From b14325fef482bdf6cb471b40edf8fa46f2aeac65 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 6 May 2024 18:21:58 +0200 Subject: [PATCH] Introducing qmckl --- plugins/local/non_h_ints_mu/NEED | 1 + plugins/local/non_h_ints_mu/deb_aos.irp.f | 49 ++++++++-- plugins/local/non_h_ints_mu/qmckl.irp.f | 104 ++++++++++++++++++++++ 3 files changed, 148 insertions(+), 6 deletions(-) diff --git a/plugins/local/non_h_ints_mu/NEED b/plugins/local/non_h_ints_mu/NEED index 48c1c24b..5ca1d543 100644 --- a/plugins/local/non_h_ints_mu/NEED +++ b/plugins/local/non_h_ints_mu/NEED @@ -3,3 +3,4 @@ hamiltonian jastrow ao_tc_eff_map bi_ortho_mos +trexio diff --git a/plugins/local/non_h_ints_mu/deb_aos.irp.f b/plugins/local/non_h_ints_mu/deb_aos.irp.f index c9bc9c9a..86d011fb 100644 --- a/plugins/local/non_h_ints_mu/deb_aos.irp.f +++ b/plugins/local/non_h_ints_mu/deb_aos.irp.f @@ -34,21 +34,58 @@ subroutine print_aos() PROVIDE final_grid_points aos_in_r_array aos_grad_in_r_array aos_lapl_in_r_array - do ipoint = 1, n_points_final_grid - r(:) = final_grid_points(:,ipoint) - print*, r - enddo +! do ipoint = 1, n_points_final_grid +! r(:) = final_grid_points(:,ipoint) +! print*, r +! enddo +double precision :: accu_vgl(5) +double precision :: accu_vgl_nrm(5) do ipoint = 1, n_points_final_grid - r(:) = final_grid_points(:,ipoint) do i = 1, ao_num ao_val = aos_in_r_array (i,ipoint) ao_der(:) = aos_grad_in_r_array(i,ipoint,:) 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) - write(*, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap + write(111, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap enddo enddo + do ipoint = 1, n_points_final_grid + do i = 1, ao_num + ao_val = aos_in_r_array_qmckl (i,ipoint) + ao_der(:) = aos_grad_in_r_array_qmckl(i,ipoint,:) + ao_lap = aos_lapl_in_r_array_qmckl(i,ipoint) + write(222, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap + enddo + enddo + + accu_vgl = 0.d0 + accu_vgl_nrm = 0.d0 + do ipoint = 1, n_points_final_grid + do i = 1, ao_num + ao_val = aos_in_r_array (i,ipoint) + ao_der(:) = aos_grad_in_r_array(i,ipoint,:) + 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) + accu_vgl_nrm(1) += dabs(ao_val) + accu_vgl_nrm(2) += dabs(ao_der(1)) + accu_vgl_nrm(3) += dabs(ao_der(2)) + accu_vgl_nrm(4) += dabs(ao_der(3)) + accu_vgl_nrm(5) += dabs(ao_lap) + + ao_val -= aos_in_r_array_qmckl (i,ipoint) + ao_der(:) -= aos_grad_in_r_array_qmckl(i,ipoint,:) + ao_lap -= aos_lapl_in_r_array_qmckl(i,ipoint) + accu_vgl(1) += dabs(ao_val) + accu_vgl(2) += dabs(ao_der(1)) + accu_vgl(3) += dabs(ao_der(2)) + accu_vgl(4) += dabs(ao_der(3)) + accu_vgl(5) += dabs(ao_lap) + enddo + + enddo + accu_vgl(:) *= 1.d0 / accu_vgl_nrm(:) + print *, accu_vgl + return end diff --git a/plugins/local/non_h_ints_mu/qmckl.irp.f b/plugins/local/non_h_ints_mu/qmckl.irp.f index 1df80457..4d419e24 100644 --- a/plugins/local/non_h_ints_mu/qmckl.irp.f +++ b/plugins/local/non_h_ints_mu/qmckl.irp.f @@ -75,3 +75,107 @@ BEGIN_PROVIDER [ integer*8, qmckl_ctx_jastrow ] endif END_PROVIDER + + + BEGIN_PROVIDER [ double