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
- aos_grad_in_r_array
File :
dft_utils_in_r/ao_in_r.irp.f
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:
ao_coef_normalized_ordered_transp_per_nucl
ao_expo_ordered_transp_per_nucl
ao_num
ao_power_ordered_transp_per_nucl
ao_prim_num
final_grid_points
n_points_final_grid
nucl_aos_transposed
nucl_coord
nucl_n_aos
nucl_num
Needed by:
mos_grad_in_r_array
- aos_grad_in_r_array_transp
File :
dft_utils_in_r/ao_in_r.irp.f
double precision, allocatable :: aos_grad_in_r_array_transp (n_points_final_grid,ao_num,3)
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
k = 1 : x, k= 2, y, k 3, z
Needs:
ao_coef_normalized_ordered_transp_per_nucl
ao_expo_ordered_transp_per_nucl
ao_num
ao_power_ordered_transp_per_nucl
ao_prim_num
final_grid_points
n_points_final_grid
nucl_aos_transposed
nucl_coord
nucl_n_aos
nucl_num
- aos_grad_in_r_array_transp_xyz
File :
dft_utils_in_r/ao_in_r.irp.f
double precision, allocatable :: aos_grad_in_r_array_transp_xyz (3,ao_num,n_points_final_grid)
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
k = 1 : x, k= 2, y, k 3, z
Needs:
ao_coef_normalized_ordered_transp_per_nucl
ao_expo_ordered_transp_per_nucl
ao_num
ao_power_ordered_transp_per_nucl
ao_prim_num
final_grid_points
n_points_final_grid
nucl_aos_transposed
nucl_coord
nucl_n_aos
nucl_num
Needed by:
aos_sr_vc_alpha_pbe_w
aos_sr_vxc_alpha_pbe_w
aos_vc_alpha_pbe_w
aos_vxc_alpha_pbe_w
- aos_in_r_array
File :
dft_utils_in_r/ao_in_r.irp.f
double precision, allocatable :: aos_in_r_array (ao_num,n_points_final_grid) double precision, allocatable :: aos_in_r_array_transp (n_points_final_grid,ao_num)
aos_in_r_array(i,j) = value of the ith ao on the jth grid point
aos_in_r_array_transp(i,j) = value of the jth ao on the ith grid point
Needs:
ao_coef_normalized_ordered_transp_per_nucl
ao_expo_ordered_transp_per_nucl
ao_num
ao_power_ordered_transp_per_nucl
ao_prim_num
final_grid_points
n_points_final_grid
nucl_aos_transposed
nucl_coord
nucl_n_aos
nucl_num
Needed by:
aos_sr_vc_alpha_lda_w
aos_sr_vc_alpha_pbe_w
aos_sr_vxc_alpha_lda_w
aos_sr_vxc_alpha_pbe_w
aos_vc_alpha_lda_w
aos_vc_alpha_pbe_w
aos_vxc_alpha_lda_w
aos_vxc_alpha_pbe_w
pot_grad_x_alpha_ao_pbe
pot_grad_xc_alpha_ao_pbe
pot_scal_x_alpha_ao_pbe
pot_scal_xc_alpha_ao_pbe
pot_sr_grad_x_alpha_ao_pbe
pot_sr_grad_xc_alpha_ao_pbe
pot_sr_scal_x_alpha_ao_pbe
pot_sr_scal_xc_alpha_ao_pbe
potential_c_alpha_ao_lda
potential_c_alpha_ao_sr_lda
potential_x_alpha_ao_lda
potential_x_alpha_ao_sr_lda
potential_xc_alpha_ao_lda
potential_xc_alpha_ao_sr_lda
- aos_in_r_array_per_atom
File :
dft_utils_in_r/ao_in_r.irp.f
double precision, allocatable :: aos_in_r_array_per_atom (ao_num,n_pts_max_per_atom,nucl_num) double precision, allocatable :: aos_in_r_array_per_atom_transp (n_pts_max_per_atom,ao_num,nucl_num)
aos_in_r_array_per_atom(i,j,k) = value of the ith ao on the jth grid point attached on the kth atom
Needs:
ao_coef_normalized_ordered_transp_per_nucl
ao_expo_ordered_transp_per_nucl
ao_num
ao_power_ordered_transp_per_nucl
ao_prim_num
final_grid_points_per_atom
n_pts_per_atom
nucl_aos_transposed
nucl_coord
nucl_n_aos
