir2_rsdft_short_Du2_x, & - !$OMP Ir2_rsdft_short_Du2_y, Ir2_rsdft_short_Du2_z, & - !$OMP Ir2_rsdft_short_Du2_2) + !$OMP Ir2_Mu_short_Du2_0, Ir2_Mu_short_Du2_x, & + !$OMP Ir2_Mu_short_Du2_y, Ir2_Mu_short_Du2_z, & + !$OMP Ir2_Mu_short_Du2_2) !$OMP DO do ipoint = 1, n_points_final_grid @@ -542,11 +542,11 @@ END_PROVIDER enddo ! i_1s enddo ! i_fit - Ir2_rsdft_short_Du2_0(j,i,ipoint) = tmp_Du2_0 - Ir2_rsdft_short_Du2_x(j,i,ipoint) = tmp_Du2_x - Ir2_rsdft_short_Du2_y(j,i,ipoint) = tmp_Du2_y - Ir2_rsdft_short_Du2_z(j,i,ipoint) = tmp_Du2_z - Ir2_rsdft_short_Du2_2(j,i,ipoint) = tmp_Du2_2 + Ir2_Mu_short_Du2_0(j,i,ipoint) = tmp_Du2_0 + Ir2_Mu_short_Du2_x(j,i,ipoint) = tmp_Du2_x + Ir2_Mu_short_Du2_y(j,i,ipoint) = tmp_Du2_y + Ir2_Mu_short_Du2_z(j,i,ipoint) = tmp_Du2_z + Ir2_Mu_short_Du2_2(j,i,ipoint) = tmp_Du2_2 enddo ! j enddo ! i enddo ! ipoint @@ -556,17 +556,17 @@ END_PROVIDER do ipoint = 1, n_points_final_grid do i = 2, ao_num do j = 1, i-1 - Ir2_rsdft_short_Du2_0(j,i,ipoint) = Ir2_rsdft_short_Du2_0(i,j,ipoint) - Ir2_rsdft_short_Du2_x(j,i,ipoint) = Ir2_rsdft_short_Du2_x(i,j,ipoint) - Ir2_rsdft_short_Du2_y(j,i,ipoint) = Ir2_rsdft_short_Du2_y(i,j,ipoint) - Ir2_rsdft_short_Du2_z(j,i,ipoint) = Ir2_rsdft_short_Du2_z(i,j,ipoint) - Ir2_rsdft_short_Du2_2(j,i,ipoint) = Ir2_rsdft_short_Du2_2(i,j,ipoint) + Ir2_Mu_short_Du2_0(j,i,ipoint) = Ir2_Mu_short_Du2_0(i,j,ipoint) + Ir2_Mu_short_Du2_x(j,i,ipoint) = Ir2_Mu_short_Du2_x(i,j,ipoint) + Ir2_Mu_short_Du2_y(j,i,ipoint) = Ir2_Mu_short_Du2_y(i,j,ipoint) + Ir2_Mu_short_Du2_z(j,i,ipoint) = Ir2_Mu_short_Du2_z(i,j,ipoint) + Ir2_Mu_short_Du2_2(j,i,ipoint) = Ir2_Mu_short_Du2_2(i,j,ipoint) enddo enddo enddo call wall_time(wall1) - print*, ' wall time for Ir2_rsdft_short_Du2 (min) = ', (wall1 - wall0) / 60.d0 + print*, ' wall time for Ir2_Mu_short_Du2 (min) = ', (wall1 - wall0) / 60.d0 END_PROVIDER diff --git a/plugins/local/ao_many_one_e_ints/listj1b.irp.f b/plugins/local/ao_many_one_e_ints/listj1b.irp.f index 845b93d7..2b049943 100644 --- a/plugins/local/ao_many_one_e_ints/listj1b.irp.f +++ b/plugins/local/ao_many_one_e_ints/listj1b.irp.f @@ -7,11 +7,11 @@ BEGIN_PROVIDER [integer, List_env1s_size] PROVIDE env_type - if(env_type .eq. "prod-gauss") then + if(env_type .eq. "Prod_Gauss") then List_env1s_size = 2**nucl_num - elseif(env_type .eq. "sum-gauss") then + elseif(env_type .eq. "Sum_Gauss") then List_env1s_size = nucl_num + 1 @@ -67,7 +67,7 @@ END_PROVIDER List_env1s_expo = 0.d0 List_env1s_cent = 0.d0 - if(env_type .eq. "prod-gauss") then + if(env_type .eq. "Prod_Gauss") then do i = 1, List_env1s_size @@ -121,7 +121,7 @@ END_PROVIDER List_env1s_coef(i) = (-1.d0)**dble(phase) * dexp(-List_env1s_coef(i)) enddo - elseif(env_type .eq. "sum-gauss") then + elseif(env_type .eq. "Sum_Gauss") then List_env1s_coef( 1) = 1.d0 List_env1s_expo( 1) = 0.d0 @@ -150,11 +150,11 @@ BEGIN_PROVIDER [integer, List_env1s_square_size] implicit none double precision :: tmp - if(env_type .eq. "prod-gauss") then + if(env_type .eq. "Prod_Gauss") then List_env1s_square_size = 3**nucl_num - elseif(env_type .eq. "sum-gauss") then + elseif(env_type .eq. "Sum_Gauss") then tmp = 0.5d0 * dble(nucl_num) * (dble(nucl_num) + 3.d0) List_env1s_square_size = int(tmp) + 1 @@ -224,7 +224,7 @@ END_PROVIDER List_env1s_square_expo = 0.d0 List_env1s_square_cent = 0.d0 - if(env_type .eq. "prod-gauss") then + if(env_type .eq. "Prod_Gauss") then do i = 1, List_env1s_square_size @@ -280,7 +280,7 @@ END_PROVIDER List_env1s_square_coef(i) = (-1.d0)**dble(phase) * facto * dexp(-List_env1s_square_coef(i)) enddo - elseif(env_type .eq. "sum-gauss") then + elseif(env_type .eq. "Sum_Gauss") then ii = 1 List_env1s_square_coef( ii) = 1.d0 diff --git a/plugins/local/jastrow/EZFIO.cfg b/plugins/local/jastrow/EZFIO.cfg index 8f05eb01..2eac6aa2 100644 --- a/plugins/local/jastrow/EZFIO.cfg +++ b/plugins/local/jastrow/EZFIO.cfg @@ -1,21 +1,21 @@ [j2e_type] type: character*(32) -doc: type of the 2e-Jastrow: [ none | rs-dft | rs-dft-murho | champ ] +doc: type of the 2e-Jastrow: [ None | Mu | Mur | Qmckl ] interface: ezfio,provider,ocaml -default: rs-dft +default: Mu [j1e_type] type: character*(32) -doc: type of the 1e-Jastrow: [ none | gauss ] +doc: type of the 1e-Jastrow: [ None | Gauss | Charge_Harmonizer ] interface: ezfio,provider,ocaml -default: none +default: None [env_type] type: character*(32) -doc: type of 1-body Jastrow: [ none | prod-gauss | sum-gauss | sum-slat | sum-quartic ] +doc: type of 1-body Jastrow: [ None | Prod_Gauss | Sum_Gauss | Sum_Slat | Sum_Quartic ] interface: ezfio, provider, ocaml -default: sum-gauss +default: Sum_Gauss [jast_qmckl_type_nucl_num] doc: Number of different nuclei types in QMCkl jastrow diff --git a/plugins/local/jastrow/README.md b/plugins/local/jastrow/README.md index 0b74b6c6..f7ea8e02 100644 --- a/plugins/local/jastrow/README.md +++ b/plugins/local/jastrow/README.md @@ -11,7 +11,7 @@ The main keywords are: 1. **none:** No 2e-Jastrow is used. -2. **rs-dft:** 2e-Jastrow inspired by Range Separated Density Functional Theory. It has the following shape: +2. **Mu:** 2e-Jastrow inspired by Range Separated Density Functional Theory. It has the following shape:

@@ -30,12 +30,12 @@ The 2-electron Jastrow is multiplied by an envelope \(v\): - if `env_type` is **none**: No envelope is used. -- if `env_type` is **prod-gauss**: +- if `env_type` is **Prod_Gauss**:

-- if `env_type` is **sum-gauss**: +- if `env_type` is **Sum_Gauss**:

@@ -52,7 +52,7 @@ The 1-electron Jastrow used is: - if `j1e_type` is **none**: No one-electron Jastrow is used. -- if `j1e_type` is **gauss**: We use +- if `j1e_type` is **Gauss**: We use

@@ -60,7 +60,7 @@ The 1-electron Jastrow used is: are defined by the tables `j1e_coef` and `j1e_expo`, respectively. -- if `j1e_type` is **charge-harmonizer**: The one-electron Jastrow factor aims to offset the adverse impact of modifying the charge density induced by the two-electron factor +- if `j1e_type` is **Charge_Harmonizer**: The one-electron Jastrow factor aims to offset the adverse impact of modifying the charge density induced by the two-electron factor

diff --git a/plugins/local/non_h_ints_mu/debug_integ_jmu_modif.irp.f b/plugins/local/non_h_ints_mu/debug_integ_jmu_modif.irp.f index 515b6da5..8d3a163c 100644 --- a/plugins/local/non_h_ints_mu/debug_integ_jmu_modif.irp.f +++ b/plugins/local/non_h_ints_mu/debug_integ_jmu_modif.irp.f @@ -29,7 +29,7 @@ program debug_integ_jmu_modif !call test_vect_overlap_gauss_r12_ao() !call test_vect_overlap_gauss_r12_ao_with1s() - !call test_Ir2_rsdft_long_Du_0() + !call test_Ir2_Mu_long_Du_0() end @@ -731,17 +731,17 @@ end ! --- -subroutine test_Ir2_rsdft_long_Du_0() +subroutine test_Ir2_Mu_long_Du_0() implicit none integer :: i, j, ipoint double precision :: i_old, i_new double precision :: acc_ij, acc_tot, eps_ij, normalz - print*, ' test_Ir2_rsdft_long_Du_0 ...' + print*, ' test_Ir2_Mu_long_Du_0 ...' PROVIDE v_ij_erf_rk_cst_mu_env - PROVIDE Ir2_rsdft_long_Du_0 + PROVIDE Ir2_Mu_long_Du_0 eps_ij = 1d-10 acc_tot = 0.d0 @@ -752,11 +752,11 @@ subroutine test_Ir2_rsdft_long_Du_0() do i = 1, ao_num i_old = v_ij_erf_rk_cst_mu_env(i,j,ipoint) - i_new = Ir2_rsdft_long_Du_0 (i,j,ipoint) + i_new = Ir2_Mu_long_Du_0 (i,j,ipoint) acc_ij = dabs(i_old - i_new) if(acc_ij .gt. eps_ij) then - print *, ' problem in Ir2_rsdft_long_Du_0 on', i, j, ipoint + print *, ' problem in Ir2_Mu_long_Du_0 on', i, j, ipoint print *, ' old integ = ', i_old print *, ' new integ = ', i_new print *, ' diff = ', acc_ij diff --git a/plugins/local/non_h_ints_mu/grad_squared_manu.irp.f b/plugins/local/non_h_ints_mu/grad_squared_manu.irp.f