dft_utils_one_e¶

This module contains all the one-body related quantities needed to perform DFT or RS-DFT calculations. Therefore, it contains most of the properties which depends on the one-body density and density matrix.

The most important files and variables are:

The general providers for the x/c energies in e_xc_general.irp.f
The general providers for the x/c potentials in pot_general.irp.f
The short-range hartree operator and all related quantities in sr_coulomb.irp.f

These providers will be used in many DFT-related programs, such as ks_scf.irp.f or rs_ks_scf.irp.f. It is also needed to compute the effective one-body operator needed in multi-determinant RS-DFT (see plugins by eginer).

Some other interesting quantities:

The LDA and PBE providers for the x/c energies in e_xc.irp.f and sr_exc.irp.f
The LDA and PBE providers for the x/c potentials on the AO basis in pot_ao.irp.f and sr_pot_ao.irp.f
The \(h_{core}\) energy computed directly with the one-body density matrix in one_e_energy_dft.irp.f
LDA and PBE short-range functionals subroutines in exc_sr_lda.irp.f and exc_sr_pbe.irp.f

Providers¶

ao_effective_one_e_potential¶

File : dft_utils_one_e/effective_pot.irp.f

double precision, allocatable   :: ao_effective_one_e_potential (ao_num,ao_num,N_states)
double precision, allocatable   :: ao_effective_one_e_potential_without_kin     (ao_num,ao_num,N_states)

ao_effective_one_e_potential(i,j) = \(\rangle i_{AO}| v_{H}^{sr} |j_{AO}\rangle + \rangle i_{AO}| h_{core} |j_{AO}\rangle + \rangle i_{AO}|v_{xc} |j_{AO}\rangle\)

Needs:

ao_num
effective_one_e_potential

n_states

ao_effective_one_e_potential_without_kin¶

File : dft_utils_one_e/effective_pot.irp.f

double precision, allocatable   :: ao_effective_one_e_potential (ao_num,ao_num,N_states)
double precision, allocatable   :: ao_effective_one_e_potential_without_kin     (ao_num,ao_num,N_states)

ao_effective_one_e_potential(i,j) = \(\rangle i_{AO}| v_{H}^{sr} |j_{AO}\rangle + \rangle i_{AO}| h_{core} |j_{AO}\rangle + \rangle i_{AO}|v_{xc} |j_{AO}\rangle\)

Needs:

ao_num
effective_one_e_potential

n_states

aos_dsr_vc_alpha_pbe_w¶

File : dft_utils_one_e/sr_pot_ao.irp.f

double precision, allocatable   :: aos_sr_vc_alpha_pbe_w        (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vx_alpha_pbe_w        (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_dsr_vc_alpha_pbe_w       (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vc_beta_pbe_w        (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vx_alpha_pbe_w       (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vx_beta_pbe_w        (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vc_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vc_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vx_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vx_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)

aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)

Needs:

ao_num
aos_grad_in_r_array
aos_in_r_array
correlation_functional

exchange_functional
final_grid_points
mu_erf_dft

Needed by:

potential_sr_x_alpha_ao_pbe

aos_dsr_vc_beta_pbe_w¶

File : dft_utils_one_e/sr_pot_ao.irp.f

double precision, allocatable   :: aos_sr_vc_alpha_pbe_w        (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vx_alpha_pbe_w        (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_dsr_vc_alpha_pbe_w       (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vc_beta_pbe_w        (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vx_alpha_pbe_w       (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vx_beta_pbe_w        (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vc_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vc_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vx_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vx_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)

aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)

Needs:

ao_num
aos_grad_in_r_array
aos_in_r_array
correlation_functional

exchange_functional
final_grid_points
mu_erf_dft

Needed by:

potential_sr_x_alpha_ao_pbe

aos_dsr_vx_alpha_pbe_w¶

File : dft_utils_one_e/sr_pot_ao.irp.f

double precision, allocatable   :: aos_sr_vc_alpha_pbe_w        (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vx_alpha_pbe_w        (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_dsr_vc_alpha_pbe_w       (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vc_beta_pbe_w        (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vx_alpha_pbe_w       (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vx_beta_pbe_w        (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vc_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vc_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vx_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vx_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)

aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)