nucl_num
- aos_in_r_array_per_atom_transp
File :
dft_utils_in_r/ao_in_r.irp.f
double precision, allocatable :: aos_in_r_array_per_atom (ao_num,n_pts_max_per_atom,nucl_num) double precision, allocatable :: aos_in_r_array_per_atom_transp (n_pts_max_per_atom,ao_num,nucl_num)
aos_in_r_array_per_atom(i,j,k) = value of the ith ao on the jth grid point attached on the kth atom
Needs:
ao_coef_normalized_ordered_transp_per_nucl
ao_expo_ordered_transp_per_nucl
ao_num
ao_power_ordered_transp_per_nucl
ao_prim_num
final_grid_points_per_atom
n_pts_per_atom
nucl_aos_transposed
nucl_coord
nucl_n_aos
nucl_num
- aos_in_r_array_transp
File :
dft_utils_in_r/ao_in_r.irp.f
double precision, allocatable :: aos_in_r_array (ao_num,n_points_final_grid) double precision, allocatable :: aos_in_r_array_transp (n_points_final_grid,ao_num)
aos_in_r_array(i,j) = value of the ith ao on the jth grid point
aos_in_r_array_transp(i,j) = value of the jth ao on the ith grid point
Needs:
ao_coef_normalized_ordered_transp_per_nucl
ao_expo_ordered_transp_per_nucl
ao_num
ao_power_ordered_transp_per_nucl
ao_prim_num
final_grid_points
n_points_final_grid
nucl_aos_transposed
nucl_coord
nucl_n_aos
nucl_num
Needed by:
aos_sr_vc_alpha_lda_w
aos_sr_vc_alpha_pbe_w
aos_sr_vxc_alpha_lda_w
aos_sr_vxc_alpha_pbe_w
aos_vc_alpha_lda_w
aos_vc_alpha_pbe_w
aos_vxc_alpha_lda_w
aos_vxc_alpha_pbe_w
pot_grad_x_alpha_ao_pbe
pot_grad_xc_alpha_ao_pbe
pot_scal_x_alpha_ao_pbe
pot_scal_xc_alpha_ao_pbe
pot_sr_grad_x_alpha_ao_pbe
pot_sr_grad_xc_alpha_ao_pbe
pot_sr_scal_x_alpha_ao_pbe
pot_sr_scal_xc_alpha_ao_pbe
potential_c_alpha_ao_lda
potential_c_alpha_ao_sr_lda
potential_x_alpha_ao_lda
potential_x_alpha_ao_sr_lda
potential_xc_alpha_ao_lda
potential_xc_alpha_ao_sr_lda
- aos_lapl_in_r_array
File :
dft_utils_in_r/ao_in_r.irp.f
double precision, allocatable :: aos_lapl_in_r_array (ao_num,n_points_final_grid,3) double precision, allocatable :: aos_lapl_in_r_array_transp (n_points_final_grid,ao_num,3)
aos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of ith ao on the jth grid point
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
k = 1 : x, k= 2, y, k 3, z
Needs:
ao_coef_normalized_ordered_transp_per_nucl
ao_expo_ordered_transp_per_nucl
ao_num
ao_power_ordered_transp_per_nucl
ao_prim_num
final_grid_points
n_points_final_grid
nucl_aos_transposed
nucl_coord
nucl_n_aos
nucl_num
Needed by:
mos_lapl_in_r_array
- aos_lapl_in_r_array_transp
File :
dft_utils_in_r/ao_in_r.irp.f
double precision, allocatable :: aos_lapl_in_r_array (ao_num,n_points_final_grid,3) double precision, allocatable :: aos_lapl_in_r_array_transp (n_points_final_grid,ao_num,3)
aos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of ith ao on the jth grid point
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
k = 1 : x, k= 2, y, k 3, z
Needs:
ao_coef_normalized_ordered_transp_per_nucl
ao_expo_ordered_transp_per_nucl
ao_num
ao_power_ordered_transp_per_nucl
ao_prim_num
final_grid_points
n_points_final_grid
nucl_aos_transposed
nucl_coord
nucl_n_aos
nucl_num
Needed by:
mos_lapl_in_r_array
- elec_alpha_num_grid_becke
File :
dft_utils_in_r/dm_in_r.irp.f