index f4056c32..8bfddf7e 100644 --- a/plugins/local/non_h_ints_mu/grad_squared_manu.irp.f +++ b/plugins/local/non_h_ints_mu/grad_squared_manu.irp.f @@ -267,7 +267,7 @@ BEGIN_PROVIDER [double precision, grad12_j12_test, (ao_num, ao_num, n_points_fin print*, ' providing grad12_j12_test ...' call wall_time(time0) - if((j2e_type .eq. "rs-dft") .and. (env_type .eq. "prod-gauss")) then + if((j2e_type .eq. "Mu") .and. (env_type .eq. "Prod_Gauss")) then do ipoint = 1, n_points_final_grid tmp1 = env_val(ipoint) diff --git a/plugins/local/non_h_ints_mu/j12_nucl_utils.irp.f b/plugins/local/non_h_ints_mu/j12_nucl_utils.irp.f index 528b5e13..40b55ee0 100644 --- a/plugins/local/non_h_ints_mu/j12_nucl_utils.irp.f +++ b/plugins/local/non_h_ints_mu/j12_nucl_utils.irp.f @@ -8,7 +8,7 @@ BEGIN_PROVIDER [double precision, env_val, (n_points_final_grid)] double precision :: x, y, z, dx, dy, dz double precision :: a, d, e, fact_r - if(env_type .eq. "prod-gauss") then + if(env_type .eq. "Prod_Gauss") then ! v(r) = \Pi_{a} [1 - \exp(-\alpha_a (r - r_a)^2)] @@ -33,7 +33,7 @@ BEGIN_PROVIDER [double precision, env_val, (n_points_final_grid)] env_val(ipoint) = fact_r enddo - elseif(env_type .eq. "sum-gauss") then + elseif(env_type .eq. "Sum_Gauss") then ! v(r) = 1 - \sum_{a} \beta_a \exp(-\alpha_a (r - r_a)^2) @@ -77,7 +77,7 @@ BEGIN_PROVIDER [double precision, env_grad, (3, n_points_final_grid)] double precision :: fact_x, fact_y, fact_z double precision :: ax_der, ay_der, az_der, a_expo - if(env_type .eq. "prod-gauss") then + if(env_type .eq. "Prod_Gauss") then ! v(r) = \Pi_{a} [1 - \exp(-\alpha_a (r - r_a)^2)] @@ -121,7 +121,7 @@ BEGIN_PROVIDER [double precision, env_grad, (3, n_points_final_grid)] env_grad(3,ipoint) = fact_z enddo - elseif(env_type .eq. "sum-gauss") then + elseif(env_type .eq. "Sum_Gauss") then ! v(r) = 1 - \sum_{a} \beta_a \exp(-\alpha_a (r - r_a)^2) @@ -176,7 +176,7 @@ END_PROVIDER PROVIDE List_env1s_square_coef List_env1s_square_expo List_env1s_square_cent - if((env_type .eq. "prod-gauss") .or. (env_type .eq. "sum-gauss")) then + if((env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss")) then do ipoint = 1, n_points_final_grid diff --git a/plugins/local/non_h_ints_mu/jast_1e.irp.f b/plugins/local/non_h_ints_mu/jast_1e.irp.f index e6a692b5..96275887 100644 --- a/plugins/local/non_h_ints_mu/jast_1e.irp.f +++ b/plugins/local/non_h_ints_mu/jast_1e.irp.f @@ -14,11 +14,11 @@ BEGIN_PROVIDER [double precision, j1e_val, (n_points_final_grid)] call wall_time(time0) print*, ' providing j1e_val ...' - if(j1e_type .eq. "none") then + if(j1e_type .eq. "None") then j1e_val = 0.d0 - elseif(j1e_type .eq. "gauss") then + elseif(j1e_type .eq. "Gauss") then ! \sum_{A} \sum_p c_{p_A} \exp(-\alpha_{p_A} (r - R_A)^2) @@ -81,13 +81,13 @@ END_PROVIDER call wall_time(time0) print*, ' providing j1e_grad ...' - if(j1e_type .eq. "none") then + if(j1e_type .eq. "None") then j1e_gradx = 0.d0 j1e_grady = 0.d0 j1e_gradz = 0.d0 - elseif(j1e_type .eq. "gauss") then + elseif(j1e_type .eq. "Gauss") then ! - \sum_{A} (r - R_A) \sum_p c_{p_A} \exp(-\alpha_{p_A} (r - R_A)^2) @@ -126,7 +126,7 @@ END_PROVIDER j1e_gradz(ipoint) = 2.d0 * tmp_z enddo - elseif(j1e_type .eq. "charge-harmonizer") then + 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) @@ -180,11 +180,11 @@ BEGIN_PROVIDER [double precision, j1e_lapl, (n_points_final_grid)] double precision :: x, y, z, dx, dy, dz, d2 double precision :: a, c, g, tmp - if(j1e_type .eq. "none") then + if(j1e_type .eq. "None") then j1e_lapl = 0.d0 - elseif(j1e_type .eq. "gauss") then + elseif(j1e_type .eq. "Gauss") then ! - \sum_{A} (r - R_A) \sum_p c_{p_A} \exp(-\alpha_{p_A} (r - R_A)^2) diff --git a/plugins/local/non_h_ints_mu/jast_1e_utils.irp.f b/plugins/local/non_h_ints_mu/jast_1e_utils.irp.f index 2cfde97a..1e95f80a 100644 --- a/plugins/local/non_h_ints_mu/jast_1e_utils.irp.f +++ b/plugins/local/non_h_ints_mu/jast_1e_utils.irp.f @@ -41,7 +41,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_f ! --- - if((j2e_type .eq. "rs-dft") .and. (env_type .eq. "none")) then + if((j2e_type .eq. "Mu") .and. (env_type .eq. "None")) then PROVIDE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu @@ -68,7 +68,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_f !