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Introducing qmckl
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@ -3,3 +3,4 @@ hamiltonian
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jastrow
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ao_tc_eff_map
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bi_ortho_mos
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trexio
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@ -34,21 +34,58 @@ subroutine print_aos()
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PROVIDE final_grid_points aos_in_r_array aos_grad_in_r_array aos_lapl_in_r_array
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do ipoint = 1, n_points_final_grid
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r(:) = final_grid_points(:,ipoint)
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print*, r
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enddo
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! do ipoint = 1, n_points_final_grid
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! r(:) = final_grid_points(:,ipoint)
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! print*, r
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! enddo
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double precision :: accu_vgl(5)
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double precision :: accu_vgl_nrm(5)
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do ipoint = 1, n_points_final_grid
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r(:) = final_grid_points(:,ipoint)
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do i = 1, ao_num
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ao_val = aos_in_r_array (i,ipoint)
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ao_der(:) = aos_grad_in_r_array(i,ipoint,:)
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ao_lap = aos_lapl_in_r_array(1,i,ipoint) + aos_lapl_in_r_array(2,i,ipoint) + aos_lapl_in_r_array(3,i,ipoint)
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write(*, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap
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write(111, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap
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enddo
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enddo
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do ipoint = 1, n_points_final_grid
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do i = 1, ao_num
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ao_val = aos_in_r_array_qmckl (i,ipoint)
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ao_der(:) = aos_grad_in_r_array_qmckl(i,ipoint,:)
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ao_lap = aos_lapl_in_r_array_qmckl(i,ipoint)
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write(222, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap
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enddo
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enddo
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accu_vgl = 0.d0
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accu_vgl_nrm = 0.d0
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do ipoint = 1, n_points_final_grid
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do i = 1, ao_num
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ao_val = aos_in_r_array (i,ipoint)
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ao_der(:) = aos_grad_in_r_array(i,ipoint,:)
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ao_lap = aos_lapl_in_r_array(1,i,ipoint) + aos_lapl_in_r_array(2,i,ipoint) + aos_lapl_in_r_array(3,i,ipoint)
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accu_vgl_nrm(1) += dabs(ao_val)
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accu_vgl_nrm(2) += dabs(ao_der(1))
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accu_vgl_nrm(3) += dabs(ao_der(2))
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accu_vgl_nrm(4) += dabs(ao_der(3))
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accu_vgl_nrm(5) += dabs(ao_lap)
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ao_val -= aos_in_r_array_qmckl (i,ipoint)
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ao_der(:) -= aos_grad_in_r_array_qmckl(i,ipoint,:)
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ao_lap -= aos_lapl_in_r_array_qmckl(i,ipoint)
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accu_vgl(1) += dabs(ao_val)
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accu_vgl(2) += dabs(ao_der(1))
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accu_vgl(3) += dabs(ao_der(2))
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accu_vgl(4) += dabs(ao_der(3))
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accu_vgl(5) += dabs(ao_lap)
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enddo
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enddo
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accu_vgl(:) *= 1.d0 / accu_vgl_nrm(:)
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print *, accu_vgl
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return
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end
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@ -75,3 +75,107 @@ BEGIN_PROVIDER [ integer*8, qmckl_ctx_jastrow ]
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, aos_in_r_array_qmckl, (ao_num,n_points_final_grid)]
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&BEGIN_PROVIDER [ double precision, aos_grad_in_r_array_qmckl, (ao_num,n_points_final_grid,3)]
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&BEGIN_PROVIDER [ double precision, aos_lapl_in_r_array_qmckl, (ao_num, n_points_final_grid)]
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implicit none
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BEGIN_DOC
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! AOS computed with qmckl
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END_DOC
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use qmckl
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integer*8 :: qmckl_ctx
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integer(qmckl_exit_code) :: rc
