added charge-harmonizer one-body Jastrow
This commit is contained in:
AbdAmmar
parent
fbcd70db2c
commit
c3c65927ca
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@ -7,6 +7,12 @@ BEGIN_PROVIDER [double precision, j1e_val, (n_points_final_grid)]
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integer :: ipoint, i, j, p
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double precision :: x, y, z, dx, dy, dz, d2
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double precision :: a, c, tmp
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double precision :: time0, time1
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PROVIDE j1e_type
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call wall_time(time0)
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print*, ' providing j1e_val ...'
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if(j1e_type .eq. "none") then
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@ -46,29 +52,40 @@ BEGIN_PROVIDER [double precision, j1e_val, (n_points_final_grid)]
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else
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print *, ' Error: Unknown j1e_type = ', j1e_type
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print *, ' Error in j1e_val: Unknown j1e_type = ', j1e_type
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stop
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endif
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call wall_time(time1)
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print*, ' Wall time for j1e_val (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, j1e_dx, (n_points_final_grid)]
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&BEGIN_PROVIDER [double precision, j1e_dy, (n_points_final_grid)]
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&BEGIN_PROVIDER [double precision, j1e_dz, (n_points_final_grid)]
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BEGIN_PROVIDER [double precision, j1e_gradx, (n_points_final_grid)]
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&BEGIN_PROVIDER [double precision, j1e_grady, (n_points_final_grid)]
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&BEGIN_PROVIDER [double precision, j1e_gradz, (n_points_final_grid)]
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implicit none
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integer :: ipoint, i, j, p
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double precision :: x, y, z, dx, dy, dz, d2
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double precision :: a, c, g, tmp_x, tmp_y, tmp_z
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integer :: ipoint, i, j, p
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double precision :: x, y, z, dx, dy, dz, d2
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double precision :: a, c, g, tmp_x, tmp_y, tmp_z
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double precision :: time0, time1
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double precision, allocatable :: Pa(:,:), Pb(:,:), Pt(:,:)
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PROVIDE j1e_type
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call wall_time(time0)
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print*, ' providing j1e_grad ...'
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if(j1e_type .eq. "none") then
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j1e_dx = 0.d0
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j1e_dy = 0.d0
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j1e_dz = 0.d0
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j1e_gradx = 0.d0
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j1e_grady = 0.d0
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j1e_gradz = 0.d0
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elseif(j1e_type .eq. "gauss") then
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@ -104,14 +121,105 @@ END_PROVIDER
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enddo
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enddo
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j1e_dx(ipoint) = tmp_x
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j1e_dy(ipoint) = tmp_y
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j1e_dz(ipoint) = tmp_z
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j1e_gradx(ipoint) = 2.d0 * tmp_x
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j1e_grady(ipoint) = 2.d0 * tmp_y
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j1e_gradz(ipoint) = 2.d0 * tmp_z
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enddo
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elseif(j1e_type .eq. "charge-harmonizer") then
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! The - sign is in the integral over r2
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! [(N-1)/2N] x \sum_{\mu,\nu} P_{\mu,\nu} \int dr2 [-1 * \grad_r1 J(r1,r2)] \phi_\mu(r2) \phi_nu(r2)
