mirror of
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8b22e38c9c
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * Add print_ci_vector in tools (#11) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Merge develop-toto and manus (#12) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop toto (#13) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex
908 lines
24 KiB
ReStructuredText
908 lines
24 KiB
ReStructuredText
.. _module_dft_utils_in_r:
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.. program:: dft_utils_in_r
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.. default-role:: option
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==============
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dft_utils_in_r
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==============
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This module contains most of the fundamental quantities (AOs, MOs or density derivatives) evaluated in real-space representation that are needed for the various DFT modules.
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As these quantities might be used and re-used, the values at each point of the grid are stored (see ``becke_numerical_grid`` for more information on the grid).
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The main providers for this module are:
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* `aos_in_r_array`: values of the |AO| basis on the grid point.
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* `mos_in_r_array`: values of the |MO| basis on the grid point.
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* `one_e_dm_and_grad_alpha_in_r`: values of the density and its gradienst on the grid points.
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Providers
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---------
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.. c:var:: aos_grad_in_r_array
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File : :file:`dft_utils_in_r/ao_in_r.irp.f`
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.. code:: fortran
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double precision, allocatable :: aos_grad_in_r_array (ao_num,n_points_final_grid,3)
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aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point
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k = 1 : x, k= 2, y, k 3, z
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
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* :c:data:`ao_expo_ordered_transp_per_nucl`
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* :c:data:`ao_num`
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* :c:data:`ao_power_ordered_transp_per_nucl`
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* :c:data:`ao_prim_num`
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* :c:data:`final_grid_points`
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* :c:data:`n_points_final_grid`
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* :c:data:`nucl_aos_transposed`
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* :c:data:`nucl_coord`
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* :c:data:`nucl_n_aos`
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* :c:data:`nucl_num`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`mos_grad_in_r_array`
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.. c:var:: aos_grad_in_r_array_transp
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File : :file:`dft_utils_in_r/ao_in_r.irp.f`
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.. code:: fortran
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double precision, allocatable :: aos_grad_in_r_array_transp (n_points_final_grid,ao_num,3)
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aos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth ao on the ith grid point
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k = 1 : x, k= 2, y, k 3, z
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
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* :c:data:`ao_expo_ordered_transp_per_nucl`
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* :c:data:`ao_num`
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* :c:data:`ao_power_ordered_transp_per_nucl`
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* :c:data:`ao_prim_num`
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* :c:data:`final_grid_points`
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* :c:data:`n_points_final_grid`
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* :c:data:`nucl_aos_transposed`
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* :c:data:`nucl_coord`
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* :c:data:`nucl_n_aos`
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* :c:data:`nucl_num`
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.. c:var:: aos_grad_in_r_array_transp_xyz
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File : :file:`dft_utils_in_r/ao_in_r.irp.f`
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.. code:: fortran
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double precision, allocatable :: aos_grad_in_r_array_transp_xyz (3,ao_num,n_points_final_grid)
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aos_grad_in_r_array_transp_xyz(k,i,j) = value of the kth component of the gradient of jth ao on the ith grid point
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k = 1 : x, k= 2, y, k 3, z
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
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* :c:data:`ao_expo_ordered_transp_per_nucl`
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* :c:data:`ao_num`
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* :c:data:`ao_power_ordered_transp_per_nucl`
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* :c:data:`ao_prim_num`
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* :c:data:`final_grid_points`
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* :c:data:`n_points_final_grid`
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* :c:data:`nucl_aos_transposed`
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* :c:data:`nucl_coord`
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* :c:data:`nucl_n_aos`
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* :c:data:`nucl_num`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`aos_sr_vc_alpha_pbe_w`
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* :c:data:`aos_sr_vxc_alpha_pbe_w`
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* :c:data:`aos_vc_alpha_pbe_w`
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* :c:data:`aos_vxc_alpha_pbe_w`
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.. c:var:: aos_in_r_array
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File : :file:`dft_utils_in_r/ao_in_r.irp.f`
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.. code:: fortran
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double precision, allocatable :: aos_in_r_array (ao_num,n_points_final_grid)
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double precision, allocatable :: aos_in_r_array_transp (n_points_final_grid,ao_num)
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aos_in_r_array(i,j) = value of the ith ao on the jth grid point
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aos_in_r_array_transp(i,j) = value of the jth ao on the ith grid point
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
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* :c:data:`ao_expo_ordered_transp_per_nucl`
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* :c:data:`ao_num`
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* :c:data:`ao_power_ordered_transp_per_nucl`
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* :c:data:`ao_prim_num`
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* :c:data:`final_grid_points`
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* :c:data:`n_points_final_grid`
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* :c:data:`nucl_aos_transposed`
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* :c:data:`nucl_coord`
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* :c:data:`nucl_n_aos`
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* :c:data:`nucl_num`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`aos_sr_vc_alpha_lda_w`
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* :c:data:`aos_sr_vc_alpha_pbe_w`
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* :c:data:`aos_sr_vxc_alpha_lda_w`
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* :c:data:`aos_sr_vxc_alpha_pbe_w`
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* :c:data:`aos_vc_alpha_lda_w`
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* :c:data:`aos_vc_alpha_pbe_w`
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* :c:data:`aos_vxc_alpha_lda_w`
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* :c:data:`aos_vxc_alpha_pbe_w`
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* :c:data:`pot_grad_x_alpha_ao_pbe`
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* :c:data:`pot_grad_xc_alpha_ao_pbe`
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* :c:data:`pot_scal_x_alpha_ao_pbe`
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* :c:data:`pot_scal_xc_alpha_ao_pbe`
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* :c:data:`pot_sr_grad_x_alpha_ao_pbe`
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* :c:data:`pot_sr_grad_xc_alpha_ao_pbe`
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* :c:data:`pot_sr_scal_x_alpha_ao_pbe`
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* :c:data:`pot_sr_scal_xc_alpha_ao_pbe`
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* :c:data:`potential_c_alpha_ao_lda`
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* :c:data:`potential_c_alpha_ao_sr_lda`
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* :c:data:`potential_x_alpha_ao_lda`
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* :c:data:`potential_x_alpha_ao_sr_lda`
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* :c:data:`potential_xc_alpha_ao_lda`
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* :c:data:`potential_xc_alpha_ao_sr_lda`
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.. c:var:: aos_in_r_array_transp
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File : :file:`dft_utils_in_r/ao_in_r.irp.f`
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.. code:: fortran
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double precision, allocatable :: aos_in_r_array (ao_num,n_points_final_grid)
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double precision, allocatable :: aos_in_r_array_transp (n_points_final_grid,ao_num)
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aos_in_r_array(i,j) = value of the ith ao on the jth grid point
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aos_in_r_array_transp(i,j) = value of the jth ao on the ith grid point
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
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* :c:data:`ao_expo_ordered_transp_per_nucl`
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* :c:data:`ao_num`
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* :c:data:`ao_power_ordered_transp_per_nucl`
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* :c:data:`ao_prim_num`
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* :c:data:`final_grid_points`
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* :c:data:`n_points_final_grid`
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* :c:data:`nucl_aos_transposed`
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* :c:data:`nucl_coord`
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* :c:data:`nucl_n_aos`
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* :c:data:`nucl_num`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`aos_sr_vc_alpha_lda_w`
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* :c:data:`aos_sr_vc_alpha_pbe_w`
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* :c:data:`aos_sr_vxc_alpha_lda_w`
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* :c:data:`aos_sr_vxc_alpha_pbe_w`
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* :c:data:`aos_vc_alpha_lda_w`
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* :c:data:`aos_vc_alpha_pbe_w`
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* :c:data:`aos_vxc_alpha_lda_w`
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* :c:data:`aos_vxc_alpha_pbe_w`
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* :c:data:`pot_grad_x_alpha_ao_pbe`
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* :c:data:`pot_grad_xc_alpha_ao_pbe`
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* :c:data:`pot_scal_x_alpha_ao_pbe`
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* :c:data:`pot_scal_xc_alpha_ao_pbe`
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* :c:data:`pot_sr_grad_x_alpha_ao_pbe`
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* :c:data:`pot_sr_grad_xc_alpha_ao_pbe`
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* :c:data:`pot_sr_scal_x_alpha_ao_pbe`
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* :c:data:`pot_sr_scal_xc_alpha_ao_pbe`
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* :c:data:`potential_c_alpha_ao_lda`
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* :c:data:`potential_c_alpha_ao_sr_lda`
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* :c:data:`potential_x_alpha_ao_lda`
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* :c:data:`potential_x_alpha_ao_sr_lda`
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* :c:data:`potential_xc_alpha_ao_lda`
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* :c:data:`potential_xc_alpha_ao_sr_lda`
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.. c:var:: aos_lapl_in_r_array
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File : :file:`dft_utils_in_r/ao_in_r.irp.f`
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.. code:: fortran
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double precision, allocatable :: aos_lapl_in_r_array (ao_num,n_points_final_grid,3)
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double precision, allocatable :: aos_lapl_in_r_array_transp (n_points_final_grid,ao_num,3)
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aos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of ith ao on the jth grid point
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aos_lapl_in_r_array_transp(i,j,k) = value of the kth component of the laplacian of jth ao on the ith grid point
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k = 1 : x, k= 2, y, k 3, z
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
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* :c:data:`ao_expo_ordered_transp_per_nucl`
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* :c:data:`ao_num`
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* :c:data:`ao_power_ordered_transp_per_nucl`
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* :c:data:`ao_prim_num`
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* :c:data:`final_grid_points`
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* :c:data:`n_points_final_grid`
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* :c:data:`nucl_aos_transposed`
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* :c:data:`nucl_coord`
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* :c:data:`nucl_n_aos`
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* :c:data:`nucl_num`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`mos_lapl_in_r_array`
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.. c:var:: aos_lapl_in_r_array_transp
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File : :file:`dft_utils_in_r/ao_in_r.irp.f`
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.. code:: fortran
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double precision, allocatable :: aos_lapl_in_r_array (ao_num,n_points_final_grid,3)
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double precision, allocatable :: aos_lapl_in_r_array_transp (n_points_final_grid,ao_num,3)
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aos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of ith ao on the jth grid point
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aos_lapl_in_r_array_transp(i,j,k) = value of the kth component of the laplacian of jth ao on the ith grid point
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k = 1 : x, k= 2, y, k 3, z
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
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* :c:data:`ao_expo_ordered_transp_per_nucl`
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* :c:data:`ao_num`
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* :c:data:`ao_power_ordered_transp_per_nucl`
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* :c:data:`ao_prim_num`
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* :c:data:`final_grid_points`
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* :c:data:`n_points_final_grid`
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* :c:data:`nucl_aos_transposed`
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* :c:data:`nucl_coord`
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* :c:data:`nucl_n_aos`
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* :c:data:`nucl_num`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`mos_lapl_in_r_array`
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.. c:var:: mos_grad_in_r_array
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File : :file:`dft_utils_in_r/mo_in_r.irp.f`
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.. code:: fortran
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double precision, allocatable :: mos_grad_in_r_array (mo_num,n_points_final_grid,3)
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mos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith mo on the jth grid point
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mos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth mo on the ith grid point
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k = 1 : x, k= 2, y, k 3, z
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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* :c:data:`aos_grad_in_r_array`
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* :c:data:`mo_coef_transp`
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* :c:data:`mo_num`
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* :c:data:`n_points_final_grid`
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.. c:var:: mos_in_r_array
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File : :file:`dft_utils_in_r/mo_in_r.irp.f`
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.. code:: fortran
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double precision, allocatable :: mos_in_r_array (mo_num,n_points_final_grid)
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double precision, allocatable :: mos_in_r_array_transp (n_points_final_grid,mo_num)
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mos_in_r_array(i,j) = value of the ith mo on the jth grid point
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mos_in_r_array_transp(i,j) = value of the jth mo on the ith grid point
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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* :c:data:`final_grid_points`
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* :c:data:`mo_coef_transp`
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* :c:data:`mo_num`
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* :c:data:`n_points_final_grid`
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.. c:var:: mos_in_r_array_transp
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File : :file:`dft_utils_in_r/mo_in_r.irp.f`
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.. code:: fortran
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double precision, allocatable :: mos_in_r_array (mo_num,n_points_final_grid)
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double precision, allocatable :: mos_in_r_array_transp (n_points_final_grid,mo_num)
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mos_in_r_array(i,j) = value of the ith mo on the jth grid point
|
|
|
|
mos_in_r_array_transp(i,j) = value of the jth mo on the ith grid point
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`mo_coef_transp`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_points_final_grid`
|
|
|
|
|
|
|
|
.. c:var:: mos_lapl_in_r_array
|
|
|
|
|
|
File : :file:`dft_utils_in_r/mo_in_r.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: mos_lapl_in_r_array (mo_num,n_points_final_grid,3)
|
|
|
|
|
|
mos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of ith mo on the jth grid point
|
|
|
|
mos_lapl_in_r_array_transp(i,j,k) = value of the kth component of the laplacian of jth mo on the ith grid point
|
|
|
|
k = 1 : x, k= 2, y, k 3, z
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_lapl_in_r_array`
|
|
* :c:data:`mo_coef_transp`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_points_final_grid`
|
|
|
|
|
|
|
|
.. c:var:: one_e_dm_alpha_at_r
|
|
|
|
|
|
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: one_e_dm_alpha_at_r (n_points_final_grid,N_states)
|
|
double precision, allocatable :: one_e_dm_beta_at_r (n_points_final_grid,N_states)
|
|
|
|
|
|
one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate)
|
|
one_e_dm_beta_at_r(i,istate) = n_beta(r_i,istate)
|
|
where r_i is the ith point of the grid and istate is the state number
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`aos_sr_vc_alpha_lda_w`
|
|
* :c:data:`aos_sr_vxc_alpha_lda_w`
|
|
* :c:data:`aos_vc_alpha_lda_w`
|
|
* :c:data:`aos_vxc_alpha_lda_w`
|
|
* :c:data:`energy_c_lda`
|
|
* :c:data:`energy_c_sr_lda`
|
|
* :c:data:`energy_sr_x_lda`
|
|
* :c:data:`energy_x_lda`
|
|
* :c:data:`energy_x_sr_lda`
|
|
|
|
|
|
.. c:var:: one_e_dm_alpha_in_r
|
|
|
|
|
|
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: one_e_dm_alpha_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
|
|
double precision, allocatable :: one_e_dm_beta_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`grid_points_per_atom`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_points_radial_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`nucl_num`
|
|
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
|
|
|
|
|
|
|
.. c:var:: one_e_dm_and_grad_alpha_in_r
|
|
|
|
|
|
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: one_e_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
|
|
double precision, allocatable :: one_e_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states)
|
|
double precision, allocatable :: one_e_grad_2_dm_alpha_at_r (n_points_final_grid,N_states)
|
|
double precision, allocatable :: one_e_grad_2_dm_beta_at_r (n_points_final_grid,N_states)
|
|
|
|
|
|
one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate)
|
|
one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate)
|
|
one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate)
|
|
one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate)
|
|
one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2
|
|
where r_i is the ith point of the grid and istate is the state number
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
|
* :c:data:`aos_sr_vxc_alpha_pbe_w`
|
|
* :c:data:`aos_vc_alpha_pbe_w`
|
|
* :c:data:`aos_vxc_alpha_pbe_w`
|
|
* :c:data:`energy_c_pbe`
|
|
* :c:data:`energy_sr_x_pbe`
|
|
* :c:data:`energy_x_pbe`
|
|
* :c:data:`energy_x_sr_pbe`
|
|
|
|
|
|
.. c:var:: one_e_dm_and_grad_beta_in_r
|
|
|
|
|
|
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: one_e_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
|
|
double precision, allocatable :: one_e_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states)
|
|
double precision, allocatable :: one_e_grad_2_dm_alpha_at_r (n_points_final_grid,N_states)
|
|
double precision, allocatable :: one_e_grad_2_dm_beta_at_r (n_points_final_grid,N_states)
|
|
|
|
|
|
one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate)
|
|
one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate)
|
|
one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate)
|
|
one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate)
|
|
one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2
|
|
where r_i is the ith point of the grid and istate is the state number
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
|
* :c:data:`aos_sr_vxc_alpha_pbe_w`
|
|
* :c:data:`aos_vc_alpha_pbe_w`
|
|
* :c:data:`aos_vxc_alpha_pbe_w`
|
|
* :c:data:`energy_c_pbe`
|
|
* :c:data:`energy_sr_x_pbe`
|
|
* :c:data:`energy_x_pbe`
|
|
* :c:data:`energy_x_sr_pbe`
|
|
|
|
|
|
.. c:var:: one_e_dm_beta_at_r
|
|
|
|
|
|
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: one_e_dm_alpha_at_r (n_points_final_grid,N_states)
|
|
double precision, allocatable :: one_e_dm_beta_at_r (n_points_final_grid,N_states)
|
|
|
|
|
|
one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate)
|
|