$OMP END DO !$OMP END PARALLEL - elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "prod-gauss")) then + 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 @@ -101,12 +101,12 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_f !$OMP END DO !$OMP END PARALLEL - elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "sum-gauss")) then + elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Sum_Gauss")) then PROVIDE mu_erf PROVIDE env_type env_val env_grad - 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_rsdft_gauss_Du + 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) @@ -117,10 +117,10 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_f !$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, tmp1, tmp2, & !$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_rsdft_long_Du_0, & - !$OMP Ir2_rsdft_long_Du_x, Ir2_rsdft_long_Du_y, & - !$OMP Ir2_rsdft_long_Du_z, Ir2_rsdft_gauss_Du, & - !$OMP Ir2_rsdft_long_Du_2, int2_grad1_u2b_ao) + !$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, & + !$OMP Ir2_Mu_long_Du_2, int2_grad1_u2b_ao) !$OMP DO SCHEDULE (static) do ipoint = 1, n_points_final_grid @@ -146,11 +146,11 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_f do j = 1, ao_num do i = 1, ao_num - 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) + 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_u2b_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_u2b_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_u2b_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) + int2_grad1_u2b_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_u2b_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_u2b_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 diff --git a/plugins/local/non_h_ints_mu/jast_deriv.irp.f b/plugins/local/non_h_ints_mu/jast_deriv.irp.f index a097dec8..9a430135 100644 --- a/plugins/local/non_h_ints_mu/jast_deriv.irp.f +++ b/plugins/local/non_h_ints_mu/jast_deriv.irp.f @@ -30,8 +30,8 @@ grad1_u12_num = 0.d0 grad1_u12_squared_num = 0.d0 - if( ((j2e_type .eq. "rs-dft") .and. (env_type .eq. "none")) .or. & - (j2e_type .eq. "rs-dft-murho") ) then + if( ((j2e_type .eq. "Mu") .and. (env_type .eq. "None")) .or. & + (j2e_type .eq. "Mur") ) then !$OMP PARALLEL & !$OMP DEFAULT (NONE) & @@ -67,7 +67,7 @@ !$OMP END DO !$OMP END PARALLEL - elseif((j2e_type .eq. "rs-dft") .and. (env_type .ne. "none")) then + elseif((j2e_type .eq. "Mu") .and. (env_type .ne. "None")) then PROVIDE final_grid_points @@ -110,7 +110,7 @@ !$OMP END DO !$OMP END PARALLEL - elseif(j2e_type .eq. "champ") then + elseif(j2e_type .eq. "Qmckl") then double precision :: f f = 1.d0 / dble(elec_num - 1) diff --git a/plugins/local/non_h_ints_mu/jast_deriv_utils.irp.f b/plugins/local/non_h_ints_mu/jast_deriv_utils.irp.f index d67809ee..79822508 100644 --- a/plugins/local/non_h_ints_mu/jast_deriv_utils.irp.f +++ b/plugins/local/non_h_ints_mu/jast_deriv_utils.irp.f @@ -9,7 +9,7 @@ double precision function j12_mu(r1, r2) double precision, intent(in) :: r1(3), r2(3) double precision :: mu_tmp, r12 - if(j2e_type .eq. "rs-dft") then + if(j2e_type .eq. "Mu") then r12 = dsqrt( (r1(1) - r2(1)) * (r1(1) - r2(1)) & + (r1(2) - r2(2)) * (r1(2) - r2(2)) & @@ -57,7 +57,7 @@ subroutine grad1_j12_mu(r1, r2, grad) grad = 0.d0 - if(j2e_type .eq. "rs-dft") then + if(j2e_type .eq. "Mu") then