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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 int2_grad1_u2b_ao
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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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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_grad1_u2b_ao(1,1,1,1), ao_num*ao_num, Pt, 1, 0.d0, j1e_gradx, 1)
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call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2b_ao(1,1,1,2), ao_num*ao_num, Pt, 1, 0.d0, j1e_grady, 1)
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call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2b_ao(1,1,1,3), ao_num*ao_num, Pt, 1, 0.d0, j1e_gradz, 1)
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deallocate(Pa, Pb, Pt)
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else
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print *, ' Error in j1e_grad: Unknown j1e_type = ', j1e_type
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stop
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endif
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call wall_time(time1)
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print*, ' Wall time for j1e_grad (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, j1e_lapl, (n_points_final_grid)]
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implicit none
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integer :: ipoint, i, j, p
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double precision :: x, y, z, dx, dy, dz, d2
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double precision :: a, c, g, tmp
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if(j1e_type .eq. "none") then
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j1e_lapl = 0.d0
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elseif(j1e_type .eq. "gauss") then
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! - \sum_{A} (r - R_A) \sum_p c_{p_A} \exp(-\alpha_{p_A} (r - R_A)^2)
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PROVIDE j1e_size j1e_coef j1e_expo
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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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tmp = 0.d0
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do j = 1, nucl_num
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dx = x - nucl_coord(j,1)
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dy = y - nucl_coord(j,2)
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dz = z - nucl_coord(j,3)
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d2 = dx*dx + dy*dy + dz*dz
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do p = 1, j1e_size
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c = j1e_coef(p,j)
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a = j1e_expo(p,j)
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g = c * a * dexp(-a*d2)
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tmp = tmp + (2.d0 * a * d2 - 3.d0) * g
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enddo
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enddo
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j1e_lapl(ipoint) = tmp
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enddo
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else
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print *, ' Error: Unknown j1e_type = ', j1e_type
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print *, ' Error in j1e_lapl: Unknown j1e_type = ', j1e_type
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stop
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endif
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@ -120,4 +228,3 @@ END_PROVIDER
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! ---
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@ -0,0 +1,181 @@
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! ---
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BEGIN_PROVIDER [double precision, int2_grad1_u2b_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_u2b_ao(i,j,ipoint,:) = \int dr2 [-1 * \grad_r1 J_2b(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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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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PROVIDE j2e_type
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call wall_time(time0)
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print*, ' providing int2_grad1_u2b_ao ...'
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if(tc_integ_type .eq. "numeric") then
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! TODO combine 1shot & int2_grad1_u12_ao_num
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PROVIDE int2_grad1_u12_ao_num