Needs:

ao_num
aos_grad_in_r_array
aos_in_r_array
correlation_functional

exchange_functional
final_grid_points
mu_erf_dft

Needed by:

potential_sr_x_alpha_ao_pbe

aos_dsr_vx_beta_pbe_w¶

File : dft_utils_one_e/sr_pot_ao.irp.f

double precision, allocatable   :: aos_sr_vc_alpha_pbe_w        (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vx_alpha_pbe_w        (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_dsr_vc_alpha_pbe_w       (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vc_beta_pbe_w        (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vx_alpha_pbe_w       (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vx_beta_pbe_w        (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vc_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vc_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vx_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vx_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)

aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)

Needs:

ao_num
aos_grad_in_r_array
aos_in_r_array
correlation_functional

exchange_functional
final_grid_points
mu_erf_dft

Needed by:

potential_sr_x_alpha_ao_pbe

aos_dvc_alpha_pbe_w¶

File : dft_utils_one_e/pot_ao.irp.f

double precision, allocatable   :: aos_vc_alpha_pbe_w   (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vc_beta_pbe_w    (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vx_alpha_pbe_w   (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vx_beta_pbe_w    (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_dvc_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvc_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvx_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvx_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvc_alpha_pbe_w     (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvc_beta_pbe_w      (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvx_alpha_pbe_w     (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvx_beta_pbe_w      (ao_num,n_points_final_grid,3,N_states)

aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)

Needs:

correlation_functional
exchange_functional
final_grid_points

Needed by:

potential_x_alpha_ao_pbe

aos_dvc_beta_pbe_w¶

File : dft_utils_one_e/pot_ao.irp.f

double precision, allocatable   :: aos_vc_alpha_pbe_w   (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vc_beta_pbe_w    (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vx_alpha_pbe_w   (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vx_beta_pbe_w    (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_dvc_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvc_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvx_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvx_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvc_alpha_pbe_w     (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvc_beta_pbe_w      (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvx_alpha_pbe_w     (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvx_beta_pbe_w      (ao_num,n_points_final_grid,3,N_states)

aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)

Needs:

correlation_functional
exchange_functional
final_grid_points

Needed by:

potential_x_alpha_ao_pbe

aos_dvx_alpha_pbe_w¶

File : dft_utils_one_e/pot_ao.irp.f

double precision, allocatable   :: aos_vc_alpha_pbe_w   (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vc_beta_pbe_w    (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vx_alpha_pbe_w   (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vx_beta_pbe_w    (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_dvc_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvc_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvx_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvx_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvc_alpha_pbe_w     (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvc_beta_pbe_w      (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvx_alpha_pbe_w     (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvx_beta_pbe_w      (ao_num,n_points_final_grid,3,N_states)

aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)

Needs:

correlation_functional
exchange_functional
final_grid_points

Needed by:

potential_x_alpha_ao_pbe

aos_dvx_beta_pbe_w¶

File : dft_utils_one_e/pot_ao.irp.f

double precision, allocatable   :: aos_vc_alpha_pbe_w   (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vc_beta_pbe_w    (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vx_alpha_pbe_w   (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vx_beta_pbe_w    (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_dvc_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvc_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvx_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvx_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvc_alpha_pbe_w     (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvc_beta_pbe_w      (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvx_alpha_pbe_w     (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvx_beta_pbe_w      (ao_num,n_points_final_grid,3,N_states)

aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)

Needs:

correlation_functional
exchange_functional
final_grid_points

Needed by:

potential_x_alpha_ao_pbe

aos_sr_vc_alpha_lda_w¶

File : dft_utils_one_e/sr_pot_ao.irp.f

double precision, allocatable   :: aos_sr_vc_alpha_lda_w        (n_points_final_grid,ao_num,N_states)
double precision, allocatable   :: aos_sr_vc_beta_lda_w (n_points_final_grid,ao_num,N_states)
double precision, allocatable   :: aos_sr_vx_alpha_lda_w        (n_points_final_grid,ao_num,N_states)
double precision, allocatable   :: aos_sr_vx_beta_lda_w (n_points_final_grid,ao_num,N_states)

aos_sr_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (sr_v^x_alpha(r_j) + sr_v^c_alpha(r_j)) * W(r_j)

