mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-25 05:31:48 +02:00
hamiltonian -> jastrow
This commit is contained in:
parent
b4ba0eda6f
commit
fbcd70db2c
@ -1,21 +1,21 @@
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! ---
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! ---
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BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_long_Du_0, (ao_num, ao_num, n_points_final_grid)]
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BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du_0, (ao_num, ao_num, n_points_final_grid)]
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&BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_long_Du_x, (ao_num, ao_num, n_points_final_grid)]
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&BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du_x, (ao_num, ao_num, n_points_final_grid)]
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&BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_long_Du_y, (ao_num, ao_num, n_points_final_grid)]
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&BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du_y, (ao_num, ao_num, n_points_final_grid)]
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&BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_long_Du_z, (ao_num, ao_num, n_points_final_grid)]
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&BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du_z, (ao_num, ao_num, n_points_final_grid)]
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&BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_long_Du_2, (ao_num, ao_num, n_points_final_grid)]
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&BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du_2, (ao_num, ao_num, n_points_final_grid)]
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BEGIN_DOC
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BEGIN_DOC
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!
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!
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! Ir2_LinFcRSDFT_long_Du_0 = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12]
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! Ir2_rsdft_long_Du_0 = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12]
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!
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!
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! Ir2_LinFcRSDFT_long_Du_x = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * x2
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! Ir2_rsdft_long_Du_x = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * x2
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! Ir2_LinFcRSDFT_long_Du_y = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * y2
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! Ir2_rsdft_long_Du_y = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * y2
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! Ir2_LinFcRSDFT_long_Du_z = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * z2
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! Ir2_rsdft_long_Du_z = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * z2
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!
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!
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! 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
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! 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
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!
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!
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END_DOC
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END_DOC
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@ -32,7 +32,7 @@
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PROVIDE List_env1s_size List_env1s_expo List_env1s_coef List_env1s_cent
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PROVIDE List_env1s_size List_env1s_expo List_env1s_coef List_env1s_cent
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print *, ' providing Ir2_LinFcRSDFT_long_Du ...'
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print *, ' providing Ir2_rsdft_long_Du ...'
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call wall_time(wall0)
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call wall_time(wall0)
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!$OMP PARALLEL DEFAULT (NONE) &
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!$OMP PARALLEL DEFAULT (NONE) &
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@ -41,9 +41,9 @@
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!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_erf, &
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!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_erf, &
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!$OMP List_env1s_size, List_env1s_expo, &
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!$OMP List_env1s_size, List_env1s_expo, &
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!$OMP List_env1s_coef, List_env1s_cent, &
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!$OMP List_env1s_coef, List_env1s_cent, &
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!$OMP Ir2_LinFcRSDFT_long_Du_0, Ir2_LinFcRSDFT_long_Du_x, &
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!$OMP Ir2_rsdft_long_Du_0, Ir2_rsdft_long_Du_x, &
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!$OMP Ir2_LinFcRSDFT_long_Du_y, Ir2_LinFcRSDFT_long_Du_z, &
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!$OMP Ir2_rsdft_long_Du_y, Ir2_rsdft_long_Du_z, &
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!$OMP Ir2_LinFcRSDFT_long_Du_2)
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!$OMP Ir2_rsdft_long_Du_2)
