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qp2/docs/source/modules/dft_utils_in_r.rst
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.. _module_dft_utils_in_r:
.. program:: dft_utils_in_r
.. default-role:: option
==============
dft_utils_in_r
==============
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.
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).
The main providers for this module are:
* `aos_in_r_array`: values of the |AO| basis on the grid point.
* `mos_in_r_array`: values of the |MO| basis on the grid point.
* `one_e_dm_and_grad_alpha_in_r`: values of the density and its gradienst on the grid points.
Providers
---------
.. c:var:: alpha_dens_kin_in_r
File : :file:`dft_utils_in_r/mo_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: alpha_dens_kin_in_r (n_points_final_grid)
double precision, allocatable :: beta_dens_kin_in_r (n_points_final_grid)
Needs:
.. hlist::
:columns: 3
* :c:data:`elec_alpha_num`
* :c:data:`elec_beta_num`
* :c:data:`mos_grad_in_r_array_tranp`
* :c:data:`n_points_final_grid`
.. c:var:: ao_abs_int_grid
File : :file:`dft_utils_in_r/ao_prod_mlti_pl.irp.f`
.. code:: fortran
double precision, allocatable :: ao_abs_int_grid (ao_num)
ao_abs_int_grid(i) = \int dr |phi_i(r) |
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`aos_in_r_array`
* :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
.. c:var:: ao_overlap_abs_grid
File : :file:`dft_utils_in_r/ao_prod_mlti_pl.irp.f`
.. code:: fortran
double precision, allocatable :: ao_overlap_abs_grid (ao_num,ao_num)
ao_overlap_abs_grid(j,i) = \int dr |phi_i(r) phi_j(r)|
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`aos_in_r_array`
* :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_prod_center`
* :c:data:`ao_prod_sigma`
.. c:var:: ao_prod_abs_r
File : :file:`dft_utils_in_r/ao_prod_mlti_pl.irp.f`
.. code:: fortran
double precision, allocatable :: ao_prod_abs_r (ao_num,ao_num)
ao_prod_abs_r(i,j) = \int |phi_i(r) phi_j(r)| dsqrt((x - <|i|x|j|>)^2 + (y - <|i|y|j|>)^2 +(z - <|i|z|j|>)^2) / \int |phi_i(r) phi_j(r)|
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_prod_center`
* :c:data:`aos_in_r_array`
* :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_prod_sigma`
.. c:var:: ao_prod_center
File : :file:`dft_utils_in_r/ao_prod_mlti_pl.irp.f`
.. code:: fortran
double precision, allocatable :: ao_prod_center (3,ao_num,ao_num)
ao_prod_center(1:3,j,i) = \int dr |phi_i(r) phi_j(r)| x/y/z / \int |phi_i(r) phi_j(r)|
if \int |phi_i(r) phi_j(r)| < 1.d-10 then ao_prod_center = 10000.
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_overlap_abs_grid`
* :c:data:`aos_in_r_array`
* :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_prod_abs_r`
* :c:data:`ao_prod_dist_grid`
.. c:var:: ao_prod_dist_grid
File : :file:`dft_utils_in_r/ao_prod_mlti_pl.irp.f`
.. code:: fortran
double precision, allocatable :: ao_prod_dist_grid (ao_num,ao_num,n_points_final_grid)
ao_prod_dist_grid(j,i,ipoint) = distance between the center of |phi_i(r) phi_j(r)| and the grid point r(ipoint)
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_prod_center`
* :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
.. c:var:: ao_prod_sigma
File : :file:`dft_utils_in_r/ao_prod_mlti_pl.irp.f`
.. code:: fortran
double precision, allocatable :: ao_prod_sigma (ao_num,ao_num)
Gaussian exponent reproducing the product |chi_i(r) chi_j(r)|
Therefore |chi_i(r) chi_j(r)| \approx e^{-ao_prod_sigma(j,i) (r - ao_prod_center(1:3,j,i))**2}
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_overlap_abs_grid`
* :c:data:`ao_prod_abs_r`
.. c:var:: aos_grad_in_r_array
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: aos_grad_in_r_array (ao_num,n_points_final_grid,3)
aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point
k = 1 : x, k= 2, y, k 3, z
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
* :c:data:`ao_expo_ordered_transp_per_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power_ordered_transp_per_nucl`
* :c:data:`ao_prim_num`
* :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
* :c:data:`nucl_aos_transposed`
* :c:data:`nucl_coord`
* :c:data:`nucl_n_aos`
* :c:data:`nucl_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_grad_in_r_array_transp`
* :c:data:`aos_grad_in_r_array_transp_3`
* :c:data:`aos_grad_in_r_array_transp_bis`
* :c:data:`mos_grad_in_r_array`
.. c:var:: aos_grad_in_r_array_extra
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: aos_grad_in_r_array_extra (ao_num,n_points_extra_final_grid,3)
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
* :c:data:`ao_expo_ordered_transp_per_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power_ordered_transp_per_nucl`
* :c:data:`ao_prim_num`
* :c:data:`final_grid_points_extra`
* :c:data:`n_points_extra_final_grid`
* :c:data:`nucl_aos_transposed`
* :c:data:`nucl_coord`
* :c:data:`nucl_n_aos`
* :c:data:`nucl_num`
.. c:var:: aos_grad_in_r_array_transp
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: aos_grad_in_r_array_transp (3,ao_num,n_points_final_grid)
aos_grad_in_r_array_transp(k,i,j) = value of the kth component of the gradient of jth ao 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_grad_in_r_array`
* :c:data:`n_points_final_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_vc_alpha_pbe_w`
* :c:data:`aos_vc_alpha_sr_pbe_w`
* :c:data:`aos_vxc_alpha_pbe_w`
* :c:data:`aos_vxc_alpha_sr_pbe_w`
.. c:var:: aos_grad_in_r_array_transp_3
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: aos_grad_in_r_array_transp_3 (3,n_points_final_grid,ao_num)
Transposed gradients
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`aos_grad_in_r_array`
* :c:data:`n_points_final_grid`
.. c:var:: aos_grad_in_r_array_transp_bis
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: aos_grad_in_r_array_transp_bis (n_points_final_grid,ao_num,3)
Transposed gradients
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`aos_grad_in_r_array`
* :c:data:`n_points_final_grid`
.. c:var:: aos_in_r_array
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: aos_in_r_array (ao_num,n_points_final_grid)
aos_in_r_array(i,j) = value of the ith ao on the jth grid point
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
* :c:data:`ao_expo_ordered_transp_per_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power_ordered_transp_per_nucl`
* :c:data:`ao_prim_num`
* :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
* :c:data:`nucl_aos_transposed`
* :c:data:`nucl_coord`
* :c:data:`nucl_n_aos`
* :c:data:`nucl_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_abs_int_grid`
* :c:data:`ao_overlap_abs_grid`
* :c:data:`ao_prod_abs_r`
* :c:data:`ao_prod_center`
* :c:data:`aos_in_r_array_transp`
* :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_vc_alpha_pbe_w`
* :c:data:`aos_vc_alpha_sr_pbe_w`
* :c:data:`aos_vxc_alpha_lda_w`
* :c:data:`aos_vxc_alpha_pbe_w`
* :c:data:`aos_vxc_alpha_sr_pbe_w`
* :c:data:`f_hf_cholesky_sparse_bis`
* :c:data:`pot_scal_x_alpha_ao_pbe`
* :c:data:`pot_scal_x_alpha_ao_sr_pbe`
* :c:data:`pot_scal_xc_alpha_ao_pbe`
* :c:data:`pot_scal_xc_alpha_ao_sr_pbe`
* :c:data:`potential_c_alpha_ao_lda`
* :c:data:`potential_c_alpha_ao_sr_lda`
* :c:data:`potential_x_alpha_ao_lda`
* :c:data:`potential_x_alpha_ao_sr_lda`
* :c:data:`potential_xc_alpha_ao_lda`
* :c:data:`potential_xc_alpha_ao_sr_lda`
.. c:var:: aos_in_r_array_extra
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: aos_in_r_array_extra (ao_num,n_points_extra_final_grid)
aos_in_r_array_extra(i,j) = value of the ith ao on the jth grid point
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
* :c:data:`ao_expo_ordered_transp_per_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power_ordered_transp_per_nucl`
* :c:data:`ao_prim_num`
* :c:data:`final_grid_points_extra`
* :c:data:`n_points_extra_final_grid`
* :c:data:`nucl_aos_transposed`
* :c:data:`nucl_coord`
* :c:data:`nucl_n_aos`
* :c:data:`nucl_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_in_r_array_extra_transp`
.. c:var:: aos_in_r_array_extra_transp
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: aos_in_r_array_extra_transp (n_points_extra_final_grid,ao_num)
aos_in_r_array_extra_transp(i,j) = value of the jth ao on the ith grid point
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`aos_in_r_array_extra`
* :c:data:`n_points_extra_final_grid`
.. c:var:: aos_in_r_array_transp
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: aos_in_r_array_transp (n_points_final_grid,ao_num)
aos_in_r_array_transp(i,j) = value of the jth ao on the ith grid point
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`aos_in_r_array`
* :c:data:`n_points_final_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`pot_grad_x_alpha_ao_pbe`
* :c:data:`pot_grad_x_alpha_ao_sr_pbe`
* :c:data:`pot_grad_xc_alpha_ao_pbe`
* :c:data:`pot_grad_xc_alpha_ao_sr_pbe`
.. c:var:: aos_lapl_in_r_array
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: aos_lapl_in_r_array (3,ao_num,n_points_final_grid)
aos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of jth ao on the ith grid point
k = 1 : x, k= 2, y, k 3, z
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
* :c:data:`ao_expo_ordered_transp_per_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power_ordered_transp_per_nucl`
* :c:data:`ao_prim_num`
* :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
* :c:data:`nucl_aos_transposed`
* :c:data:`nucl_coord`
* :c:data:`nucl_n_aos`
* :c:data:`nucl_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_lapl_in_r_array_transp`
.. c:var:: aos_lapl_in_r_array_transp
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: aos_lapl_in_r_array_transp (ao_num,n_points_final_grid,3)
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`aos_lapl_in_r_array`
* :c:data:`n_points_final_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`mos_lapl_in_r_array`
.. c:var:: beta_dens_kin_in_r
File : :file:`dft_utils_in_r/mo_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: alpha_dens_kin_in_r (n_points_final_grid)
double precision, allocatable :: beta_dens_kin_in_r (n_points_final_grid)
Needs:
.. hlist::
:columns: 3
* :c:data:`elec_alpha_num`
* :c:data:`elec_beta_num`
* :c:data:`mos_grad_in_r_array_tranp`
* :c:data:`n_points_final_grid`
.. c:var:: elec_alpha_num_grid_becke
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: elec_beta_num_grid_becke (N_states)
double precision, allocatable :: elec_alpha_num_grid_becke (N_states)
double precision, allocatable :: elec_num_grid_becke (N_states)
number of electrons when the one-e alpha/beta densities are numerically integrated on the DFT grid
!!!!! WARNING !!!! if no_core_density = .True. then all core electrons are removed
Needs:
.. hlist::
:columns: 3
* :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
* :c:data:`n_states`
* :c:data:`one_e_dm_and_grad_alpha_in_r`
Needed by:
.. hlist::
:columns: 3
* :c:data:`mu_average_prov`
.. c:var:: elec_beta_num_grid_becke
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: elec_beta_num_grid_becke (N_states)
double precision, allocatable :: elec_alpha_num_grid_becke (N_states)
double precision, allocatable :: elec_num_grid_becke (N_states)
number of electrons when the one-e alpha/beta densities are numerically integrated on the DFT grid
!!!!! WARNING !!!! if no_core_density = .True. then all core electrons are removed
Needs:
.. hlist::
:columns: 3
* :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
* :c:data:`n_states`
* :c:data:`one_e_dm_and_grad_alpha_in_r`
Needed by:
.. hlist::
:columns: 3
* :c:data:`mu_average_prov`
.. c:var:: elec_num_grid_becke
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: elec_beta_num_grid_becke (N_states)