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int2_grad1_u2b_ao = int2_grad1_u12_ao_num
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!PROVIDE int2_grad1_u12_ao_num_1shot
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!int2_grad1_u2b_ao = int2_grad1_u12_ao_num_1shot
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elseif(tc_integ_type .eq. "semi-analytic") then
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! ---
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if((j2e_type .eq. "rs-dft") .and. (env_type .eq. "none")) then
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PROVIDE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu
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int2_grad1_u2b_ao = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, x, y, z, tmp1) &
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!$OMP SHARED ( ao_num, n_points_final_grid, final_grid_points &
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!$OMP , v_ij_erf_rk_cst_mu, x_v_ij_erf_rk_cst_mu, int2_grad1_u2b_ao)
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!$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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do j = 1, ao_num
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do i = 1, ao_num
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tmp1 = v_ij_erf_rk_cst_mu(i,j,ipoint)
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int2_grad1_u2b_ao(i,j,ipoint,1) = 0.5d0 * (tmp1 * x - x_v_ij_erf_rk_cst_mu(i,j,ipoint,1))
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int2_grad1_u2b_ao(i,j,ipoint,2) = 0.5d0 * (tmp1 * y - x_v_ij_erf_rk_cst_mu(i,j,ipoint,2))
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int2_grad1_u2b_ao(i,j,ipoint,3) = 0.5d0 * (tmp1 * z - x_v_ij_erf_rk_cst_mu(i,j,ipoint,3))
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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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elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "prod-gauss")) then
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PROVIDE env_type env_val env_grad
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PROVIDE v_ij_erf_rk_cst_mu_env v_ij_u_cst_mu_env_an x_v_ij_erf_rk_cst_mu_env
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int2_grad1_u2b_ao = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, x, y, z, tmp0, tmp1, tmp2, tmp0_x, tmp0_y, tmp0_z) &
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!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, env_val, env_grad, &
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!$OMP v_ij_erf_rk_cst_mu_env, v_ij_u_cst_mu_env_an, x_v_ij_erf_rk_cst_mu_env, int2_grad1_u2b_ao)
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!$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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tmp0 = 0.5d0 * env_val(ipoint)
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tmp0_x = env_grad(1,ipoint)
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tmp0_y = env_grad(2,ipoint)
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tmp0_z = env_grad(3,ipoint)
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do j = 1, ao_num
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do i = 1, ao_num
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tmp1 = tmp0 * v_ij_erf_rk_cst_mu_env(i,j,ipoint)
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tmp2 = v_ij_u_cst_mu_env_an(i,j,ipoint)
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int2_grad1_u2b_ao(i,j,ipoint,1) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,1) - tmp2 * tmp0_x
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int2_grad1_u2b_ao(i,j,ipoint,2) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,2) - tmp2 * tmp0_y
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int2_grad1_u2b_ao(i,j,ipoint,3) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,3) - tmp2 * tmp0_z
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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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elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "sum-gauss")) then
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PROVIDE mu_erf
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PROVIDE env_type env_val env_grad
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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
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PROVIDE Ir2_rsdft_gauss_Du
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tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
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int2_grad1_u2b_ao = 0.d0
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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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!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