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!$OMP DO
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!$OMP DO
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do ipoint = 1, n_points_final_grid
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do ipoint = 1, n_points_final_grid
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@ -81,11 +81,11 @@
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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))
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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))
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enddo
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enddo
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Ir2_LinFcRSDFT_long_Du_0(j,i,ipoint) = tmp_Du_0
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Ir2_rsdft_long_Du_0(j,i,ipoint) = tmp_Du_0
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Ir2_LinFcRSDFT_long_Du_x(j,i,ipoint) = tmp_Du_x
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Ir2_rsdft_long_Du_x(j,i,ipoint) = tmp_Du_x
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Ir2_LinFcRSDFT_long_Du_y(j,i,ipoint) = tmp_Du_y
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Ir2_rsdft_long_Du_y(j,i,ipoint) = tmp_Du_y
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Ir2_LinFcRSDFT_long_Du_z(j,i,ipoint) = tmp_Du_z
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Ir2_rsdft_long_Du_z(j,i,ipoint) = tmp_Du_z
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Ir2_LinFcRSDFT_long_Du_2(j,i,ipoint) = tmp_Du_2
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Ir2_rsdft_long_Du_2(j,i,ipoint) = tmp_Du_2
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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@ -95,27 +95,27 @@
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do ipoint = 1, n_points_final_grid
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do ipoint = 1, n_points_final_grid
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do i = 2, ao_num
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do i = 2, ao_num
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do j = 1, i-1
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do j = 1, i-1
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Ir2_LinFcRSDFT_long_Du_0(j,i,ipoint) = Ir2_LinFcRSDFT_long_Du_0(i,j,ipoint)
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Ir2_rsdft_long_Du_0(j,i,ipoint) = Ir2_rsdft_long_Du_0(i,j,ipoint)
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Ir2_LinFcRSDFT_long_Du_x(j,i,ipoint) = Ir2_LinFcRSDFT_long_Du_x(i,j,ipoint)
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Ir2_rsdft_long_Du_x(j,i,ipoint) = Ir2_rsdft_long_Du_x(i,j,ipoint)
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Ir2_LinFcRSDFT_long_Du_y(j,i,ipoint) = Ir2_LinFcRSDFT_long_Du_y(i,j,ipoint)
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Ir2_rsdft_long_Du_y(j,i,ipoint) = Ir2_rsdft_long_Du_y(i,j,ipoint)
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Ir2_LinFcRSDFT_long_Du_z(j,i,ipoint) = Ir2_LinFcRSDFT_long_Du_z(i,j,ipoint)
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Ir2_rsdft_long_Du_z(j,i,ipoint) = Ir2_rsdft_long_Du_z(i,j,ipoint)
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Ir2_LinFcRSDFT_long_Du_2(j,i,ipoint) = Ir2_LinFcRSDFT_long_Du_2(i,j,ipoint)
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Ir2_rsdft_long_Du_2(j,i,ipoint) = Ir2_rsdft_long_Du_2(i,j,ipoint)
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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call wall_time(wall1)
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call wall_time(wall1)
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print*, ' wall time for Ir2_LinFcRSDFT_long_Du (min) = ', (wall1 - wall0) / 60.d0
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print*, ' wall time for Ir2_rsdft_long_Du (min) = ', (wall1 - wall0) / 60.d0
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END_PROVIDER
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END_PROVIDER
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! ---
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! ---
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BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_gauss_Du, (ao_num, ao_num, n_points_final_grid)]
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BEGIN_PROVIDER [double precision, Ir2_rsdft_gauss_Du, (ao_num, ao_num, n_points_final_grid)]
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BEGIN_DOC
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BEGIN_DOC
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!
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!
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! Ir2_LinFcRSDFT_gauss_Du = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) e^{-(mu r_12)^2}
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! Ir2_rsdft_gauss_Du = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) e^{-(mu r_12)^2}
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!
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!
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END_DOC
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END_DOC
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@ -136,7 +136,7 @@ BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_gauss_Du, (ao_num, ao_num, n_po
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PROVIDE List_env1s_size List_env1s_expo List_env1s_coef List_env1s_cent
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PROVIDE List_env1s_size List_env1s_expo List_env1s_coef List_env1s_cent
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print *, ' providing Ir2_LinFcRSDFT_gauss_Du ...'
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print *, ' providing Ir2_rsdft_gauss_Du ...'