double precision, allocatable :: elec_alpha_num_grid_becke (N_states)
double precision, allocatable :: elec_num_grid_becke (N_states)
number of electrons when the one-e alpha/beta densities are numerically integrated on the DFT grid
!!!!! WARNING !!!! if no_core_density = .True. then all core electrons are removed
Needs:
.. hlist::
:columns: 3
* :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
* :c:data:`n_states`
* :c:data:`one_e_dm_and_grad_alpha_in_r`
Needed by:
.. hlist::
:columns: 3
* :c:data:`mu_average_prov`
.. c:var:: kinetic_density_generalized
File : :file:`dft_utils_in_r/kin_dens.irp.f`
.. code:: fortran
double precision, allocatable :: kinetic_density_generalized (n_points_final_grid)
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
* :c:data:`mos_grad_in_r_array_tranp`
* :c:data:`n_points_final_grid`
* :c:data:`one_e_dm_mo_for_dft`
.. c:var:: mo_grad_ints
File : :file:`dft_utils_in_r/ints_grad.irp.f`
.. code:: fortran
double precision, allocatable :: mo_grad_ints (mo_num,mo_num,3)
mo_grad_ints(i,j,m) = <phi_i^MO | d/dx | phi_j^MO>
Needs:
.. hlist::
:columns: 3
* :c:data:`final_grid_points`
* :c:data:`mo_num`
* :c:data:`mos_grad_in_r_array`
* :c:data:`mos_in_r_array`
* :c:data:`n_points_final_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`mo_grad_ints_transp`
.. c:var:: mo_grad_ints_transp
File : :file:`dft_utils_in_r/ints_grad.irp.f`
.. code:: fortran
double precision, allocatable :: mo_grad_ints_transp (3,mo_num,mo_num)
mo_grad_ints(i,j,m) = <phi_i^MO | d/dx | phi_j^MO>
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_grad_ints`
* :c:data:`mo_num`
.. c:var:: mos_grad_in_r_array
File : :file:`dft_utils_in_r/mo_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: mos_grad_in_r_array (mo_num,n_points_final_grid,3)
mos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith mo on the jth grid point
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
k = 1 : x, k= 2, y, k 3, z
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`aos_grad_in_r_array`
* :c:data:`mo_coef_transp`
* :c:data:`mo_num`
* :c:data:`n_points_final_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`core_inact_act_mos_grad_in_r_array`
* :c:data:`mo_grad_ints`
* :c:data:`mos_grad_in_r_array_tranp`
* :c:data:`mos_grad_in_r_array_transp_3`
* :c:data:`mos_grad_in_r_array_transp_bis`
.. c:var:: mos_grad_in_r_array_tranp
File : :file:`dft_utils_in_r/mo_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: mos_grad_in_r_array_tranp (3,mo_num,n_points_final_grid)
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
k = 1 : x, k= 2, y, k 3, z
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
* :c:data:`mos_grad_in_r_array`
* :c:data:`n_points_final_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`alpha_dens_kin_in_r`
* :c:data:`kinetic_density_generalized`
.. c:var:: mos_grad_in_r_array_transp_3
File : :file:`dft_utils_in_r/mo_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: mos_grad_in_r_array_transp_3 (3,n_points_final_grid,mo_num)
Transposed gradients
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
* :c:data:`mos_grad_in_r_array`
* :c:data:`n_points_final_grid`
.. c:var:: mos_grad_in_r_array_transp_bis
File : :file:`dft_utils_in_r/mo_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: mos_grad_in_r_array_transp_bis (n_points_final_grid,mo_num,3)
Transposed gradients
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
* :c:data:`mos_grad_in_r_array`
* :c:data:`n_points_final_grid`
.. c:var:: mos_in_r_array
File : :file:`dft_utils_in_r/mo_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: mos_in_r_array (mo_num,n_points_final_grid)
mos_in_r_array(i,j) = value of the ith mo on the jth 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`
Needed by:
.. hlist::
:columns: 3
* :c:data:`basis_mos_in_r_array`
* :c:data:`mo_grad_ints`