Needs:

n_states
one_e_dm_alpha_at_r

Needed by:

potential_sr_c_alpha_ao_lda

potential_sr_x_alpha_ao_lda

aos_sr_vc_alpha_pbe_w¶

File : dft_utils_one_e/sr_pot_ao.irp.f

double precision, allocatable   :: aos_sr_vc_alpha_pbe_w        (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vx_alpha_pbe_w        (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_dsr_vc_alpha_pbe_w       (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vc_beta_pbe_w        (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vx_alpha_pbe_w       (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vx_beta_pbe_w        (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vc_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vc_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vx_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vx_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)

aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)

Needs:

ao_num
aos_grad_in_r_array
aos_in_r_array
correlation_functional

exchange_functional
final_grid_points
mu_erf_dft

Needed by:

potential_sr_x_alpha_ao_pbe

aos_sr_vc_beta_lda_w¶

File : dft_utils_one_e/sr_pot_ao.irp.f

double precision, allocatable   :: aos_sr_vc_alpha_lda_w        (n_points_final_grid,ao_num,N_states)
double precision, allocatable   :: aos_sr_vc_beta_lda_w (n_points_final_grid,ao_num,N_states)
double precision, allocatable   :: aos_sr_vx_alpha_lda_w        (n_points_final_grid,ao_num,N_states)
double precision, allocatable   :: aos_sr_vx_beta_lda_w (n_points_final_grid,ao_num,N_states)

aos_sr_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (sr_v^x_alpha(r_j) + sr_v^c_alpha(r_j)) * W(r_j)

Needs:

n_states
one_e_dm_alpha_at_r

Needed by:

potential_sr_c_alpha_ao_lda

potential_sr_x_alpha_ao_lda

aos_sr_vc_beta_pbe_w¶

File : dft_utils_one_e/sr_pot_ao.irp.f

double precision, allocatable   :: aos_sr_vc_alpha_pbe_w        (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vx_alpha_pbe_w        (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_dsr_vc_alpha_pbe_w       (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vc_beta_pbe_w        (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vx_alpha_pbe_w       (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vx_beta_pbe_w        (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vc_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vc_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vx_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vx_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)

aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)

Needs:

ao_num
aos_grad_in_r_array
aos_in_r_array
correlation_functional

exchange_functional
final_grid_points
mu_erf_dft

Needed by:

potential_sr_x_alpha_ao_pbe

aos_sr_vx_alpha_lda_w¶

File : dft_utils_one_e/sr_pot_ao.irp.f

double precision, allocatable   :: aos_sr_vc_alpha_lda_w        (n_points_final_grid,ao_num,N_states)
double precision, allocatable   :: aos_sr_vc_beta_lda_w (n_points_final_grid,ao_num,N_states)
double precision, allocatable   :: aos_sr_vx_alpha_lda_w        (n_points_final_grid,ao_num,N_states)
double precision, allocatable   :: aos_sr_vx_beta_lda_w (n_points_final_grid,ao_num,N_states)

aos_sr_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (sr_v^x_alpha(r_j) + sr_v^c_alpha(r_j)) * W(r_j)

Needs:

n_states
one_e_dm_alpha_at_r

Needed by:

potential_sr_c_alpha_ao_lda

potential_sr_x_alpha_ao_lda

aos_sr_vx_alpha_pbe_w¶

File : dft_utils_one_e/sr_pot_ao.irp.f

double precision, allocatable   :: aos_sr_vc_alpha_pbe_w        (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vx_alpha_pbe_w        (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_dsr_vc_alpha_pbe_w       (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vc_beta_pbe_w        (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vx_alpha_pbe_w       (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vx_beta_pbe_w        (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vc_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vc_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vx_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vx_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)

aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)