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qmckl_ctx = qmckl_context_create()
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rc = qmckl_trexio_read(qmckl_ctx, trexio_file, 1_8*len(trim(trexio_filename)))
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if (rc /= QMCKL_SUCCESS) then
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print *, irp_here, 'qmckl error in read_trexio'
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rc = qmckl_check(qmckl_ctx, rc)
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stop -1
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endif
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rc = qmckl_set_point(qmckl_ctx, 'N', n_points_final_grid*1_8, final_grid_points, n_points_final_grid*3_8)
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if (rc /= QMCKL_SUCCESS) then
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print *, irp_here, 'qmckl error in set_electron_point'
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rc = qmckl_check(qmckl_ctx, rc)
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stop -1
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endif
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double precision, allocatable :: vgl(:,:,:)
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allocate( vgl(ao_num,5,n_points_final_grid))
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rc = qmckl_get_ao_basis_ao_vgl_inplace(qmckl_ctx, vgl, n_points_final_grid*ao_num*5_8)
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if (rc /= QMCKL_SUCCESS) then
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print *, irp_here, 'qmckl error in get_ao_vgl'
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rc = qmckl_check(qmckl_ctx, rc)
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stop -1
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endif
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integer :: i,k
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do k=1,n_points_final_grid
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do i=1,ao_num
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aos_in_r_array_qmckl(i,k) = vgl(i,1,k)
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aos_grad_in_r_array_qmckl(i,k,1) = vgl(i,2,k)
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aos_grad_in_r_array_qmckl(i,k,2) = vgl(i,3,k)
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aos_grad_in_r_array_qmckl(i,k,3) = vgl(i,4,k)
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aos_lapl_in_r_array_qmckl(i,k) = vgl(i,5,k)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mos_in_r_array_qmckl, (mo_num,n_points_final_grid)]
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&BEGIN_PROVIDER [ double precision, mos_grad_in_r_array_qmckl, (mo_num,n_points_final_grid,3)]
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&BEGIN_PROVIDER [ double precision, mos_lapl_in_r_array_qmckl, (mo_num, n_points_final_grid)]
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implicit none
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BEGIN_DOC
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! moS computed with qmckl
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END_DOC
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use qmckl
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integer*8 :: qmckl_ctx
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integer(qmckl_exit_code) :: rc
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qmckl_ctx = qmckl_context_create()
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rc = qmckl_trexio_read(qmckl_ctx, trexio_file, 1_8*len(trim(trexio_filename)))
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if (rc /= QMCKL_SUCCESS) then
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print *, irp_here, 'qmckl error in read_trexio'
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rc = qmckl_check(qmckl_ctx, rc)
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stop -1
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endif
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rc = qmckl_set_point(qmckl_ctx, 'N', n_points_final_grid*1_8, final_grid_points, n_points_final_grid*3_8)
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if (rc /= QMCKL_SUCCESS) then
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print *, irp_here, 'qmckl error in set_electron_point'
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rc = qmckl_check(qmckl_ctx, rc)
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stop -1
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endif
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double precision, allocatable :: vgl(:,:,:)
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allocate( vgl(mo_num,5,n_points_final_grid))
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rc = qmckl_get_mo_basis_mo_vgl_inplace(qmckl_ctx, vgl, n_points_final_grid*mo_num*5_8)
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if (rc /= QMCKL_SUCCESS) then
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print *, irp_here, 'qmckl error in get_mo_vgl'
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rc = qmckl_check(qmckl_ctx, rc)
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stop -1
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endif
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integer :: i,k
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do k=1,n_points_final_grid
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do i=1,mo_num
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mos_in_r_array_qmckl(i,k) = vgl(i,1,k)
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mos_grad_in_r_array_qmckl(i,k,1) = vgl(i,2,k)
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mos_grad_in_r_array_qmckl(i,k,2) = vgl(i,3,k)
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mos_grad_in_r_array_qmckl(i,k,3) = vgl(i,4,k)
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mos_lapl_in_r_array_qmckl(i,k) = vgl(i,5,k)
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enddo
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enddo
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END_PROVIDER
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