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!$OMP tmp_ct, env_val, env_grad, Ir2_rsdft_long_Du_0, &
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!$OMP Ir2_rsdft_long_Du_x, Ir2_rsdft_long_Du_y, &
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!$OMP Ir2_rsdft_long_Du_z, Ir2_rsdft_gauss_Du, &
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!$OMP Ir2_rsdft_long_Du_2, int2_grad1_u2b_ao)
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!$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 = 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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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)
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int2_grad1_u2b_ao(i,j,ipoint,1) = -Ir2_rsdft_long_Du_0(i,j,ipoint) * tmp0_x + tmp1 * Ir2_rsdft_long_Du_x(i,j,ipoint) - dx * tmp2 + tmp1_x * Ir2_rsdft_gauss_Du(i,j,ipoint)
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int2_grad1_u2b_ao(i,j,ipoint,2) = -Ir2_rsdft_long_Du_0(i,j,ipoint) * tmp0_y + tmp1 * Ir2_rsdft_long_Du_y(i,j,ipoint) - dy * tmp2 + tmp1_y * Ir2_rsdft_gauss_Du(i,j,ipoint)
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int2_grad1_u2b_ao(i,j,ipoint,3) = -Ir2_rsdft_long_Du_0(i,j,ipoint) * tmp0_z + tmp1 * Ir2_rsdft_long_Du_z(i,j,ipoint) - dz * tmp2 + tmp1_z * Ir2_rsdft_gauss_Du(i,j,ipoint)
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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_grad1_u2b_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_grad1_u2b_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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@ -119,8 +119,6 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
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!$OMP END DO
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!$OMP END PARALLEL
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FREE v_ij_erf_rk_cst_mu_env v_ij_u_cst_mu_env_an x_v_ij_erf_rk_cst_mu_env
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elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "sum-gauss")) then
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PROVIDE mu_erf
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@ -190,7 +188,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
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PROVIDE elec_num
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PROVIDE ao_overlap
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PROVIDE j1e_dx j1e_dy j1e_dz
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PROVIDE j1e_gradx j1e_grady j1e_gradz
|
||||
|
||||
tmp_ct = 1.d0 / (dble(elec_num) - 1.d0)
|
||||
|
||||
|
|
@ -198,12 +196,12 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
|
|||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, tmp0_x, tmp0_y, tmp0_z) &
|
||||
!$OMP SHARED (ao_num, n_points_final_grid, tmp_ct, &
|
||||
!$OMP j1e_dx, j1e_dy, j1e_dz, ao_overlap, int2_grad1_u12_ao)
|
||||
!$OMP j1e_gradx, j1e_grady, j1e_gradz, ao_overlap, int2_grad1_u12_ao)
|
||||
!$OMP DO SCHEDULE (static)
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp0_x = tmp_ct * j1e_dx(ipoint)
|
||||
tmp0_y = tmp_ct * j1e_dy(ipoint)
|
||||
tmp0_z = tmp_ct * j1e_dz(ipoint)
|
||||
tmp0_x = tmp_ct * j1e_gradx(ipoint)
|
||||
tmp0_y = tmp_ct * j1e_grady(ipoint)
|
||||
tmp0_z = tmp_ct * j1e_gradz(ipoint)
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
int2_grad1_u12_ao(i,j,ipoint,1) = int2_grad1_u12_ao(i,j,ipoint,1) + tmp0_x * ao_overlap(i,j)
|
||||
|
|
@ -217,7 +215,13 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
|
|||
|
||||
else
|
||||
|
||||
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
|
||||
if((j2e_type .eq. "rs-dft") .and. (env_type .eq. "none")) then
|
||||
FREE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu
|
||||
elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "prod-gauss")) then
|
||||
FREE v_ij_erf_rk_cst_mu_env v_ij_u_cst_mu_env_an x_v_ij_erf_rk_cst_mu_env
|
||||
elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "sum-gauss")) then
|
||||
FREE Ir2_rsdft_long_Du_0 Ir2_rsdft_long_Du_x Ir2_rsdft_long_Du_y Ir2_rsdft_long_Du_z Ir2_rsdft_gauss_Du Ir2_rsdft_long_Du_2
|
||||
endif
|
||||
|
||||
endif ! j1e_type
|
||||
|
||||
|
|
@ -519,7 +523,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
|
|||
|
||||
PROVIDE elec_num
|
||||
PROVIDE ao_overlap
|
||||
PROVIDE j1e_dx j1e_dy j1e_dz
|
||||
PROVIDE j1e_gradx j1e_grady j1e_gradz
|
||||
|
||||
tmp_ct1 = 1.0d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
|
||||
tmp_ct2 = 1.0d0 / (dble(elec_num) - 1.d0)
|
||||
|
|
@ -531,7 +535,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
|
|||
!$OMP tmp0_x, tmp0_y, tmp0_z) &
|
||||
!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
|
||||
!$OMP tmp_ct1, tmp_ct2, env_val, env_grad, &
|
||||
!$OMP j1e_dx, j1e_dy, j1e_dz, &
|
||||
!$OMP j1e_gradx, j1e_grady, j1e_gradz, &
|
||||
!$OMP Ir2_rsdft_long_Du_0, Ir2_rsdft_long_Du_2, &