Needs:

ao_num
aos_grad_in_r_array
aos_in_r_array
correlation_functional

exchange_functional
final_grid_points
mu_erf_dft

Needed by:

potential_sr_x_alpha_ao_pbe

aos_sr_vx_beta_lda_w¶

File : dft_utils_one_e/sr_pot_ao.irp.f

double precision, allocatable   :: aos_sr_vc_alpha_lda_w        (n_points_final_grid,ao_num,N_states)
double precision, allocatable   :: aos_sr_vc_beta_lda_w (n_points_final_grid,ao_num,N_states)
double precision, allocatable   :: aos_sr_vx_alpha_lda_w        (n_points_final_grid,ao_num,N_states)
double precision, allocatable   :: aos_sr_vx_beta_lda_w (n_points_final_grid,ao_num,N_states)

aos_sr_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (sr_v^x_alpha(r_j) + sr_v^c_alpha(r_j)) * W(r_j)

Needs:

n_states
one_e_dm_alpha_at_r

Needed by:

potential_sr_c_alpha_ao_lda

potential_sr_x_alpha_ao_lda

aos_sr_vx_beta_pbe_w¶

File : dft_utils_one_e/sr_pot_ao.irp.f

double precision, allocatable   :: aos_sr_vc_alpha_pbe_w        (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vx_alpha_pbe_w        (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_dsr_vc_alpha_pbe_w       (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vc_beta_pbe_w        (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vx_alpha_pbe_w       (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vx_beta_pbe_w        (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vc_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vc_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vx_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vx_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)

aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)

Needs:

ao_num
aos_grad_in_r_array
aos_in_r_array
correlation_functional

exchange_functional
final_grid_points
mu_erf_dft

Needed by:

potential_sr_x_alpha_ao_pbe

aos_vc_alpha_lda_w¶

File : dft_utils_one_e/pot_ao.irp.f

double precision, allocatable   :: aos_vc_alpha_lda_w   (n_points_final_grid,ao_num,N_states)
double precision, allocatable   :: aos_vc_beta_lda_w    (n_points_final_grid,ao_num,N_states)
double precision, allocatable   :: aos_vx_alpha_lda_w   (n_points_final_grid,ao_num,N_states)
double precision, allocatable   :: aos_vx_beta_lda_w    (n_points_final_grid,ao_num,N_states)

aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)

Needs:

ao_num
aos_in_r_array

n_states
one_e_dm_alpha_at_r

Needed by:

potential_x_alpha_ao_lda

aos_vc_alpha_pbe_w¶

File : dft_utils_one_e/pot_ao.irp.f

double precision, allocatable   :: aos_vc_alpha_pbe_w   (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vc_beta_pbe_w    (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vx_alpha_pbe_w   (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vx_beta_pbe_w    (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_dvc_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvc_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvx_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvx_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvc_alpha_pbe_w     (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvc_beta_pbe_w      (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvx_alpha_pbe_w     (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvx_beta_pbe_w      (ao_num,n_points_final_grid,3,N_states)

aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)

Needs:

correlation_functional
exchange_functional
final_grid_points

Needed by:

potential_x_alpha_ao_pbe

aos_vc_beta_lda_w¶

File : dft_utils_one_e/pot_ao.irp.f

double precision, allocatable   :: aos_vc_alpha_lda_w   (n_points_final_grid,ao_num,N_states)
double precision, allocatable   :: aos_vc_beta_lda_w    (n_points_final_grid,ao_num,N_states)
double precision, allocatable   :: aos_vx_alpha_lda_w   (n_points_final_grid,ao_num,N_states)
double precision, allocatable   :: aos_vx_beta_lda_w    (n_points_final_grid,ao_num,N_states)

aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)

Needs:

ao_num
aos_in_r_array

n_states
one_e_dm_alpha_at_r

Needed by:

potential_x_alpha_ao_lda

aos_vc_beta_pbe_w¶

File : dft_utils_one_e/pot_ao.irp.f

double precision, allocatable   :: aos_vc_alpha_pbe_w   (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vc_beta_pbe_w    (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vx_alpha_pbe_w   (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vx_beta_pbe_w    (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_dvc_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvc_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvx_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvx_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvc_alpha_pbe_w     (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvc_beta_pbe_w      (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvx_alpha_pbe_w     (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvx_beta_pbe_w      (ao_num,n_points_final_grid,3,N_states)

aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)

