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debuging 1e-Jastrow
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@ -46,9 +46,9 @@
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IRP_ENDIF
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endif
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else
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do i = 1, nucl_num
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env_expo(i) = 1d5
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enddo
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env_expo = 1d5
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call ezfio_set_jastrow_env_expo(env_expo)
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endif
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! ---
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@ -81,9 +81,9 @@
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IRP_ENDIF
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endif
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else
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do i = 1, nucl_num
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env_coef(i) = 1d0
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enddo
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env_coef = 1d0
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call ezfio_set_jastrow_env_coef(env_coef)
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endif
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! ---
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@ -48,7 +48,9 @@
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IRP_ENDIF
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endif
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else
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j1e_expo = 1.d0
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call ezfio_set_jastrow_j1e_expo(j1e_expo)
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endif
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! ---
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@ -81,7 +83,9 @@
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IRP_ENDIF
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endif
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else
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j1e_coef = 0.d0
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call ezfio_set_jastrow_j1e_coef(j1e_coef)
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endif
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! ---
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@ -195,28 +195,40 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
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PROVIDE ao_overlap
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PROVIDE j1e_gradx j1e_grady j1e_gradz
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double precision, allocatable :: int_tmp(:,:,:,:)
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! minus because we calculate \int [-\grad_1 u(1,2)]
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tmp_ct = -1.d0 / (dble(elec_num) - 1.d0)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, tmp0_x, tmp0_y, tmp0_z) &
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!$OMP SHARED (ao_num, n_points_final_grid, tmp_ct, &
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!$OMP j1e_gradx, j1e_grady, j1e_gradz, ao_overlap, int2_grad1_u12_ao)
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!$OMP DO SCHEDULE (static)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, tmp0_x, tmp0_y, tmp0_z, int_tmp) &
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!$OMP SHARED (ao_num, n_points_final_grid, tmp_ct, ao_overlap, &
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!$OMP j1e_gradx, j1e_grady, j1e_gradz, int2_grad1_u12_ao)
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allocate(int_tmp(ao_num,ao_num,n_points_final_grid,3))
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int_tmp = 0.d0
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!$OMP DO
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do ipoint = 1, n_points_final_grid
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tmp0_x = tmp_ct * j1e_gradx(ipoint)
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tmp0_y = tmp_ct * j1e_grady(ipoint)
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tmp0_z = tmp_ct * j1e_gradz(ipoint)
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do j = 1, ao_num
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do i = 1, ao_num
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int2_grad1_u12_ao(i,j,ipoint,1) = int2_grad1_u12_ao(i,j,ipoint,1) + tmp0_x * ao_overlap(i,j)
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int2_grad1_u12_ao(i,j,ipoint,2) = int2_grad1_u12_ao(i,j,ipoint,2) + tmp0_y * ao_overlap(i,j)
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int2_grad1_u12_ao(i,j,ipoint,3) = int2_grad1_u12_ao(i,j,ipoint,3) + tmp0_z * ao_overlap(i,j)
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int_tmp(i,j,ipoint,1) = int_tmp(i,j,ipoint,1) + tmp0_x * ao_overlap(i,j)
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int_tmp(i,j,ipoint,2) = int_tmp(i,j,ipoint,2) + tmp0_y * ao_overlap(i,j)
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int_tmp(i,j,ipoint,3) = int_tmp(i,j,ipoint,3) + tmp0_z * ao_overlap(i,j)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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int2_grad1_u12_ao = int2_grad1_u12_ao + int_tmp
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!$OMP END CRITICAL
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deallocate(int_tmp)
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!$OMP END PARALLEL
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else
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@ -324,7 +336,6 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
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PROVIDE int2_grad1u2_grad2u2
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int2_grad1_u12_square_ao = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, j, ipoint) &
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@ -352,7 +363,6 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
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! the term u12_grad1_u12_env_grad1_env is added directly for performance
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PROVIDE u12sq_envsq grad12_j12
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int2_grad1_u12_square_ao = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, j, ipoint) &
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@ -374,7 +384,6 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
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PROVIDE u12sq_envsq u12_grad1_u12_env_grad1_env grad12_j12
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int2_grad1_u12_square_ao = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, j, ipoint) &
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@ -405,7 +414,6 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
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PROVIDE int2_u2_env2
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PROVIDE int2_grad1u2_grad2u2_env2
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int2_grad1_u12_square_ao = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, j, ipoint, tmp0_x, tmp0_y, tmp0_z, tmp1, tmp2) &
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@ -433,7 +441,6 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
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PROVIDE u12sq_envsq u12_grad1_u12_env_grad1_env grad12_j12
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int2_grad1_u12_square_ao = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, j, ipoint) &
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@ -538,6 +545,8 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
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PROVIDE ao_overlap
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PROVIDE j1e_gradx j1e_grady j1e_gradz
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double precision, allocatable :: int_tmp(:,:,:)
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tmp_ct1 = 1.d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
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tmp_ct2 = 1.d0 / (dble(elec_num) - 1.d0)
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@ -545,15 +554,18 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx1, dy1, dz1, &
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!$OMP dx2, dy2, dz2, dr12, tmp0, tmp1, tmp2, tmp3, tmp4, &
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!$OMP tmp0_x, tmp0_y, tmp0_z) &
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!$OMP tmp0_x, tmp0_y, tmp0_z, int_tmp) &
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!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
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!$OMP tmp_ct1, tmp_ct2, env_val, env_grad, &
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!$OMP j1e_gradx, j1e_grady, j1e_gradz, &
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!$OMP j1e_gradx, j1e_grady, j1e_gradz, ao_overlap, &
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!$OMP Ir2_Mu_long_Du_0, Ir2_Mu_long_Du_2, &
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!$OMP Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y, &
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!$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, &
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!$OMP ao_overlap, int2_grad1_u12_square_ao)
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!$OMP DO SCHEDULE (static)
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!$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, int2_grad1_u12_square_ao)
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allocate(int_tmp(ao_num,ao_num,n_points_final_grid))
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int_tmp = 0.d0
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!$OMP DO
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do ipoint = 1, n_points_final_grid
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x = final_grid_points(1,ipoint)
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@ -585,14 +597,18 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
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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)
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int2_grad1_u12_square_ao(i,j,ipoint) = int2_grad1_u12_square_ao(i,j,ipoint) &
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+ tmp0 * Ir2_Mu_long_Du_0(i,j,ipoint) - tmp4 + tmp1 * Ir2_Mu_long_Du_2(i,j,ipoint) &
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- tmp2 * Ir2_Mu_gauss_Du(i,j,ipoint) &
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+ tmp3 * ao_overlap(i,j)
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int_tmp(i,j,ipoint) = int_tmp(i,j,ipoint) + tmp0 * Ir2_Mu_long_Du_0(i,j,ipoint) - tmp4 + tmp1 * Ir2_Mu_long_Du_2(i,j,ipoint) &
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- tmp2 * Ir2_Mu_gauss_Du(i,j,ipoint) + tmp3 * ao_overlap(i,j)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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int2_grad1_u12_square_ao = int2_grad1_u12_square_ao + int_tmp
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!$OMP END CRITICAL
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deallocate(int_tmp)
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!$OMP END PARALLEL
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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
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@ -17,6 +17,15 @@ program print_tc_energy
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read_wf = .True.
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touch read_wf
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PROVIDE j2e_type
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PROVIDE j1e_type
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PROVIDE env_type
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print *, ' j2e_type = ', j2e_type
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print *, ' j1e_type = ', j1e_type
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print *, ' env_type = ', env_type
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call write_tc_energy()
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end
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