2024-01-15 23:35:26 +01:00
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! ---
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2024-01-16 23:10:44 +01:00
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BEGIN_PROVIDER [double precision, int2_u2e_ao, (ao_num, ao_num, n_points_final_grid)]
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2024-01-15 23:35:26 +01:00
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BEGIN_DOC
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!
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2024-01-16 23:10:44 +01:00
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! int2_u2e_ao(i,j,ipoint,:) = \int dr2 J_2e(r1,r2) \phi_i(r2) \phi_j(r2)
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2024-01-15 23:35:26 +01:00
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!
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! where r1 = r(ipoint)
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!
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END_DOC
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implicit none
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2024-01-16 23:10:44 +01:00
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integer :: ipoint, i, j, jpoint
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2024-01-15 23:35:26 +01:00
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double precision :: time0, time1
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double precision :: x, y, z, r2
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double precision :: dx, dy, dz
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double precision :: tmp_ct
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2024-01-16 23:10:44 +01:00
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double precision :: tmp0, tmp1, tmp2, tmp3
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2024-01-15 23:35:26 +01:00
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PROVIDE j2e_type
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2024-01-16 23:10:44 +01:00
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PROVIDE Env_type
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2024-01-15 23:35:26 +01:00
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call wall_time(time0)
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2024-01-16 23:10:44 +01:00
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print*, ' providing int2_u2e_ao ...'
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2024-01-15 23:35:26 +01:00
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2024-01-16 23:10:44 +01:00
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if(tc_integ_type .eq. "semi-analytic") then
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2024-01-15 23:35:26 +01:00
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2024-01-16 23:10:44 +01:00
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if( (j2e_type .eq. "Mu") .and. &
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( (env_type .eq. "None") .or. (env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss") ) ) then
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PROVIDE mu_erf
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PROVIDE env_type env_val
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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
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PROVIDE Ir2_Mu_gauss_Du
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tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, &
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!$OMP tmp0, tmp1, tmp2, tmp3) &
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!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
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!$OMP tmp_ct, env_val, Ir2_Mu_long_Du_0, &
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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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!$OMP Ir2_Mu_long_Du_2, int2_u2e_ao)
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!$OMP DO SCHEDULE (static)
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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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y = final_grid_points(2,ipoint)
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z = final_grid_points(3,ipoint)
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r2 = x*x + y*y + z*z
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dx = x * env_val(ipoint)
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dy = y * env_val(ipoint)
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dz = z * env_val(ipoint)
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2024-01-17 01:59:15 +01:00
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tmp0 = 0.5d0 * env_val(ipoint) * r2
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2024-01-16 23:10:44 +01:00
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tmp1 = 0.5d0 * env_val(ipoint)
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tmp3 = tmp_ct * env_val(ipoint)
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do j = 1, ao_num
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do i = 1, ao_num
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tmp2 = tmp1 * Ir2_Mu_long_Du_2(i,j,ipoint) - dx * Ir2_Mu_long_Du_x(i,j,ipoint) - dy * Ir2_Mu_long_Du_y(i,j,ipoint) - dz * Ir2_Mu_long_Du_z(i,j,ipoint)
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int2_u2e_ao(i,j,ipoint) = tmp0 * Ir2_Mu_long_Du_0(i,j,ipoint) + tmp2 - tmp3 * Ir2_Mu_gauss_Du(i,j,ipoint)
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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 PARALLEL
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else
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print *, ' Error in int2_u2e_ao: Unknown Jastrow'
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stop
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endif ! j2e_type
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else
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write(*, '(A, A, A)') ' Error: The integration type ', trim(tc_integ_type), ' has not been implemented yet'
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stop
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endif ! tc_integ_type
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call wall_time(time1)
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print*, ' wall time for int2_u2e_ao (min) =', (time1-time0)/60.d0
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call print_memory_usage()
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, int2_grad1_u2e_ao, (ao_num, ao_num, n_points_final_grid, 3)]
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BEGIN_DOC
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!
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! int2_grad1_u2e_ao(i,j,ipoint,:) = \int dr2 [-1 * \grad_r1 J_2e(r1,r2)] \phi_i(r2) \phi_j(r2)
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!