precision, aos_in_r_array_qmckl, (ao_num,n_points_final_grid)] +&BEGIN_PROVIDER [ double precision, aos_grad_in_r_array_qmckl, (ao_num,n_points_final_grid,3)] +&BEGIN_PROVIDER [ double precision, aos_lapl_in_r_array_qmckl, (ao_num, n_points_final_grid)] + implicit none + BEGIN_DOC + ! AOS computed with qmckl + END_DOC + use qmckl + + integer*8 :: qmckl_ctx + integer(qmckl_exit_code) :: rc + + qmckl_ctx = qmckl_context_create() + + rc = qmckl_trexio_read(qmckl_ctx, trexio_file, 1_8*len(trim(trexio_filename))) + if (rc /= QMCKL_SUCCESS) then + print *, irp_here, 'qmckl error in read_trexio' + rc = qmckl_check(qmckl_ctx, rc) + stop -1 + endif + + rc = qmckl_set_point(qmckl_ctx, 'N', n_points_final_grid*1_8, final_grid_points, n_points_final_grid*3_8) + if (rc /= QMCKL_SUCCESS) then + print *, irp_here, 'qmckl error in set_electron_point' + rc = qmckl_check(qmckl_ctx, rc) + stop -1 + endif + + double precision, allocatable :: vgl(:,:,:) + allocate( vgl(ao_num,5,n_points_final_grid)) + rc = qmckl_get_ao_basis_ao_vgl_inplace(qmckl_ctx, vgl, n_points_final_grid*ao_num*5_8) + if (rc /= QMCKL_SUCCESS) then + print *, irp_here, 'qmckl error in get_ao_vgl' + rc = qmckl_check(qmckl_ctx, rc) + stop -1 + endif + + integer :: i,k + do k=1,n_points_final_grid + do i=1,ao_num + aos_in_r_array_qmckl(i,k) = vgl(i,1,k) + aos_grad_in_r_array_qmckl(i,k,1) = vgl(i,2,k) + aos_grad_in_r_array_qmckl(i,k,2) = vgl(i,3,k) + aos_grad_in_r_array_qmckl(i,k,3) = vgl(i,4,k) + aos_lapl_in_r_array_qmckl(i,k) = vgl(i,5,k) + enddo + enddo + +END_PROVIDER + + + BEGIN_PROVIDER [ double precision, mos_in_r_array_qmckl, (mo_num,n_points_final_grid)] +&BEGIN_PROVIDER [ double precision, mos_grad_in_r_array_qmckl, (mo_num,n_points_final_grid,3)] +&BEGIN_PROVIDER [ double precision, mos_lapl_in_r_array_qmckl, (mo_num, n_points_final_grid)] + implicit none + BEGIN_DOC + ! moS computed with qmckl + END_DOC + use qmckl + + integer*8 :: qmckl_ctx + integer(qmckl_exit_code) :: rc + + qmckl_ctx = qmckl_context_create() + + rc = qmckl_trexio_read(qmckl_ctx, trexio_file, 1_8*len(trim(trexio_filename))) + if (rc /= QMCKL_SUCCESS) then + print *, irp_here, 'qmckl error in read_trexio' + rc = qmckl_check(qmckl_ctx, rc) + stop -1 + endif + + rc = qmckl_set_point(qmckl_ctx, 'N', n_points_final_grid*1_8, final_grid_points, n_points_final_grid*3_8) + if (rc /= QMCKL_SUCCESS) then + print *, irp_here, 'qmckl error in set_electron_point' + rc = qmckl_check(qmckl_ctx, rc) + stop -1 + endif + + double precision, allocatable :: vgl(:,:,:) + allocate( vgl(mo_num,5,n_points_final_grid)) + rc = qmckl_get_mo_basis_mo_vgl_inplace(qmckl_ctx, vgl, n_points_final_grid*mo_num*5_8) + if (rc /= QMCKL_SUCCESS) then + print *, irp_here, 'qmckl error in get_mo_vgl' + rc = qmckl_check(qmckl_ctx, rc) + stop -1 + endif + + integer :: i,k + do k=1,n_points_final_grid + do i=1,mo_num + mos_in_r_array_qmckl(i,k) = vgl(i,1,k) + mos_grad_in_r_array_qmckl(i,k,1) = vgl(i,2,k) + mos_grad_in_r_array_qmckl(i,k,2) = vgl(i,3,k) + mos_grad_in_r_array_qmckl(i,k,3) = vgl(i,4,k) + mos_lapl_in_r_array_qmckl(i,k) = vgl(i,5,k) + enddo + enddo + +END_PROVIDER + +