|
||||
!$OMP Ir2_rsdft_long_Du_x, Ir2_rsdft_long_Du_y, &
|
||||
!$OMP Ir2_rsdft_long_Du_z, Ir2_rsdft_gauss_Du, &
|
||||
|
|
@ -548,9 +552,9 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
|
|||
dy1 = env_grad(2,ipoint)
|
||||
dz1 = env_grad(3,ipoint)
|
||||
|
||||
dx2 = j1e_dx(ipoint)
|
||||
dy2 = j1e_dy(ipoint)
|
||||
dz2 = j1e_dz(ipoint)
|
||||
dx2 = j1e_gradx(ipoint)
|
||||
dy2 = j1e_grady(ipoint)
|
||||
dz2 = j1e_gradz(ipoint)
|
||||
|
||||
dr12 = dx1*dx2 + dy1*dy2 + dz1*dz2
|
||||
|
||||
|
|
|
|||
|
|
@ -26,28 +26,33 @@ program test_non_h
|
|||
|
||||
!call test_v_ij_u_cst_mu_env_an()
|
||||
|
||||
call test_int2_grad1_u12_square_ao()
|
||||
call test_int2_grad1_u12_ao()
|
||||
!call test_int2_grad1_u12_square_ao()
|
||||
!call test_int2_grad1_u12_ao()
|
||||
|
||||
call test_j1e_grad()
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine routine_fit
|
||||
implicit none
|
||||
integer :: i,nx
|
||||
double precision :: dx,xmax,x,j_mu,j_mu_F_x_j,j_mu_fit_gauss
|
||||
nx = 500
|
||||
xmax = 5.d0
|
||||
dx = xmax/dble(nx)
|
||||
x = 0.d0
|
||||
print*,'coucou',mu_erf
|
||||
do i = 1, nx
|
||||
write(33,'(100(F16.10,X))') x,j_mu(x),j_mu_F_x_j(x),j_mu_fit_gauss(x)
|
||||
x += dx
|
||||
enddo
|
||||
|
||||
implicit none
|
||||
integer :: i,nx
|
||||
double precision :: dx,xmax,x,j_mu,j_mu_F_x_j,j_mu_fit_gauss
|
||||
|
||||
nx = 500
|
||||
xmax = 5.d0
|
||||
dx = xmax/dble(nx)
|
||||
x = 0.d0
|
||||
print*,'coucou',mu_erf
|
||||
do i = 1, nx
|
||||
write(33,'(100(F16.10,X))') x,j_mu(x),j_mu_F_x_j(x),j_mu_fit_gauss(x)
|
||||
x += dx
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine test_ipp()
|
||||
|
||||
|
|
@ -561,7 +566,7 @@ subroutine test_int2_grad1_u12_square_ao()
|
|||
print*, ' accuracy(%) = ', 100.d0 * accu / norm
|
||||
|
||||
return
|
||||
end subroutine test_int2_grad1_u12_square_ao
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
|
|
@ -605,7 +610,108 @@ subroutine test_int2_grad1_u12_ao()
|
|||
print*, ' accuracy(%) = ', 100.d0 * accu / norm
|
||||
|
||||
return
|
||||
end subroutine test_int2_grad1_u12_ao
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine test_j1e_grad()
|
||||
|
||||
implicit none
|
||||
integer :: i, j, ipoint
|
||||
double precision :: g
|
||||
double precision :: x_loops, x_dgemm, diff, thr, accu, norm
|
||||
double precision, allocatable :: pa(:,:), Pb(:,:), Pt(:,:)
|
||||
double precision, allocatable :: x(:), y(:), z(:)
|
||||
|
||||
PROVIDE int2_grad1_u2b_ao
|
||||
PROVIDE mo_coef
|
||||
|
||||
allocate(Pa(ao_num,ao_num), Pb(ao_num,ao_num), Pt(ao_num,ao_num))
|
||||
|
||||
call dgemm( 'N', 'T', ao_num, ao_num, elec_alpha_num, 1.d0 &
|
||||
, mo_coef, size(mo_coef, 1), mo_coef, size(mo_coef, 1) &
|
||||
, 0.d0, Pa, size(Pa, 1))
|
||||
|
||||
if(elec_alpha_num .eq. elec_beta_num) then
|
||||
Pb = Pa
|
||||
else
|
||||
call dgemm( 'N', 'T', ao_num, ao_num, elec_beta_num, 1.d0 &
|
||||
, mo_coef, size(mo_coef, 1), mo_coef, size(mo_coef, 1) &
|
||||
, 0.d0, Pb, size(Pb, 1))
|
||||
endif
|
||||
Pt = Pa + Pa
|
||||
|
||||
|
||||
g = 0.5d0 * (dble(elec_num) - 1.d0) / dble(elec_num)
|
||||
|
||||
allocate(x(n_points_final_grid), y(n_points_final_grid), z(n_points_final_grid))
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
x(ipoint) = 0.d0
|
||||
y(ipoint) = 0.d0
|
||||
z(ipoint) = 0.d0
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
x(ipoint) = x(ipoint) + g * Pt(i,j) * int2_grad1_u2b_ao(i,j,ipoint,1)
|
||||
y(ipoint) = y(ipoint) + g * Pt(i,j) * int2_grad1_u2b_ao(i,j,ipoint,2)
|
||||
z(ipoint) = z(ipoint) + g * Pt(i,j) * int2_grad1_u2b_ao(i,j,ipoint,3)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate(Pa, Pb, Pt)
|
||||
|
||||
! ---
|
||||
|
||||
thr = 1d-10
|
||||
norm = 0.d0
|
||||
accu = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
x_loops = x (ipoint)
|
||||
x_dgemm = j1e_gradx(ipoint)
|
||||
diff = dabs(x_loops - x_dgemm)
|
||||
if(diff .gt. thr) then
|
||||
print *, ' problem in j1e_gradx on:', ipoint
|
||||
print *, ' loops :', x_loops
|
||||
print *, ' dgemm :', x_dgemm
|
||||
stop
|
||||
endif
|
||||
accu += diff
|
||||
norm += dabs(x_loops)
|
||||
|
||||
x_loops = y (ipoint)
|
||||
x_dgemm = j1e_grady(ipoint)
|
||||
diff = dabs(x_loops - x_dgemm)
|
||||
if(diff .gt. thr) then
|
||||
print *, ' problem in j1e_grady on:', ipoint
|
||||
print *, ' loops :', x_loops
|
||||
print *, ' dgemm :', x_dgemm
|
||||
stop
|
||||
endif
|
||||
accu += diff
|
||||
norm += dabs(x_loops)
|
||||
|
||||
x_loops = z (ipoint)
|
||||
x_dgemm = j1e_gradz(ipoint)
|
||||
diff = dabs(x_loops - x_dgemm)
|
||||
if(diff .gt. thr) then
|
||||
print *, ' problem in j1e_gradz on:', ipoint
|
||||
print *, ' loops :', x_loops
|
||||
print *, ' dgemm :', x_dgemm
|
||||
stop
|
||||
endif
|
||||
accu += diff
|
||||
norm += dabs(x_loops)
|
||||
|
||||
enddo
|
||||
|
||||
deallocate(x, y, z)
|
||||
|
||||
print*, ' accuracy(%) = ', 100.d0 * accu / norm
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue