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https://github.com/QuantumPackage/qp2.git
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added jast_type 0
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402a6e8988
@ -1,4 +1,72 @@
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! ---
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BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2, (ao_num, ao_num, n_points_final_grid)]
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BEGIN_DOC
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!
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! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) [1 - erf(mu r12)]^2
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!
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END_DOC
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implicit none
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integer :: i, j, ipoint, i_fit
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double precision :: r(3), expo_fit, coef_fit
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double precision :: tmp
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double precision :: wall0, wall1
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double precision, external :: overlap_gauss_r12_ao
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print*, ' providing int2_grad1u2_grad2u2 ...'
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call wall_time(wall0)
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provide mu_erf final_grid_points j1b_pen
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int2_grad1u2_grad2u2 = 0.d0
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!$OMP PARALLEL DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, i_fit, r, coef_fit, expo_fit, tmp) &
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!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, ng_fit_jast, &
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!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2,int2_grad1u2_grad2u2)
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!$OMP DO
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do ipoint = 1, n_points_final_grid
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r(1) = final_grid_points(1,ipoint)
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r(2) = final_grid_points(2,ipoint)
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r(3) = final_grid_points(3,ipoint)
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do i = 1, ao_num
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do j = i, ao_num
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tmp = 0.d0
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do i_fit = 1, ng_fit_jast
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expo_fit = expo_gauss_1_erf_x_2(i_fit)
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coef_fit = coef_gauss_1_erf_x_2(i_fit)
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tmp += -0.25d0 * coef_fit * overlap_gauss_r12_ao(r, expo_fit, i, j)
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enddo
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int2_grad1u2_grad2u2(j,i,ipoint) = tmp
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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do ipoint = 1, n_points_final_grid
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do i = 2, ao_num
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do j = 1, i-1
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int2_grad1u2_grad2u2(j,i,ipoint) = int2_grad1u2_grad2u2(i,j,ipoint)
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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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print*, ' wall time for int2_grad1u2_grad2u2 =', wall1 - wall0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n_points_final_grid)]
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@ -53,13 +53,13 @@ subroutine compute_ao_tc_sym_two_e_pot_jl(j, l, n_integrals, buffer_i, buffer_va
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integral_erf = ao_two_e_integral_erf(i, k, j, l)
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integral = integral_erf + integral_pot
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if( j1b_type .eq. 1 ) then
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!print *, ' j1b type 1 is added'
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integral = integral + j1b_gauss_2e_j1(i, k, j, l)
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elseif( j1b_type .eq. 2 ) then
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!print *, ' j1b type 2 is added'
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integral = integral + j1b_gauss_2e_j2(i, k, j, l)
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endif
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!if( j1b_type .eq. 1 ) then
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! !print *, ' j1b type 1 is added'
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! integral = integral + j1b_gauss_2e_j1(i, k, j, l)
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!elseif( j1b_type .eq. 2 ) then
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! !print *, ' j1b type 2 is added'
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! integral = integral + j1b_gauss_2e_j2(i, k, j, l)
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!endif
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if(abs(integral) < thr) then
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cycle
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@ -8,22 +8,22 @@ BEGIN_PROVIDER [double precision, ao_one_e_integrals_tc_tot, (ao_num,ao_num)]
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ao_one_e_integrals_tc_tot = ao_one_e_integrals
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provide j1b_type
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!provide j1b_type
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if( (j1b_type .eq. 1) .or. (j1b_type .eq. 2) ) then
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print *, ' do things properly !'
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stop
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!if( (j1b_type .eq. 1) .or. (j1b_type .eq. 2) ) then
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!
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! print *, ' do things properly !'
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! stop
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!do i = 1, ao_num
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! do j = 1, ao_num
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! ao_one_e_integrals_tc_tot(j,i) += ( j1b_gauss_hermI (j,i) &
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! + j1b_gauss_hermII (j,i) &
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! + j1b_gauss_nonherm(j,i) )
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! enddo
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!enddo
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! !do i = 1, ao_num
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! ! do j = 1, ao_num
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! ! ao_one_e_integrals_tc_tot(j,i) += ( j1b_gauss_hermI (j,i) &
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! ! + j1b_gauss_hermII (j,i) &
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! ! + j1b_gauss_nonherm(j,i) )
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! ! enddo
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! !enddo
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endif
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!endif
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END_PROVIDER
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@ -19,8 +19,12 @@
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END_DOC
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implicit none
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integer :: ipoint, jpoint
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double precision :: r1(3), r2(3)
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integer :: ipoint, jpoint
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double precision :: r1(3), r2(3)
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double precision :: v1b_r1, v1b_r2, u2b_r12
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double precision :: grad1_v1b(3), grad1_u2b(3)
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double precision :: dx, dy, dz
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double precision, external :: j12_mu, j1b_nucl
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PROVIDE j1b_type
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PROVIDE final_grid_points_extra
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@ -28,12 +32,43 @@
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grad1_u12_num = 0.d0
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grad1_u12_squared_num = 0.d0
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if((j1b_type .ge. 100) .and. (j1b_type .lt. 200)) then