Needs:

correlation_functional
exchange_functional
final_grid_points

Needed by:

potential_x_alpha_ao_pbe

aos_vx_alpha_lda_w¶

File : dft_utils_one_e/pot_ao.irp.f

double precision, allocatable   :: aos_vc_alpha_lda_w   (n_points_final_grid,ao_num,N_states)
double precision, allocatable   :: aos_vc_beta_lda_w    (n_points_final_grid,ao_num,N_states)
double precision, allocatable   :: aos_vx_alpha_lda_w   (n_points_final_grid,ao_num,N_states)
double precision, allocatable   :: aos_vx_beta_lda_w    (n_points_final_grid,ao_num,N_states)

aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)

Needs:

ao_num
aos_in_r_array

n_states
one_e_dm_alpha_at_r

Needed by:

potential_x_alpha_ao_lda

aos_vx_alpha_pbe_w¶

File : dft_utils_one_e/pot_ao.irp.f

double precision, allocatable   :: aos_vc_alpha_pbe_w   (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vc_beta_pbe_w    (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vx_alpha_pbe_w   (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vx_beta_pbe_w    (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_dvc_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvc_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvx_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvx_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvc_alpha_pbe_w     (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvc_beta_pbe_w      (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvx_alpha_pbe_w     (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvx_beta_pbe_w      (ao_num,n_points_final_grid,3,N_states)

aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)

Needs:

correlation_functional
exchange_functional
final_grid_points

Needed by:

potential_x_alpha_ao_pbe

aos_vx_beta_lda_w¶

File : dft_utils_one_e/pot_ao.irp.f

double precision, allocatable   :: aos_vc_alpha_lda_w   (n_points_final_grid,ao_num,N_states)
double precision, allocatable   :: aos_vc_beta_lda_w    (n_points_final_grid,ao_num,N_states)
double precision, allocatable   :: aos_vx_alpha_lda_w   (n_points_final_grid,ao_num,N_states)
double precision, allocatable   :: aos_vx_beta_lda_w    (n_points_final_grid,ao_num,N_states)

aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)

Needs:

ao_num
aos_in_r_array

n_states
one_e_dm_alpha_at_r

Needed by:

potential_x_alpha_ao_lda

aos_vx_beta_pbe_w¶

File : dft_utils_one_e/pot_ao.irp.f

double precision, allocatable   :: aos_vc_alpha_pbe_w   (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vc_beta_pbe_w    (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vx_alpha_pbe_w   (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vx_beta_pbe_w    (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_dvc_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvc_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvx_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvx_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvc_alpha_pbe_w     (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvc_beta_pbe_w      (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvx_alpha_pbe_w     (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvx_beta_pbe_w      (ao_num,n_points_final_grid,3,N_states)

aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)

Needs:

correlation_functional
exchange_functional
final_grid_points

Needed by:

potential_x_alpha_ao_pbe

effective_one_e_potential¶

File : dft_utils_one_e/effective_pot.irp.f

double precision, allocatable   :: effective_one_e_potential    (mo_num,mo_num,N_states)
double precision, allocatable   :: effective_one_e_potential_without_kin        (mo_num,mo_num,N_states)

Effective_one_e_potential(i,j) = \(\rangle i_{MO}| v_{H}^{sr} |j_{MO}\rangle + \rangle i_{MO}| h_{core} |j_{MO}\rangle + \rangle i_{MO}|v_{xc} |j_{MO}\rangle\)

on the MO basis Taking the expectation value does not provide any energy, but effective_one_e_potential(i,j) is the potential coupling DFT and WFT part to be used in any WFT calculation.

Needs:

mo_num
n_states

potential_x_alpha_mo
short_range_hartree_operator

Needed by:

ao_effective_one_e_potential

effective_one_e_potential_without_kin¶

File : dft_utils_one_e/effective_pot.irp.f

double precision, allocatable   :: effective_one_e_potential    (mo_num,mo_num,N_states)
double precision, allocatable   :: effective_one_e_potential_without_kin        (mo_num,mo_num,N_states)

Effective_one_e_potential(i,j) = \(\rangle i_{MO}| v_{H}^{sr} |j_{MO}\rangle + \rangle i_{MO}| h_{core} |j_{MO}\rangle + \rangle i_{MO}|v_{xc} |j_{MO}\rangle\)

on the MO basis Taking the expectation value does not provide any energy, but effective_one_e_potential(i,j) is the potential coupling DFT and WFT part to be used in any WFT calculation.