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) double precision, allocatable :: elec_beta_num_grid_becke (N_states) double precision, allocatable :: elec_alpha_num_grid_becke (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:
ao_num
final_grid_points
n_points_final_grid
n_states
one_e_dm_alpha_ao_for_dft
Needed by:
aos_sr_vc_alpha_lda_w
aos_sr_vxc_alpha_lda_w
aos_vc_alpha_lda_w
aos_vxc_alpha_lda_w
energy_c_lda
energy_c_sr_lda
energy_sr_x_lda
energy_x_lda
energy_x_sr_lda
- elec_beta_num_grid_becke
File :
dft_utils_in_r/dm_in_r.irp.f
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) double precision, allocatable :: elec_beta_num_grid_becke (N_states) double precision, allocatable :: elec_alpha_num_grid_becke (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:
ao_num
final_grid_points
n_points_final_grid
n_states
one_e_dm_alpha_ao_for_dft
Needed by:
aos_sr_vc_alpha_lda_w
aos_sr_vxc_alpha_lda_w
aos_vc_alpha_lda_w
aos_vxc_alpha_lda_w
energy_c_lda
energy_c_sr_lda
energy_sr_x_lda
energy_x_lda
energy_x_sr_lda
- mos_grad_in_r_array
File :
dft_utils_in_r/mo_in_r.irp.f
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:
ao_num
aos_grad_in_r_array
mo_coef_transp
mo_num
n_points_final_grid
- mos_in_r_array
File :
dft_utils_in_r/mo_in_r.irp.f
double precision, allocatable :: mos_in_r_array (mo_num,n_points_final_grid) double precision, allocatable :: mos_in_r_array_transp (n_points_final_grid,mo_num)
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:
ao_num
final_grid_points
mo_coef_transp
mo_num
n_points_final_grid
- mos_in_r_array_transp
File :
dft_utils_in_r/mo_in_r.irp.f
double precision, allocatable :: mos_in_r_array (mo_num,n_points_final_grid) double precision, allocatable :: mos_in_r_array_transp (n_points_final_grid,mo_num)
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:
ao_num
final_grid_points
mo_coef_transp
mo_num
n_points_final_grid
- mos_lapl_in_r_array
File :
dft_utils_in_r/mo_in_r.irp.f
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:
ao_num
aos_lapl_in_r_array
mo_coef_transp
mo_num
n_points_final_grid
- one_e_dm_alpha_at_r
File :
dft_utils_in_r/dm_in_r.irp.f
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) double precision, allocatable :: elec_beta_num_grid_becke (N_states) double precision, allocatable :: elec_alpha_num_grid_becke (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:
ao_num
final_grid_points
n_points_final_grid
n_states
one_e_dm_alpha_ao_for_dft
Needed by:
aos_sr_vc_alpha_lda_w
aos_sr_vxc_alpha_lda_w
aos_vc_alpha_lda_w
aos_vxc_alpha_lda_w
energy_c_lda
energy_c_sr_lda
energy_sr_x_lda
energy_x_lda
energy_x_sr_lda
- one_e_dm_alpha_in_r
File :
dft_utils_in_r/dm_in_r.irp.f
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:
ao_num
grid_points_per_atom
mo_num
n_points_radial_grid
n_states
nucl_num
one_e_dm_alpha_ao_for_dft
- one_e_dm_and_grad_alpha_in_r
File :
dft_utils_in_r/dm_in_r.irp.f
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) = ddx n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(2,i,i_state) = ddy n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(3,i,i_state) = ddz 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) = ddx n_alpha(r_i,istate)^2 + ddy n_alpha(r_i,istate)^2 + ddz n_alpha(r_i,istate)^2 where r_i is the ith point of the grid and istate is the state number