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call wall_time(wall0)
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call wall_time(wall0)
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mu_sq = mu_erf * mu_erf
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mu_sq = mu_erf * mu_erf
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@ -147,7 +147,7 @@ BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_gauss_Du, (ao_num, ao_num, n_po
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!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_sq, &
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!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_sq, &
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!$OMP List_env1s_size, List_env1s_expo, &
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!$OMP List_env1s_size, List_env1s_expo, &
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!$OMP List_env1s_coef, List_env1s_cent, &
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!$OMP List_env1s_coef, List_env1s_cent, &
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!$OMP Ir2_LinFcRSDFT_gauss_Du)
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!$OMP Ir2_rsdft_gauss_Du)
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!$OMP DO
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!$OMP DO
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do ipoint = 1, n_points_final_grid
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do ipoint = 1, n_points_final_grid
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@ -186,7 +186,7 @@ BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_gauss_Du, (ao_num, ao_num, n_po
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tmp_Du += coef * overlap_gauss_r12_ao(B_center, beta, j, i)
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tmp_Du += coef * overlap_gauss_r12_ao(B_center, beta, j, i)
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enddo
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enddo
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Ir2_LinFcRSDFT_gauss_Du(j,i,ipoint) = tmp_Du
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Ir2_rsdft_gauss_Du(j,i,ipoint) = tmp_Du
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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@ -197,33 +197,33 @@ BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_gauss_Du, (ao_num, ao_num, n_po
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do i = 2, ao_num
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do i = 2, ao_num
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do j = 1, i-1
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do j = 1, i-1
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Ir2_LinFcRSDFT_gauss_Du(j,i,ipoint) = Ir2_LinFcRSDFT_gauss_Du(i,j,ipoint)
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Ir2_rsdft_gauss_Du(j,i,ipoint) = Ir2_rsdft_gauss_Du(i,j,ipoint)
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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call wall_time(wall1)
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call wall_time(wall1)
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print*, ' wall time for Ir2_LinFcRSDFT_gauss_Du (min) = ', (wall1 - wall0) / 60.d0
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print*, ' wall time for Ir2_rsdft_gauss_Du (min) = ', (wall1 - wall0) / 60.d0
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END_PROVIDER
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END_PROVIDER
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! ---
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! ---
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BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_long_Du2_0, (ao_num, ao_num, n_points_final_grid)]
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BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du2_0, (ao_num, ao_num, n_points_final_grid)]
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&BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_long_Du2_x, (ao_num, ao_num, n_points_final_grid)]
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&BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du2_x, (ao_num, ao_num, n_points_final_grid)]
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&BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_long_Du2_y, (ao_num, ao_num, n_points_final_grid)]
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&BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du2_y, (ao_num, ao_num, n_points_final_grid)]
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&BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_long_Du2_z, (ao_num, ao_num, n_points_final_grid)]
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&BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du2_z, (ao_num, ao_num, n_points_final_grid)]
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&BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_long_Du2_2, (ao_num, ao_num, n_points_final_grid)]
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&BEGIN_PROVIDER [double precision, Ir2_rsdft_long_Du2_2, (ao_num, ao_num, n_points_final_grid)]
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BEGIN_DOC
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BEGIN_DOC
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!
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!
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! Ir2_LinFcRSDFT_long_Du2_0 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12]
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! Ir2_rsdft_long_Du2_0 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12]
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!
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!
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! 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
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! 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
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! 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
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! 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
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! 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
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! 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
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!
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!
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! 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
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! 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
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!
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!
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END_DOC
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END_DOC
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@ -242,7 +242,7 @@ END_PROVIDER
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PROVIDE final_grid_points
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PROVIDE final_grid_points
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PROVIDE List_env1s_square_size List_env1s_square_expo List_env1s_square_coef List_env1s_square_cent
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PROVIDE List_env1s_square_size List_env1s_square_expo List_env1s_square_coef List_env1s_square_cent
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print *, ' providing Ir2_LinFcRSDFT_long_Du2 ...'
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print *, ' providing Ir2_rsdft_long_Du2 ...'