Needs:

mo_num
n_states

potential_x_alpha_mo
short_range_hartree_operator

Needed by:

ao_effective_one_e_potential

energy_c¶

File : dft_utils_one_e/e_xc_general.irp.f

double precision, allocatable   :: energy_x     (N_states)
double precision, allocatable   :: energy_c     (N_states)

correlation and exchange energies general providers.

Needs:

correlation_functional
energy_sr_x_lda

energy_sr_x_pbe
exchange_functional

n_states

Needed by:

e_correlation_dft

e_exchange_dft

shifting_constant

energy_c_lda¶

File : dft_utils_one_e/e_xc.irp.f

double precision, allocatable   :: energy_x_lda (N_states)
double precision, allocatable   :: energy_c_lda (N_states)

exchange/correlation energy with the short range LDA functional

Needs:

n_states

one_e_dm_alpha_at_r

energy_c_pbe¶

File : dft_utils_one_e/e_xc.irp.f

double precision, allocatable   :: energy_x_pbe (N_states)
double precision, allocatable   :: energy_c_pbe (N_states)

exchange/correlation energy with the short range PBE functional

Needs:

correlation_functional
exchange_functional

n_states
one_e_dm_and_grad_alpha_in_r

energy_sr_c_lda¶

File : dft_utils_one_e/sr_exc.irp.f

double precision, allocatable   :: energy_sr_x_lda      (N_states)
double precision, allocatable   :: energy_sr_c_lda      (N_states)

exchange/correlation energy with the short range LDA functional

Needs:

n_points_final_grid
n_states

one_e_dm_alpha_at_r

Needed by:

energy_x

energy_sr_c_pbe¶

File : dft_utils_one_e/sr_exc.irp.f

double precision, allocatable   :: energy_sr_x_pbe      (N_states)
double precision, allocatable   :: energy_sr_c_pbe      (N_states)

exchange/correlation energy with the short range PBE functional

Needs:

correlation_functional
exchange_functional
final_grid_points

n_states
one_e_dm_and_grad_alpha_in_r

Needed by:

energy_x

energy_sr_x_lda¶

File : dft_utils_one_e/sr_exc.irp.f

double precision, allocatable   :: energy_sr_x_lda      (N_states)
double precision, allocatable   :: energy_sr_c_lda      (N_states)

exchange/correlation energy with the short range LDA functional

Needs:

n_points_final_grid
n_states

one_e_dm_alpha_at_r

Needed by:

energy_x

energy_sr_x_pbe¶

File : dft_utils_one_e/sr_exc.irp.f

double precision, allocatable   :: energy_sr_x_pbe      (N_states)
double precision, allocatable   :: energy_sr_c_pbe      (N_states)

exchange/correlation energy with the short range PBE functional

Needs:

correlation_functional
exchange_functional
final_grid_points

n_states
one_e_dm_and_grad_alpha_in_r

Needed by:

energy_x

energy_x¶

File : dft_utils_one_e/e_xc_general.irp.f

double precision, allocatable   :: energy_x     (N_states)
double precision, allocatable   :: energy_c     (N_states)

correlation and exchange energies general providers.

Needs:

correlation_functional
energy_sr_x_lda

energy_sr_x_pbe
exchange_functional

n_states

Needed by:

e_correlation_dft

e_exchange_dft

shifting_constant

energy_x_lda¶

File : dft_utils_one_e/e_xc.irp.f

double precision, allocatable   :: energy_x_lda (N_states)
double precision, allocatable   :: energy_c_lda (N_states)

exchange/correlation energy with the short range LDA functional

Needs:

n_states

one_e_dm_alpha_at_r

energy_x_pbe¶

File : dft_utils_one_e/e_xc.irp.f

double precision, allocatable   :: energy_x_pbe (N_states)
double precision, allocatable   :: energy_c_pbe (N_states)

exchange/correlation energy with the short range PBE functional

Needs:

correlation_functional
exchange_functional

n_states
one_e_dm_and_grad_alpha_in_r

gga_sr_type_functionals:()¶

File : dft_utils_one_e/utils.irp.f

subroutine GGA_sr_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, &
                        ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, &
                        ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )

routine that helps in building the x/c potentials on the AO basis for a GGA functional with a short-range interaction