Needs:
ao_num
final_grid_points
n_points_final_grid
n_states
one_e_dm_alpha_ao_for_dft
Needed by:
aos_sr_vc_alpha_pbe_w
aos_sr_vxc_alpha_pbe_w
aos_vc_alpha_pbe_w
aos_vxc_alpha_pbe_w
energy_c_pbe
energy_sr_x_pbe
energy_x_pbe
energy_x_sr_pbe
- one_e_dm_and_grad_beta_in_r
File :
dft_utils_in_r/dm_in_r.irp.f
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) = ddx n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(2,i,i_state) = ddy n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(3,i,i_state) = ddz 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) = ddx n_alpha(r_i,istate)^2 + ddy n_alpha(r_i,istate)^2 + ddz n_alpha(r_i,istate)^2 where r_i is the ith point of the grid and istate is the state number
Needs:
ao_num
final_grid_points
n_points_final_grid
n_states
one_e_dm_alpha_ao_for_dft
Needed by:
aos_sr_vc_alpha_pbe_w
aos_sr_vxc_alpha_pbe_w
aos_vc_alpha_pbe_w
aos_vxc_alpha_pbe_w
energy_c_pbe
energy_sr_x_pbe
energy_x_pbe
energy_x_sr_pbe
- one_e_dm_beta_at_r
File :
dft_utils_in_r/dm_in_r.irp.f
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) double precision, allocatable :: elec_beta_num_grid_becke (N_states) double precision, allocatable :: elec_alpha_num_grid_becke (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:
ao_num
final_grid_points
n_points_final_grid
n_states
one_e_dm_alpha_ao_for_dft
Needed by:
aos_sr_vc_alpha_lda_w
aos_sr_vxc_alpha_lda_w
aos_vc_alpha_lda_w
aos_vxc_alpha_lda_w
energy_c_lda
energy_c_sr_lda
energy_sr_x_lda
energy_x_lda
energy_x_sr_lda
- one_e_dm_beta_in_r
File :
dft_utils_in_r/dm_in_r.irp.f
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:
ao_num
grid_points_per_atom
mo_num
n_points_radial_grid
n_states
nucl_num
one_e_dm_alpha_ao_for_dft
- one_e_dm_no_core_and_grad_alpha_in_r
File :
dft_utils_in_r/dm_in_r.irp.f
double precision, allocatable :: one_e_dm_no_core_and_grad_alpha_in_r (4,n_points_final_grid,N_states) double precision, allocatable :: one_e_dm_no_core_and_grad_beta_in_r (4,n_points_final_grid,N_states)
one_e_dm_no_core_and_grad_alpha_in_r(1,i,i_state) = ddx n_alpha(r_i,istate) without core orbitals one_e_dm_no_core_and_grad_alpha_in_r(2,i,i_state) = ddy n_alpha(r_i,istate) without core orbitals one_e_dm_no_core_and_grad_alpha_in_r(3,i,i_state) = ddz n_alpha(r_i,istate) without core orbitals one_e_dm_no_core_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) without core orbitals where r_i is the ith point of the grid and istate is the state number
Needs:
ao_num
final_grid_points
n_points_final_grid
n_states
one_e_dm_alpha_ao_for_dft_no_core
- one_e_dm_no_core_and_grad_beta_in_r
File :
dft_utils_in_r/dm_in_r.irp.f
double precision, allocatable :: one_e_dm_no_core_and_grad_alpha_in_r (4,n_points_final_grid,N_states) double precision, allocatable :: one_e_dm_no_core_and_grad_beta_in_r (4,n_points_final_grid,N_states)