one_e_dm_beta_at_r(i,istate) = n_beta(r_i,istate)
|
|
where r_i is the ith point of the grid and istate is the state number
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`aos_sr_vc_alpha_lda_w`
|
|
* :c:data:`aos_sr_vxc_alpha_lda_w`
|
|
* :c:data:`aos_vc_alpha_lda_w`
|
|
* :c:data:`aos_vxc_alpha_lda_w`
|
|
* :c:data:`energy_c_lda`
|
|
* :c:data:`energy_c_sr_lda`
|
|
* :c:data:`energy_sr_x_lda`
|
|
* :c:data:`energy_x_lda`
|
|
* :c:data:`energy_x_sr_lda`
|
|
|
|
|
|
.. c:var:: one_e_dm_beta_in_r
|
|
|
|
|
|
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: one_e_dm_alpha_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
|
|
double precision, allocatable :: one_e_dm_beta_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`grid_points_per_atom`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_points_radial_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`nucl_num`
|
|
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
|
|
|
|
|
|
|
.. c:var:: one_e_grad_2_dm_alpha_at_r
|
|
|
|
|
|
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: one_e_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
|
|
double precision, allocatable :: one_e_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states)
|
|
double precision, allocatable :: one_e_grad_2_dm_alpha_at_r (n_points_final_grid,N_states)
|
|
double precision, allocatable :: one_e_grad_2_dm_beta_at_r (n_points_final_grid,N_states)
|
|
|
|
|
|
one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate)
|
|
one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate)
|
|
one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate)
|
|
one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate)
|
|
one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2
|
|
where r_i is the ith point of the grid and istate is the state number
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
|
* :c:data:`aos_sr_vxc_alpha_pbe_w`
|
|
* :c:data:`aos_vc_alpha_pbe_w`
|
|
* :c:data:`aos_vxc_alpha_pbe_w`
|
|
* :c:data:`energy_c_pbe`
|
|
* :c:data:`energy_sr_x_pbe`
|
|
* :c:data:`energy_x_pbe`
|
|
* :c:data:`energy_x_sr_pbe`
|
|
|
|
|
|
.. c:var:: one_e_grad_2_dm_beta_at_r
|
|
|
|
|
|
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: one_e_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
|
|
double precision, allocatable :: one_e_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states)
|
|
double precision, allocatable :: one_e_grad_2_dm_alpha_at_r (n_points_final_grid,N_states)
|
|
double precision, allocatable :: one_e_grad_2_dm_beta_at_r (n_points_final_grid,N_states)
|
|
|
|
|
|
one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate)
|
|
one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate)
|
|
one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate)
|
|
one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate)
|
|
one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2
|
|
where r_i is the ith point of the grid and istate is the state number
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
|
* :c:data:`aos_sr_vxc_alpha_pbe_w`
|
|
* :c:data:`aos_vc_alpha_pbe_w`
|
|
* :c:data:`aos_vxc_alpha_pbe_w`
|
|
* :c:data:`energy_c_pbe`
|
|
* :c:data:`energy_sr_x_pbe`
|
|
* :c:data:`energy_x_pbe`
|
|
* :c:data:`energy_x_sr_pbe`
|
|
|
|
|
|
|
|
Subroutines / functions
|
|
-----------------------
|
|
|
|
.. c:function:: density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r:
|
|
|
|
|
|
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, aos_array, grad_aos_array)
|
|
|
|
|
|
input:
|
|
|
|
* r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
|
|
|
output:
|
|
|
|
* dm_a = alpha density evaluated at r
|
|
* dm_b = beta density evaluated at r
|
|
* aos_array(i) = ao(i) evaluated at r
|
|
* grad_dm_a(1) = X gradient of the alpha density evaluated in r
|
|
* grad_dm_a(1) = X gradient of the beta density evaluated in r
|
|
* grad_aos_array(1) = X gradient of the aos(i) evaluated at r
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
|
* :c:data:`n_states`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`dsymv`
|
|
* :c:func:`give_all_aos_and_grad_at_r`
|
|
|
|
|
|
.. c:function:: dm_dft_alpha_beta_and_all_aos_at_r:
|
|
|
|
|
|
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine dm_dft_alpha_beta_and_all_aos_at_r(r,dm_a,dm_b,aos_array)
|
|
|
|
|
|
input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
|
output : dm_a = alpha density evaluated at r
|
|
output : dm_b = beta density evaluated at r
|
|
output : aos_array(i) = ao(i) evaluated at r
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
|
* :c:data:`n_states`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
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:columns: 3
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* :c:func:`dsymv`
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* :c:func:`give_all_aos_at_r`
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.. c:function:: dm_dft_alpha_beta_at_r:
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File : :file:`dft_utils_in_r/dm_in_r.irp.f`
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.. code:: fortran
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subroutine dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
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input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
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output : dm_a = alpha density evaluated at r(3)
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output : dm_b = beta density evaluated at r(3)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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* :c:data:`one_e_dm_alpha_ao_for_dft`
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* :c:data:`n_states`
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Called by:
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.. hlist::
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:columns: 3
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* :c:data:`one_e_dm_alpha_at_r`
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* :c:data:`one_e_dm_alpha_in_r`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`dgemv`
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* :c:func:`give_all_aos_at_r`
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