.. c:var:: mos_in_r_array_omp
File : :file:`dft_utils_in_r/mo_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: mos_in_r_array_omp (mo_num,n_points_final_grid)
mos_in_r_array(i,j) = value of the ith mo on the jth 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`
Needed by:
.. hlist::
:columns: 3
* :c:data:`f_hf_cholesky_sparse`
* :c:data:`f_hf_cholesky_sparse_bis`
* :c:data:`mos_in_r_array_transp`
* :c:data:`mos_times_cholesky_r1`
* :c:data:`mos_times_cholesky_r2`
* :c:data:`on_top_hf_grid`
.. c:var:: mos_in_r_array_transp
File : :file:`dft_utils_in_r/mo_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: mos_in_r_array_transp (n_points_final_grid,mo_num)
mos_in_r_array_transp(i,j) = value of the jth mo on the ith grid point
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
* :c:data:`mos_in_r_array_omp`
* :c:data:`n_points_final_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`act_mos_in_r_array`
* :c:data:`core_inact_act_mos_in_r_array`
* :c:data:`core_mos_in_r_array`
* :c:data:`inact_mos_in_r_array`
* :c:data:`virt_mos_in_r_array`
.. 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
k = 1 : x, k= 2, y, k 3, z
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`aos_lapl_in_r_array_transp`
* :c:data:`mo_coef_transp`
* :c:data:`mo_num`
* :c:data:`n_points_final_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`mos_lapl_in_r_array_tranp`
.. c:var:: mos_lapl_in_r_array_tranp
File : :file:`dft_utils_in_r/mo_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: mos_lapl_in_r_array_tranp (3,mo_num,n_points_final_grid)
mos_lapl_in_r_array_transp(i,j,k) = value of the kth component of the laplient of jth mo on the ith grid point
k = 1 : x, k= 2, y, k 3, z
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
* :c:data:`mos_lapl_in_r_array`
* :c:data:`n_points_final_grid`
.. 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)
double precision, allocatable :: scal_prod_grad_one_e_dm_ab (n_points_final_grid,N_states)
double precision, allocatable :: one_e_stuff_for_pbe (3,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
scal_prod_grad_one_e_dm_ab(i,istate) = grad n_alpha(r_i) . grad n_beta(r_i)
where r_i is the ith point of the grid and istate is the state number
!!!!! WARNING !!!! if no_core_density = .True. then all core electrons are removed
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_vc_alpha_pbe_w`
* :c:data:`aos_vc_alpha_sr_pbe_w`
* :c:data:`aos_vxc_alpha_lda_w`
* :c:data:`aos_vxc_alpha_pbe_w`
* :c:data:`aos_vxc_alpha_sr_pbe_w`
* :c:data:`effective_alpha_dm`
* :c:data:`effective_spin_dm`
* :c:data:`elec_beta_num_grid_becke`
* :c:data:`energy_c_lda`
* :c:data:`energy_c_sr_lda`
* :c:data:`energy_x_lda`
* :c:data:`energy_x_pbe`
* :c:data:`energy_x_sr_lda`
* :c:data:`energy_x_sr_pbe`
* :c:data:`mu_average_prov`
.. 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)
double precision, allocatable :: scal_prod_grad_one_e_dm_ab (n_points_final_grid,N_states)
double precision, allocatable :: one_e_stuff_for_pbe (3,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
scal_prod_grad_one_e_dm_ab(i,istate) = grad n_alpha(r_i) . grad n_beta(r_i)
where r_i is the ith point of the grid and istate is the state number
!!!!! WARNING !!!! if no_core_density = .True. then all core electrons are removed
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_vc_alpha_pbe_w`
* :c:data:`aos_vc_alpha_sr_pbe_w`
* :c:data:`aos_vxc_alpha_lda_w`
* :c:data:`aos_vxc_alpha_pbe_w`
* :c:data:`aos_vxc_alpha_sr_pbe_w`
* :c:data:`effective_alpha_dm`
* :c:data:`effective_spin_dm`
* :c:data:`elec_beta_num_grid_becke`
* :c:data:`energy_c_lda`
* :c:data:`energy_c_sr_lda`
* :c:data:`energy_x_lda`
* :c:data:`energy_x_pbe`
* :c:data:`energy_x_sr_lda`
* :c:data:`energy_x_sr_pbe`
* :c:data:`mu_average_prov`
.. 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)