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! where r1 = r(ipoint)
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!
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END_DOC
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2024-01-15 23:35:26 +01:00
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2024-01-16 23:10:44 +01:00
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implicit none
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integer :: ipoint, i, j, m, jpoint
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double precision :: time0, time1
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double precision :: x, y, z, r2
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double precision :: dx, dy, dz
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double precision :: tmp_ct
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double precision :: tmp0, tmp1, tmp2
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double precision :: tmp0_x, tmp0_y, tmp0_z
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double precision :: tmp1_x, tmp1_y, tmp1_z
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2024-01-15 23:35:26 +01:00
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2024-01-16 23:10:44 +01:00
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PROVIDE j2e_type
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PROVIDE Env_type
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2024-01-15 23:35:26 +01:00
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2024-01-16 23:10:44 +01:00
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call wall_time(time0)
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print*, ' providing int2_grad1_u2e_ao ...'
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2024-01-15 23:35:26 +01:00
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2024-01-16 23:10:44 +01:00
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if(tc_integ_type .eq. "semi-analytic") then
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2024-01-15 23:35:26 +01:00
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2024-01-17 01:59:15 +01:00
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if( (j2e_type .eq. "Mu") .and. &
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( (env_type .eq. "None") .or. (env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss") ) ) then
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2024-01-15 23:35:26 +01:00
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PROVIDE mu_erf
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PROVIDE env_type env_val env_grad
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2024-01-16 19:07:20 +01:00
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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
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PROVIDE Ir2_Mu_gauss_Du
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2024-01-15 23:35:26 +01:00
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tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, tmp1, tmp2, &
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!$OMP tmp0_x, tmp0_y, tmp0_z, tmp1_x, tmp1_y, tmp1_z) &
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!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
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2024-01-16 19:07:20 +01:00
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!$OMP tmp_ct, env_val, env_grad, Ir2_Mu_long_Du_0, &
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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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2024-01-16 23:10:44 +01:00
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!$OMP Ir2_Mu_long_Du_2, int2_grad1_u2e_ao)
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2024-01-15 23:35:26 +01:00
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!$OMP DO SCHEDULE (static)
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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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y = final_grid_points(2,ipoint)
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z = final_grid_points(3,ipoint)
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r2 = x*x + y*y + z*z
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dx = env_grad(1,ipoint)
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dy = env_grad(2,ipoint)
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dz = env_grad(3,ipoint)
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tmp0_x = 0.5d0 * (env_val(ipoint) * x + r2 * dx)
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tmp0_y = 0.5d0 * (env_val(ipoint) * y + r2 * dy)
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tmp0_z = 0.5d0 * (env_val(ipoint) * z + r2 * dz)
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tmp1 = 0.5d0 * env_val(ipoint)
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tmp1_x = tmp_ct * dx
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tmp1_y = tmp_ct * dy
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tmp1_z = tmp_ct * dz
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do j = 1, ao_num
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do i = 1, ao_num
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2024-01-16 19:07:20 +01:00
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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)
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2024-01-15 23:35:26 +01:00
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2024-01-16 23:10:44 +01:00
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int2_grad1_u2e_ao(i,j,ipoint,1) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_x + tmp1 * Ir2_Mu_long_Du_x(i,j,ipoint) - dx * tmp2 + tmp1_x * Ir2_Mu_gauss_Du(i,j,ipoint)
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int2_grad1_u2e_ao(i,j,ipoint,2) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_y + tmp1 * Ir2_Mu_long_Du_y(i,j,ipoint) - dy * tmp2 + tmp1_y * Ir2_Mu_gauss_Du(i,j,ipoint)
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int2_grad1_u2e_ao(i,j,ipoint,3) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_z + tmp1 * Ir2_Mu_long_Du_z(i,j,ipoint) - dz * tmp2 + tmp1_z * Ir2_Mu_gauss_Du(i,j,ipoint)
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2024-01-15 23:35:26 +01:00
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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 PARALLEL
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else
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2024-01-16 23:10:44 +01:00
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print *, ' Error in int2_grad1_u2e_ao: Unknown Jastrow'
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2024-01-15 23:35:26 +01:00
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stop
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endif ! j2e_type
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else