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if(j1b_type .eq. 100) then
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double precision :: v1b_r1, v1b_r2, u2b_r12
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double precision :: grad1_v1b(3), grad1_u2b(3)
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double precision :: dx, dy, dz
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double precision, external :: j12_mu, j1b_nucl
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, jpoint, r1, r2, v1b_r1, v1b_r2, u2b_r12, grad1_v1b, grad1_u2b, dx, dy, dz) &
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!$OMP SHARED (n_points_final_grid, n_points_extra_final_grid, final_grid_points, &
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!$OMP final_grid_points_extra, grad1_u12_num, grad1_u12_squared_num)
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!$OMP DO SCHEDULE (static)
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do ipoint = 1, n_points_final_grid ! r1
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r1(1) = final_grid_points(1,ipoint)
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r1(2) = final_grid_points(2,ipoint)
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r1(3) = final_grid_points(3,ipoint)
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do jpoint = 1, n_points_extra_final_grid ! r2
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r2(1) = final_grid_points_extra(1,jpoint)
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r2(2) = final_grid_points_extra(2,jpoint)
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r2(3) = final_grid_points_extra(3,jpoint)
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call grad1_j12_mu(r1, r2, grad1_u2b)
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dx = grad1_u2b(1)
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dy = grad1_u2b(2)
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dz = grad1_u2b(3)
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grad1_u12_num(jpoint,ipoint,1) = dx
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grad1_u12_num(jpoint,ipoint,2) = dy
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grad1_u12_num(jpoint,ipoint,3) = dz
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grad1_u12_squared_num(jpoint,ipoint) = dx*dx + dy*dy + dz*dz
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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elseif((j1b_type .gt. 100) .and. (j1b_type .lt. 200)) then
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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@ -41,7 +41,34 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
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else
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if(j1b_type .eq. 3) then
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if(j1b_type .eq. 0) then
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PROVIDE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu
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int2_grad1_u12_ao = 0.d0
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!$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_u12_ao)
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!$OMP DO SCHEDULE (static)
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do ipoint = 1, n_points_final_grid
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x = final_grid_points(1,ipoint)
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y = final_grid_points(2,ipoint)
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z = final_grid_points(3,ipoint)
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do j = 1, ao_num
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do i = 1, ao_num
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tmp1 = v_ij_erf_rk_cst_mu(i,j,ipoint)
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int2_grad1_u12_ao(i,j,ipoint,1) = 0.5d0 * (tmp1 * x - x_v_ij_erf_rk_cst_mu(i,j,ipoint,1))
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int2_grad1_u12_ao(i,j,ipoint,2) = 0.5d0 * (tmp1 * y - x_v_ij_erf_rk_cst_mu(i,j,ipoint,2))
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int2_grad1_u12_ao(i,j,ipoint,3) = 0.5d0 * (tmp1 * z - x_v_ij_erf_rk_cst_mu(i,j,ipoint,3))
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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elseif(j1b_type .eq. 3) then
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PROVIDE v_1b_grad v_ij_erf_rk_cst_mu_j1b v_ij_u_cst_mu_j1b x_v_ij_erf_rk_cst_mu_j1b
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@ -172,7 +199,27 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
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PROVIDE j1b_type
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if(j1b_type .eq. 3) then
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if(j1b_type .eq. 0) then
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PROVIDE int2_grad1u2_grad2u2
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int2_grad1_u12_square_ao = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, j, ipoint) &
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!$OMP SHARED (int2_grad1_u12_square_ao, ao_num, n_points_final_grid, int2_grad1u2_grad2u2)
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!$OMP DO SCHEDULE (static)
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do ipoint = 1, n_points_final_grid
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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_square_ao(i,j,ipoint) = int2_grad1u2_grad2u2(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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elseif(j1b_type .eq. 3) then
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PROVIDE u12sq_j1bsq u12_grad1_u12_j1b_grad1_j1b grad12_j12
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@ -11,6 +11,13 @@ BEGIN_PROVIDER [double precision, ao_vartc_int_chemist, (ao_num, ao_num, ao_num,
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call wall_time(wall0)
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if(test_cycle_tc) then
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PROVIDE j1b_type
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if(j1b_type .ne. 3) then
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print*, ' TC integrals with cycle can not be used for j1b_type =', j1b_type
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stop
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endif
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do j = 1, ao_num
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do l = 1, ao_num
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do i = 1, ao_num
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@ -20,7 +27,9 @@ BEGIN_PROVIDER [double precision, ao_vartc_int_chemist, (ao_num, ao_num, ao_num,
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enddo
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enddo
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enddo
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else
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do j = 1, ao_num
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do l = 1, ao_num
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do i = 1, ao_num
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@ -30,6 +39,7 @@ BEGIN_PROVIDER [double precision, ao_vartc_int_chemist, (ao_num, ao_num, ao_num,
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enddo
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enddo
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enddo
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endif
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call wall_time(wall1)
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@ -50,6 +60,12 @@ BEGIN_PROVIDER [double precision, ao_tc_int_chemist, (ao_num, ao_num, ao_num, ao
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if(test_cycle_tc) then
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PROVIDE j1b_type
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if(j1b_type .ne. 3) then
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print*, ' TC integrals with cycle can not be used for j1b_type =', j1b_type
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stop
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endif
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ao_tc_int_chemist = ao_tc_int_chemist_test
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else
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@ -176,7 +176,7 @@ default: 1.e-7
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type: logical
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doc: If |true|, the integrals of the three-body jastrow are computed with cycles
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interface: ezfio,provider,ocaml
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default: Flase
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default: False
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[thresh_biorthog_diag]
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type: Threshold
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