dx = r1(1) - r2(1) dy = r1(2) - r2(2) @@ -72,7 +72,7 @@ subroutine grad1_j12_mu(r1, r2, grad) grad(2) = tmp * dy grad(3) = tmp * dz - elseif(j2e_type .eq. "rs-dft-murho") then + elseif(j2e_type .eq. "Mur") then dx = r1(1) - r2(1) dy = r1(2) - r2(2) @@ -113,7 +113,7 @@ double precision function env_nucl(r) integer :: i double precision :: a, d, e, x, y, z - if(env_type .eq. "sum-slat") then + if(env_type .eq. "Sum_Slat") then env_nucl = 1.d0 do i = 1, nucl_num @@ -124,7 +124,7 @@ double precision function env_nucl(r) env_nucl = env_nucl - env_coef(i) * dexp(-a*dsqrt(d)) enddo - elseif(env_type .eq. "prod-gauss") then + elseif(env_type .eq. "Prod_Gauss") then env_nucl = 1.d0 do i = 1, nucl_num @@ -136,7 +136,7 @@ double precision function env_nucl(r) env_nucl = env_nucl * e enddo - elseif(env_type .eq. "sum-gauss") then + elseif(env_type .eq. "Sum_Gauss") then env_nucl = 1.d0 do i = 1, nucl_num @@ -147,7 +147,7 @@ double precision function env_nucl(r) env_nucl = env_nucl - env_coef(i) * dexp(-a*d) enddo - elseif(env_type .eq. "sum-quartic") then + elseif(env_type .eq. "Sum_Quartic") then env_nucl = 1.d0 do i = 1, nucl_num @@ -178,7 +178,7 @@ double precision function env_nucl_square(r) integer :: i double precision :: a, d, e, x, y, z - if(env_type .eq. "sum-slat") then + if(env_type .eq. "Sum_Slat") then env_nucl_square = 1.d0 do i = 1, nucl_num @@ -190,7 +190,7 @@ double precision function env_nucl_square(r) enddo env_nucl_square = env_nucl_square * env_nucl_square - elseif(env_type .eq. "prod-gauss") then + elseif(env_type .eq. "Prod_Gauss") then env_nucl_square = 1.d0 do i = 1, nucl_num @@ -203,7 +203,7 @@ double precision function env_nucl_square(r) enddo env_nucl_square = env_nucl_square * env_nucl_square - elseif(env_type .eq. "sum-gauss") then + elseif(env_type .eq. "Sum_Gauss") then env_nucl_square = 1.d0 do i = 1, nucl_num @@ -215,7 +215,7 @@ double precision function env_nucl_square(r) enddo env_nucl_square = env_nucl_square * env_nucl_square - elseif(env_type .eq. "sum-quartic") then + elseif(env_type .eq. "Sum_Quartic") then env_nucl_square = 1.d0 do i = 1, nucl_num @@ -251,7 +251,7 @@ subroutine grad1_env_nucl(r, grad) double precision :: fact_x, fact_y, fact_z double precision :: ax_der, ay_der, az_der, a_expo - if(env_type .eq. "sum-slat") then + if(env_type .eq. "Sum_Slat") then fact_x = 0.d0 fact_y = 0.d0 @@ -273,7 +273,7 @@ subroutine grad1_env_nucl(r, grad) grad(2) = fact_y grad(3) = fact_z - elseif(env_type .eq. "prod-gauss") then + elseif(env_type .eq. "Prod_Gauss") then x = r(1) y = r(2) @@ -312,7 +312,7 @@ subroutine grad1_env_nucl(r, grad) grad(2) = fact_y grad(3) = fact_z - elseif(env_type .eq. "sum-gauss") then + elseif(env_type .eq. "Sum_Gauss") then fact_x = 0.d0 fact_y = 0.d0 @@ -334,7 +334,7 @@ subroutine grad1_env_nucl(r, grad) grad(2) = 2.d0 * fact_y grad(3) = 2.d0 * fact_z - elseif(env_type .eq. "sum-quartic") then + elseif(env_type .eq. "Sum_Quartic") then fact_x = 0.d0 fact_y = 0.d0 diff --git a/plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f b/plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f index 0cb6f06c..bd7db497 100644 --- a/plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f +++ b/plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f @@ -27,15 +27,15 @@ subroutine get_grad1_u12_withsq_r1_seq(r1, n_grid2, resx, resy, resz, res) PROVIDE j1e_type j2e_type env_type PROVIDE final_grid_points_extra - if( ((j2e_type .eq. "rs-dft") .and. (env_type .eq. "none")) .or. & - (j2e_type .eq. "rs-dft-murho") ) then + if( ((j2e_type .eq. "Mu") .and. (env_type .eq. "None")) .or. & + (j2e_type .eq. "Mur") ) then call grad1_j12_mu_r1_seq(r1, n_grid2, resx, resy, resz) do jpoint = 1, n_points_extra_final_grid res(jpoint) = resx(jpoint) * resx(jpoint) + resy(jpoint) * resy(jpoint) + resz(jpoint) * resz(jpoint) enddo - elseif((j2e_type .eq. "rs-dft") .and. (env_type .ne. "none")) then + elseif((j2e_type .eq. "Mu") .and. (env_type .ne. "None")) then ! u(r1,r2) = j12_mu(r12) x v(r1) x v(r2) ! grad1 u(r1, r2) = [(grad1 j12_mu) v(r1) + j12_mu grad1 v(r1)] v(r2) @@ -105,7 +105,7 @@ subroutine grad1_j12_mu_r1_seq(r1, n_grid2, gradx, grady, gradz) double precision :: dx, dy, dz, r12, tmp double precision :: mu_val, mu_tmp, mu_der(3) - if(j2e_type .eq. "rs-dft") then + if(j2e_type .eq. "Mu") then do jpoint = 1, n_points_extra_final_grid ! r2 @@ -132,7 +132,7 @@ subroutine grad1_j12_mu_r1_seq(r1, n_grid2, gradx, grady, gradz) gradz(jpoint) = tmp * dz enddo - elseif(j2e_type .eq. "rs-dft-murho") then + elseif(j2e_type .eq. "Mur") then do jpoint = 1, n_points_extra_final_grid ! r2 @@ -225,7 +225,7 @@ subroutine env_nucl_r1_seq(n_grid2, res) integer :: i, jpoint double precision :: a, d, e, x, y, z - if(env_type .eq. "sum-slat") then + if(env_type .eq. "Sum_Slat") then res = 1.d0 @@ -244,7 +244,7 @@ subroutine env_nucl_r1_seq(n_grid2, res) enddo enddo - elseif(env_type .eq. "prod-gauss") then + elseif(env_type .eq. "Prod_Gauss") then res = 1.d0 @@ -264,7 +264,7 @@ subroutine env_nucl_r1_seq(n_grid2, res) enddo enddo - elseif(env_type .eq. "sum-gauss") then + elseif(env_type .eq. "Sum_Gauss") then res = 1.d0 @@ -282,7 +282,7 @@ subroutine env_nucl_r1_seq(n_grid2, res) enddo enddo - elseif(env_type .eq. "sum-quartic") then + elseif(env_type .eq. "Sum_Quartic") then res = 1.d0 diff --git a/plugins/local/non_h_ints_mu/new_grad_tc_manu.irp.f b/plugins/local/non_h_ints_mu/new_grad_tc_manu.irp.f index 61d6c82c..5df80a0e 100644 --- a/plugins/local/non_h_ints_mu/new_grad_tc_manu.irp.f +++ b/plugins/local/non_h_ints_mu/new_grad_tc_manu.irp.f @@ -48,7 +48,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (ao_num, ao_num, n_po else - if((j2e_type .eq. "rs-dft") .and. (env_type .eq. "prod-gauss")) then + if((j2e_type .eq. "Mu") .and. (env_type .eq. "Prod_Gauss")) then do ipoint = 1, n_points_final_grid x = final_grid_points(1,ipoint) diff --git a/plugins/local/non_h_ints_mu/tc_integ.irp.f b/plugins/local/non_h_ints_mu/tc_integ.irp.f index ee4a7c04..88336485 100644 --- a/plugins/local/non_h_ints_mu/tc_integ.irp.f +++ b/plugins/local/non_h_ints_mu/tc_integ.irp.f @@ -59,11 +59,11 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f ! --- - if(j2e_type .eq. "none") then + if(j2e_type .eq. "None") then int2_grad1_u12_ao = 0.d0 - elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "none")) then + 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 @@ -90,7 +90,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f !$OMP END DO !$OMP END PARALLEL - elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "prod-gauss")) then + 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 @@ -123,12 +123,12 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f !$OMP END DO !$OMP END PARALLEL - elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "sum-gauss")) then + elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Sum_Gauss")) then PROVIDE mu_erf PROVIDE env_type env_val env_grad - 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_rsdft_gauss_Du + 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) @@ -139,10 +139,10 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f !$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, tmp1, tmp2, & !$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_rsdft_long_Du_0, & - !$OMP Ir2_rsdft_long_Du_x, Ir2_rsdft_long_Du_y, & - !$OMP Ir2_rsdft_long_Du_z, Ir2_rsdft_gauss_Du, & - !$OMP Ir2_rsdft_long_Du_2, int2_grad1_u12_ao) + !$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 @@ -168,11 +168,11 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f do j = 1, ao_num do i = 1, ao_num - 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) + 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_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_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_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) + 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 @@ -188,13 +188,14 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f ! --- - if(j1e_type .ne. "none") then + if(j1e_type .ne. "None") then PROVIDE elec_num PROVIDE ao_overlap PROVIDE j1e_gradx j1e_grady j1e_gradz - tmp_ct = 1.d0 / (dble(elec_num) - 1.d0) + ! minus because we calculate \int [-\grad_1 u(1,2)] + tmp_ct = -1.d0 / (dble(elec_num) - 1.d0) !$OMP PARALLEL & !$OMP DEFAULT (NONE) & @@ -219,12 +220,12 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f else - if((j2e_type .eq. "rs-dft") .and. (env_type .eq. "none")) then + 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. "rs-dft") .and. (env_type .eq. "prod-gauss")) then + 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. "rs-dft") .and. (env_type .eq. "sum-gauss")) then - 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 + elseif((j2e_type .eq. "Mu") .and. (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 @@ -311,11 +312,11 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p ! --- - if(j2e_type .eq. "none") then + if(j2e_type .eq. "None") then int2_grad1_u12_square_ao = 0.d0 - elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "none")) then + elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "None")) then PROVIDE int2_grad1u2_grad2u2 @@ -337,7 +338,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p FREE int2_grad1u2_grad2u2 - elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "prod-gauss")) then + elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Prod_Gauss")) then PROVIDE mu_erf PROVIDE env_val env_grad @@ -389,7 +390,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p endif ! use_ipp - elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "sum-gauss")) then + elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Sum_Gauss")) then PROVIDE mu_erf PROVIDE env_type env_val env_grad @@ -448,13 +449,13 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p endif ! use_ipp -! elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "sum-gauss")) then +! elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Sum_Gauss")) then ! ! PROVIDE mu_erf ! PROVIDE env_val env_grad -! 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_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_rsdft_gauss_Du2 +! PROVIDE Ir2_Mu_short_Du2_0 Ir2_Mu_short_Du2_x Ir2_Mu_short_Du2_y Ir2_Mu_short_Du2_z Ir2_Mu_short_Du2_2 +! PROVIDE Ir2_Mu_long_Du2_0 Ir2_Mu_long_Du2_x Ir2_Mu_long_Du2_y Ir2_Mu_long_Du2_z Ir2_Mu_long_Du2_2 +! PROVIDE Ir2_Mu_gauss_Du2 ! ! tmp_ct = 1.d0 / (dsqrt(dacos(-1.d0)) * mu_erf) ! tmp_ct2 = tmp_ct * tmp_ct @@ -468,12 +469,12 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p ! !$OMP tmp0_x, tmp0_y, tmp0_z, tmp1_x, tmp1_y, tmp1_z) & ! !$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, & ! !$OMP tmp_ct, tmp_ct2, env_val, env_grad, & -! !$OMP Ir2_rsdft_long_Du2_0, Ir2_rsdft_long_Du2_x, & -! !$OMP Ir2_rsdft_long_Du2_y, Ir2_rsdft_long_Du2_z, & -! !$OMP Ir2_rsdft_gauss_Du2, Ir2_rsdft_long_Du2_2, & -! !$OMP Ir2_rsdft_short_Du2_0, Ir2_rsdft_short_Du2_x, & -! !$OMP Ir2_rsdft_short_Du2_y, Ir2_rsdft_short_Du2_z, & -! !$OMP Ir2_rsdft_short_Du2_2, int2_grad1_u12_square_ao) +! !$OMP Ir2_Mu_long_Du2_0, Ir2_Mu_long_Du2_x, & +! !$OMP Ir2_Mu_long_Du2_y, Ir2_Mu_long_Du2_z, & +! !$OMP Ir2_Mu_gauss_Du2, Ir2_Mu_long_Du2_2, & +! !$OMP Ir2_Mu_short_Du2_0, Ir2_Mu_short_Du2_x, & +! !$OMP Ir2_Mu_short_Du2_y, Ir2_Mu_short_Du2_z, & +! !$OMP Ir2_Mu_short_Du2_2, int2_grad1_u12_square_ao) ! !