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call wall_time(wall0)
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call wall_time(wall0)
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mu_sq = mu_erf * mu_erf
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mu_sq = mu_erf * mu_erf
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@ -255,9 +255,9 @@ END_PROVIDER
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!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_sq, &
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!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_sq, &
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!$OMP mu_erf, List_env1s_square_size, List_env1s_square_expo, &
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!$OMP mu_erf, List_env1s_square_size, List_env1s_square_expo, &
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!$OMP List_env1s_square_coef, List_env1s_square_cent, &
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!$OMP List_env1s_square_coef, List_env1s_square_cent, &
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!$OMP Ir2_LinFcRSDFT_long_Du2_0, Ir2_LinFcRSDFT_long_Du2_x, &
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!$OMP Ir2_rsdft_long_Du2_0, Ir2_rsdft_long_Du2_x, &
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!$OMP Ir2_LinFcRSDFT_long_Du2_y, Ir2_LinFcRSDFT_long_Du2_z, &
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!$OMP Ir2_rsdft_long_Du2_y, Ir2_rsdft_long_Du2_z, &
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!$OMP Ir2_LinFcRSDFT_long_Du2_2)
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!$OMP Ir2_rsdft_long_Du2_2)
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!$OMP DO
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!$OMP DO
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do ipoint = 1, n_points_final_grid
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do ipoint = 1, n_points_final_grid
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@ -310,11 +310,11 @@ END_PROVIDER
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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))
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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))
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enddo
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enddo
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Ir2_LinFcRSDFT_long_Du2_0(j,i,ipoint) = tmp_Du2_0
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Ir2_rsdft_long_Du2_0(j,i,ipoint) = tmp_Du2_0
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Ir2_LinFcRSDFT_long_Du2_x(j,i,ipoint) = tmp_Du2_x
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Ir2_rsdft_long_Du2_x(j,i,ipoint) = tmp_Du2_x
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Ir2_LinFcRSDFT_long_Du2_y(j,i,ipoint) = tmp_Du2_y
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Ir2_rsdft_long_Du2_y(j,i,ipoint) = tmp_Du2_y
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Ir2_LinFcRSDFT_long_Du2_z(j,i,ipoint) = tmp_Du2_z
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Ir2_rsdft_long_Du2_z(j,i,ipoint) = tmp_Du2_z
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Ir2_LinFcRSDFT_long_Du2_2(j,i,ipoint) = tmp_Du2_2
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Ir2_rsdft_long_Du2_2(j,i,ipoint) = tmp_Du2_2
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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
|
||||||
@ -376,7 +376,7 @@ BEGIN_PROVIDER [double precision, Ir2_LinFcRSDFT_gauss_Du2, (ao_num, ao_num, n_p
|
|||||||
!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_sq, &
|
!$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) &
|
||||||
@ -482,9 +482,9 @@ END_PROVIDER
|
|||||||
!$OMP ng_fit_jast, expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
|
!$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
|
||||||
|
|
||||||
|
@ -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
|
||||||
|
@ -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
|
interface: ezfio,provider,ocaml
|
||||||
default: None
|
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
|
||||||
|
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
|
||||||
|
|
||||||
|
|
||||||
|
@ -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
|
@ -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
|
@ -1,4 +1,5 @@
|
|||||||
qmckl
|
qmckl
|
||||||
|
hamiltonian
|
||||||
jastrow
|
jastrow
|
||||||
ao_tc_eff_map
|
ao_tc_eff_map
|
||||||
bi_ortho_mos
|
bi_ortho_mos
|
||||||
|
@ -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
|
||||||
@ -752,11 +752,11 @@ subroutine test_Ir2_LinFcRSDFT_long_Du_0()
|
|||||||
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
|
||||||
|
@ -125,8 +125,8 @@ 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)
|
||||||
|
|
||||||
@ -137,10 +137,10 @@ 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 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
|
||||||
|
|
||||||
@ -440,9 +440,9 @@ 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
|
||||||
@ -456,12 +456,12 @@ 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 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
|
||||||
@ -532,9 +532,9 @@ 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 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
|
||||||
|
|
||||||
|
@ -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
|
||||||
|
@ -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
|
|
||||||
|
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user