double precision, allocatable :: scal_prod_grad_one_e_dm_ab (n_points_final_grid,N_states)
double precision, allocatable :: one_e_stuff_for_pbe (3,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
scal_prod_grad_one_e_dm_ab(i,istate) = grad n_alpha(r_i) . grad n_beta(r_i)
where r_i is the ith point of the grid and istate is the state number
!!!!! WARNING !!!! if no_core_density = .True. then all core electrons are removed
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_vc_alpha_pbe_w`
* :c:data:`aos_vc_alpha_sr_pbe_w`
* :c:data:`aos_vxc_alpha_lda_w`
* :c:data:`aos_vxc_alpha_pbe_w`
* :c:data:`aos_vxc_alpha_sr_pbe_w`
* :c:data:`effective_alpha_dm`
* :c:data:`effective_spin_dm`
* :c:data:`elec_beta_num_grid_becke`
* :c:data:`energy_c_lda`
* :c:data:`energy_c_sr_lda`
* :c:data:`energy_x_lda`
* :c:data:`energy_x_pbe`
* :c:data:`energy_x_sr_lda`
* :c:data:`energy_x_sr_pbe`
* :c:data:`mu_average_prov`
.. 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)
double precision, allocatable :: scal_prod_grad_one_e_dm_ab (n_points_final_grid,N_states)
double precision, allocatable :: one_e_stuff_for_pbe (3,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
scal_prod_grad_one_e_dm_ab(i,istate) = grad n_alpha(r_i) . grad n_beta(r_i)
where r_i is the ith point of the grid and istate is the state number
!!!!! WARNING !!!! if no_core_density = .True. then all core electrons are removed
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_vc_alpha_pbe_w`
* :c:data:`aos_vc_alpha_sr_pbe_w`
* :c:data:`aos_vxc_alpha_lda_w`
* :c:data:`aos_vxc_alpha_pbe_w`
* :c:data:`aos_vxc_alpha_sr_pbe_w`
* :c:data:`effective_alpha_dm`
* :c:data:`effective_spin_dm`
* :c:data:`elec_beta_num_grid_becke`
* :c:data:`energy_c_lda`
* :c:data:`energy_c_sr_lda`
* :c:data:`energy_x_lda`
* :c:data:`energy_x_pbe`
* :c:data:`energy_x_sr_lda`
* :c:data:`energy_x_sr_pbe`
* :c:data:`mu_average_prov`
.. c:var:: one_e_stuff_for_pbe
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)
double precision, allocatable :: scal_prod_grad_one_e_dm_ab (n_points_final_grid,N_states)
double precision, allocatable :: one_e_stuff_for_pbe (3,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
scal_prod_grad_one_e_dm_ab(i,istate) = grad n_alpha(r_i) . grad n_beta(r_i)
where r_i is the ith point of the grid and istate is the state number
!!!!! WARNING !!!! if no_core_density = .True. then all core electrons are removed
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_vc_alpha_pbe_w`
* :c:data:`aos_vc_alpha_sr_pbe_w`
* :c:data:`aos_vxc_alpha_lda_w`
* :c:data:`aos_vxc_alpha_pbe_w`
* :c:data:`aos_vxc_alpha_sr_pbe_w`
* :c:data:`effective_alpha_dm`
* :c:data:`effective_spin_dm`
* :c:data:`elec_beta_num_grid_becke`
* :c:data:`energy_c_lda`
* :c:data:`energy_c_sr_lda`
* :c:data:`energy_x_lda`
* :c:data:`energy_x_pbe`
* :c:data:`energy_x_sr_lda`
* :c:data:`energy_x_sr_pbe`
* :c:data:`mu_average_prov`
.. c:var:: scal_prod_grad_one_e_dm_ab
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)
double precision, allocatable :: scal_prod_grad_one_e_dm_ab (n_points_final_grid,N_states)
double precision, allocatable :: one_e_stuff_for_pbe (3,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
scal_prod_grad_one_e_dm_ab(i,istate) = grad n_alpha(r_i) . grad n_beta(r_i)
where r_i is the ith point of the grid and istate is the state number
!!!!! WARNING !!!! if no_core_density = .True. then all core electrons are removed
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_vc_alpha_pbe_w`
* :c:data:`aos_vc_alpha_sr_pbe_w`
* :c:data:`aos_vxc_alpha_lda_w`
* :c:data:`aos_vxc_alpha_pbe_w`
* :c:data:`aos_vxc_alpha_sr_pbe_w`
* :c:data:`effective_alpha_dm`
* :c:data:`effective_spin_dm`
* :c:data:`elec_beta_num_grid_becke`
* :c:data:`energy_c_lda`
* :c:data:`energy_c_sr_lda`
* :c:data:`energy_x_lda`
* :c:data:`energy_x_pbe`
* :c:data:`energy_x_sr_lda`
* :c:data:`energy_x_sr_pbe`
* :c:data:`mu_average_prov`