one_e_dm_no_core_and_grad_alpha_in_r(1,i,i_state) = ddx n_alpha(r_i,istate) without core orbitals one_e_dm_no_core_and_grad_alpha_in_r(2,i,i_state) = ddy n_alpha(r_i,istate) without core orbitals one_e_dm_no_core_and_grad_alpha_in_r(3,i,i_state) = ddz n_alpha(r_i,istate) without core orbitals one_e_dm_no_core_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) without core orbitals where r_i is the ith point of the grid and istate is the state number
Needs:
ao_num
final_grid_points
n_points_final_grid
n_states
one_e_dm_alpha_ao_for_dft_no_core
- one_e_grad_2_dm_alpha_at_r
File :
dft_utils_in_r/dm_in_r.irp.f
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) = ddx n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(2,i,i_state) = ddy n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(3,i,i_state) = ddz 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) = ddx n_alpha(r_i,istate)^2 + ddy n_alpha(r_i,istate)^2 + ddz n_alpha(r_i,istate)^2 where r_i is the ith point of the grid and istate is the state number
Needs:
ao_num
final_grid_points
n_points_final_grid
n_states
one_e_dm_alpha_ao_for_dft
Needed by:
aos_sr_vc_alpha_pbe_w
aos_sr_vxc_alpha_pbe_w
aos_vc_alpha_pbe_w
aos_vxc_alpha_pbe_w
energy_c_pbe
energy_sr_x_pbe
energy_x_pbe
energy_x_sr_pbe
- one_e_grad_2_dm_beta_at_r
File :
dft_utils_in_r/dm_in_r.irp.f
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) = ddx n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(2,i,i_state) = ddy n_alpha(r_i,istate) one_e_dm_and_grad_alpha_in_r(3,i,i_state) = ddz 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) = ddx n_alpha(r_i,istate)^2 + ddy n_alpha(r_i,istate)^2 + ddz n_alpha(r_i,istate)^2 where r_i is the ith point of the grid and istate is the state number
Needs:
ao_num
final_grid_points
n_points_final_grid
n_states
one_e_dm_alpha_ao_for_dft
Needed by:
aos_sr_vc_alpha_pbe_w
aos_sr_vxc_alpha_pbe_w
aos_vc_alpha_pbe_w
aos_vxc_alpha_pbe_w
energy_c_pbe
energy_sr_x_pbe
energy_x_pbe
energy_x_sr_pbe
Subroutines / functions
- dens_grad_a_b_no_core_and_aos_grad_aos_at_r:
File :
dft_utils_in_r/dm_in_r.irp.f
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:
ao_num
one_e_dm_alpha_ao_for_dft_no_core
n_states
Called by:
one_e_dm_no_core_and_grad_alpha_in_r
Calls:
dsymv()
give_all_aos_and_grad_at_r()
- density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r:
File :
dft_utils_in_r/dm_in_r.irp.f
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:
ao_num
one_e_dm_alpha_ao_for_dft
n_states
Called by:
one_e_dm_and_grad_alpha_in_r
Calls:
dsymv()
give_all_aos_and_grad_at_r()
- dm_dft_alpha_beta_and_all_aos_at_r:
File :
dft_utils_in_r/dm_in_r.irp.f
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:
ao_num
one_e_dm_alpha_ao_for_dft
n_states
Calls:
dsymv()
give_all_aos_at_r()
- dm_dft_alpha_beta_at_r:
File :
dft_utils_in_r/dm_in_r.irp.f
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:
ao_num
one_e_dm_alpha_ao_for_dft
n_states
Called by:
one_e_dm_alpha_at_r
one_e_dm_alpha_in_r
Calls:
dgemv()
give_all_aos_at_r()
- dm_dft_alpha_beta_no_core_at_r:
File :
dft_utils_in_r/dm_in_r.irp.f
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:
ao_num
one_e_dm_alpha_ao_for_dft_no_core
n_states
Calls:
dgemv()
give_all_aos_at_r()