$OMP DO SCHEDULE (static) ! do ipoint = 1, n_points_final_grid ! @@ -504,12 +505,12 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p ! do j = 1, ao_num ! do i = 1, ao_num ! -! 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_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) +! tmp2 = tmp1_x * Ir2_Mu_long_Du2_x (i,j,ipoint) + tmp1_y * Ir2_Mu_long_Du2_y (i,j,ipoint) + tmp1_z * Ir2_Mu_long_Du2_z (i,j,ipoint) & +! - tmp0_x * Ir2_Mu_short_Du2_x(i,j,ipoint) - tmp0_y * Ir2_Mu_short_Du2_y(i,j,ipoint) - tmp0_z * Ir2_Mu_short_Du2_z(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_rsdft_gauss_Du2(i,j,ipoint) - tmp5 * Ir2_rsdft_long_Du2_0(i,j,ipoint) & -! - tmp6 * Ir2_rsdft_long_Du2_2(i,j,ipoint) +! int2_grad1_u12_square_ao(i,j,ipoint) = tmp1 * Ir2_Mu_short_Du2_0(i,j,ipoint) + tmp2 + tmp3 * Ir2_Mu_short_Du2_2(i,j,ipoint) & +! + tmp4 * Ir2_Mu_gauss_Du2(i,j,ipoint) - tmp5 * Ir2_Mu_long_Du2_0(i,j,ipoint) & +! - tmp6 * Ir2_Mu_long_Du2_2(i,j,ipoint) ! enddo ! enddo ! enddo @@ -527,14 +528,14 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p ! --- - if(j1e_type .ne. "none") then + if(j1e_type .ne. "None") then PROVIDE elec_num PROVIDE ao_overlap PROVIDE j1e_gradx j1e_grady j1e_gradz - tmp_ct1 = 1.0d0 / (dsqrt(dacos(-1.d0)) * mu_erf) - tmp_ct2 = 1.0d0 / (dble(elec_num) - 1.d0) + tmp_ct1 = 1.d0 / (dsqrt(dacos(-1.d0)) * mu_erf) + tmp_ct2 = 1.d0 / (dble(elec_num) - 1.d0) !$OMP PARALLEL & !$OMP DEFAULT (NONE) & @@ -544,9 +545,9 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p !$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, & !$OMP tmp_ct1, tmp_ct2, env_val, env_grad, & !$OMP j1e_gradx, j1e_grady, j1e_gradz, & - !$OMP Ir2_rsdft_long_Du_0, Ir2_rsdft_long_Du_2, & - !$OMP Ir2_rsdft_long_Du_x, Ir2_rsdft_long_Du_y, & - !$OMP Ir2_rsdft_long_Du_z, Ir2_rsdft_gauss_Du, & + !$OMP Ir2_Mu_long_Du_0, Ir2_Mu_long_Du_2, & + !$OMP Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y, & + !$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, & !$OMP ao_overlap, int2_grad1_u12_square_ao) !$OMP DO SCHEDULE (static) do ipoint = 1, n_points_final_grid @@ -578,11 +579,11 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p do j = 1, ao_num do i = 1, ao_num - tmp4 = tmp0_x * Ir2_rsdft_long_Du_x(i,j,ipoint) + tmp0_y * Ir2_rsdft_long_Du_y(i,j,ipoint) + tmp0_z * Ir2_rsdft_long_Du_z(i,j,ipoint) + tmp4 = tmp0_x * Ir2_Mu_long_Du_x(i,j,ipoint) + tmp0_y * Ir2_Mu_long_Du_y(i,j,ipoint) + tmp0_z * Ir2_Mu_long_Du_z(i,j,ipoint) - int2_grad1_u12_square_ao(i,j,ipoint) = int2_grad1_u12_square_ao(i,j,ipoint) & - + tmp0 * Ir2_rsdft_long_Du_0(i,j,ipoint) - tmp4 + tmp1 * Ir2_rsdft_long_Du_2(i,j,ipoint) & - - tmp2 * Ir2_rsdft_gauss_Du(i,j,ipoint) & + int2_grad1_u12_square_ao(i,j,ipoint) = int2_grad1_u12_square_ao(i,j,ipoint) & + + tmp0 * Ir2_Mu_long_Du_0(i,j,ipoint) - tmp4 + tmp1 * Ir2_Mu_long_Du_2(i,j,ipoint) & + - tmp2 * Ir2_Mu_gauss_Du(i,j,ipoint) & + tmp3 * ao_overlap(i,j) enddo enddo @@ -590,7 +591,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p !$OMP END DO !$OMP END PARALLEL - 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 + 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 diff --git a/plugins/local/non_h_ints_mu/total_tc_int.irp.f b/plugins/local/non_h_ints_mu/total_tc_int.irp.f index 2fbeeb3a..59f5174b 100644 --- a/plugins/local/non_h_ints_mu/total_tc_int.irp.f +++ b/plugins/local/non_h_ints_mu/total_tc_int.irp.f @@ -90,8 +90,8 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n FREE int2_grad1_u12_square_ao if( (tc_integ_type .eq. "semi-analytic") .and. & - (j2e_type .eq. "rs-dft") .and. & - ((env_type .eq. "prod_gauss") .or. (env_type .eq. "sum-gauss")) .and. & + (j2e_type .eq. "Mu") .and. & + ((env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss")) .and. & use_ipp ) then ! an additional term is added here directly instead of