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write(*, '(A, A, A)') ' Error: The integration type ', trim(tc_integ_type), ' has not been implemented yet'
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stop
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endif ! tc_integ_type
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call wall_time(time1)
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2024-01-16 23:10:44 +01:00
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print*, ' wall time for int2_grad1_u2e_ao (min) =', (time1-time0)/60.d0
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2024-01-15 23:35:26 +01:00
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call print_memory_usage()
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END_PROVIDER
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! ---
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2024-01-16 23:10:44 +01:00
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subroutine get_j1e_coef_fit_ao(dim_fit, coef_fit)
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implicit none
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integer , intent(in) :: dim_fit
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double precision, intent(out) :: coef_fit(dim_fit)
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integer :: i, ipoint
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double precision :: g
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double precision, allocatable :: A(:,:), b(:), A_inv(:,:)
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double precision, allocatable :: Pa(:,:), Pb(:,:), Pt(:,:)
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double precision, allocatable :: u1e_tmp(:)
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PROVIDE j1e_type
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PROVIDE int2_u2e_ao
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PROVIDE elec_alpha_num elec_beta_num elec_num
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PROVIDE mo_coef
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PROVIDE ao_overlap
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! --- --- ---
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! get u1e(r)
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allocate(Pa(ao_num,ao_num), Pb(ao_num,ao_num), Pt(ao_num,ao_num))
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call dgemm( 'N', 'T', ao_num, ao_num, elec_alpha_num, 1.d0 &
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, mo_coef, size(mo_coef, 1), mo_coef, size(mo_coef, 1) &
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, 0.d0, Pa, size(Pa, 1))
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if(elec_alpha_num .eq. elec_beta_num) then
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Pb = Pa
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else
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call dgemm( 'N', 'T', ao_num, ao_num, elec_beta_num, 1.d0 &
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, mo_coef, size(mo_coef, 1), mo_coef, size(mo_coef, 1) &
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, 0.d0, Pb, size(Pb, 1))
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endif
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Pt = Pa + Pb
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allocate(u1e_tmp(n_points_final_grid))
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2024-01-17 01:59:15 +01:00
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g = -0.5d0 * (dble(elec_num) - 1.d0) / dble(elec_num)
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call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_u2e_ao, ao_num*ao_num, Pt, 1, 0.d0, u1e_tmp, 1)
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2024-01-16 23:10:44 +01:00
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FREE int2_u2e_ao
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deallocate(Pa, Pb, Pt)
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! --- --- ---
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! get A & b
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allocate(A(ao_num,ao_num), b(ao_num))
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A(1:ao_num,1:ao_num) = ao_overlap(1:ao_num,1:ao_num)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, ipoint) &
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!$OMP SHARED (n_points_final_grid, ao_num, &
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!$OMP final_weight_at_r_vector, aos_in_r_array_transp, u1e_tmp, b)
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!$OMP DO SCHEDULE (static)
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do i = 1, ao_num
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b(i) = 0.d0
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do ipoint = 1, n_points_final_grid
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b(i) = b(i) + final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * u1e_tmp(ipoint)
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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deallocate(u1e_tmp)
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! --- --- ---
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! solve Ax = b
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allocate(A_inv(ao_num,ao_num))
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call get_inverse(A, ao_num, ao_num, A_inv, ao_num)
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deallocate(A)
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! coef_fit = A_inv x b
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call dgemv("N", ao_num, ao_num, 1.d0, A_inv, ao_num, b, 1, 0.d0, coef_fit, 1)
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2024-01-17 01:59:15 +01:00
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!integer :: j, k
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!double precision :: tmp
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!print *, ' check A_inv'
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!do i = 1, ao_num
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! tmp = 0.d0
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! do j = 1, ao_num
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! tmp += ao_overlap(i,j) * coef_fit(j)
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! enddo
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! tmp = tmp - b(i)
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! print*, i, tmp
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!enddo
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2024-01-16 23:10:44 +01:00
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deallocate(A_inv, b)
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return
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end
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! ---
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