Subroutines / functions
-----------------------
.. c:function:: dens_grad_a_b_no_core_and_aos_grad_aos_at_r:
File : :file:`dft_utils_in_r/dm_in_r_routines.irp.f`
.. code:: fortran
subroutine dens_grad_a_b_no_core_and_aos_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 without the core orbitals
* dm_b = beta density evaluated at r without the core orbitals
* aos_array(i) = ao(i) evaluated at r without the core orbitals
* grad_dm_a(1) = X gradient of the alpha density evaluated in r without the core orbitals
* grad_dm_a(1) = X gradient of the beta density evaluated in r without the core orbitals
* grad_aos_array(1) = X gradient of the aos(i) evaluated at r
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`n_states`
* :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
Calls:
.. hlist::
:columns: 3
* :c:func:`dsymv`
* :c:func:`give_all_aos_and_grad_at_r`
.. c:function:: density_and_grad_alpha_beta:
File : :file:`dft_utils_in_r/dm_in_r_routines.irp.f`
.. code:: fortran
subroutine density_and_grad_alpha_beta(r,dm_a,dm_b, grad_dm_a, grad_dm_b)
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
* 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
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`n_states`
* :c:data:`one_e_dm_alpha_ao_for_dft`
Called by:
.. hlist::
:columns: 3
* :c:func:`mu_grad_rho_func`
Calls:
.. hlist::
:columns: 3
* :c:func:`dsymv`
* :c:func:`give_all_aos_and_grad_at_r`
.. c:function:: density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r:
File : :file:`dft_utils_in_r/dm_in_r_routines.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:`n_states`
* :c:data:`one_e_dm_alpha_ao_for_dft`
Called by:
.. hlist::
:columns: 3
* :c:func:`ec_md_on_top_pbe_mu_corrected`
* :c:func:`ecmd_pbe_ueg_at_r`
* :c:func:`give_all_stuffs_in_r_for_lyp_88`
* :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:: density_and_grad_lapl_alpha_beta_and_all_aos_and_grad_aos_at_r:
File : :file:`dft_utils_in_r/dm_in_r_routines.irp.f`
.. code:: fortran
subroutine density_and_grad_lapl_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, lapl_dm_a, lapl_dm_b, aos_array, grad_aos_array, lapl_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:`n_states`
* :c:data:`one_e_dm_alpha_ao_for_dft`
Calls:
.. hlist::
:columns: 3
* :c:func:`dsymv`
* :c:func:`give_all_aos_and_grad_and_lapl_at_r`
.. c:function:: dm_dft_alpha_beta_and_all_aos_at_r:
File : :file:`dft_utils_in_r/dm_in_r_routines.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:`n_states`
* :c:data:`one_e_dm_alpha_ao_for_dft`
Calls:
.. hlist::
:columns: 3
* :c:func:`dsymv`
* :c:func:`give_all_aos_at_r`
.. c:function:: dm_dft_alpha_beta_at_r:
File : :file:`dft_utils_in_r/dm_in_r_routines.irp.f`
.. code:: fortran
subroutine dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
output : dm_a = alpha density evaluated at r(3)
output : dm_b = beta density evaluated at r(3)
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`n_states`
* :c:data:`one_e_dm_alpha_ao_for_dft`
Called by:
.. hlist::
:columns: 3
* :c:func:`correction_to_on_top_from_ueg`
* :c:data:`mu_of_r_dft_average`
* :c:data:`mu_rsc_of_r`
* :c:func:`print_mos`
Calls:
.. hlist::
:columns: 3
* :c:func:`dgemv`
* :c:func:`give_all_aos_at_r`
.. c:function:: dm_dft_alpha_beta_no_core_at_r:
File : :file:`dft_utils_in_r/dm_in_r_routines.irp.f`
.. code:: fortran
subroutine dm_dft_alpha_beta_no_core_at_r(r,dm_a,dm_b)
input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
output : dm_a = alpha density evaluated at r(3) without the core orbitals
output : dm_b = beta density evaluated at r(3) without the core orbitals
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`n_states`
* :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
Calls:
.. hlist::
:columns: 3
* :c:func:`dgemv`
* :c:func:`give_all_aos_at_r`
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