Needs:

mu_erf_dft
exchange_functional

correlation_functional

n_states

Called by:

aos_sr_vc_alpha_pbe_w

energy_sr_x_pbe

Calls:

ec_pbe_sr()
ex_pbe_sr()

grad_rho_ab_to_grad_rho_oc()
rho_ab_to_rho_oc()

v_grad_rho_oc_to_v_grad_rho_ab()
v_rho_oc_to_v_rho_ab()

gga_type_functionals:()¶

File : dft_utils_one_e/utils.irp.f

subroutine GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, &
                        ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, &
                        ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )

routine that helps in building the x/c potentials on the AO basis for a GGA functional

Needs:

n_states

exchange_functional

correlation_functional

Called by:

aos_vc_alpha_pbe_w

energy_x_pbe

Calls:

ec_pbe_sr()
ex_pbe_sr()

grad_rho_ab_to_grad_rho_oc()
rho_ab_to_rho_oc()

v_grad_rho_oc_to_v_grad_rho_ab()
v_rho_oc_to_v_rho_ab()

grad_aos_dsr_vc_alpha_pbe_w¶

File : dft_utils_one_e/sr_pot_ao.irp.f

double precision, allocatable   :: aos_sr_vc_alpha_pbe_w        (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vx_alpha_pbe_w        (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_dsr_vc_alpha_pbe_w       (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vc_beta_pbe_w        (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vx_alpha_pbe_w       (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vx_beta_pbe_w        (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vc_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vc_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vx_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vx_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)

aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)

Needs:

ao_num
aos_grad_in_r_array
aos_in_r_array
correlation_functional

exchange_functional
final_grid_points
mu_erf_dft

Needed by:

potential_sr_x_alpha_ao_pbe

grad_aos_dsr_vc_beta_pbe_w¶

File : dft_utils_one_e/sr_pot_ao.irp.f

double precision, allocatable   :: aos_sr_vc_alpha_pbe_w        (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vx_alpha_pbe_w        (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_dsr_vc_alpha_pbe_w       (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vc_beta_pbe_w        (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vx_alpha_pbe_w       (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vx_beta_pbe_w        (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vc_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vc_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vx_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vx_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)

aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)

Needs:

ao_num
aos_grad_in_r_array
aos_in_r_array
correlation_functional

exchange_functional
final_grid_points
mu_erf_dft

Needed by:

potential_sr_x_alpha_ao_pbe

grad_aos_dsr_vx_alpha_pbe_w¶

File : dft_utils_one_e/sr_pot_ao.irp.f

double precision, allocatable   :: aos_sr_vc_alpha_pbe_w        (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vx_alpha_pbe_w        (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_dsr_vc_alpha_pbe_w       (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vc_beta_pbe_w        (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vx_alpha_pbe_w       (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vx_beta_pbe_w        (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vc_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vc_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vx_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vx_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)

aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)

Needs:

ao_num
aos_grad_in_r_array
aos_in_r_array
correlation_functional

exchange_functional
final_grid_points
mu_erf_dft

Needed by:

potential_sr_x_alpha_ao_pbe

grad_aos_dsr_vx_beta_pbe_w¶

File : dft_utils_one_e/sr_pot_ao.irp.f

double precision, allocatable   :: aos_sr_vc_alpha_pbe_w        (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vx_alpha_pbe_w        (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_dsr_vc_alpha_pbe_w       (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vc_beta_pbe_w        (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vx_alpha_pbe_w       (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dsr_vx_beta_pbe_w        (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vc_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vc_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vx_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dsr_vx_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)

aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)

Needs:

ao_num
aos_grad_in_r_array
aos_in_r_array
correlation_functional

exchange_functional
final_grid_points
mu_erf_dft

Needed by:

potential_sr_x_alpha_ao_pbe

grad_aos_dvc_alpha_pbe_w¶

File : dft_utils_one_e/pot_ao.irp.f

double precision, allocatable   :: aos_vc_alpha_pbe_w   (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vc_beta_pbe_w    (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vx_alpha_pbe_w   (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vx_beta_pbe_w    (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_dvc_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvc_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvx_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvx_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvc_alpha_pbe_w     (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvc_beta_pbe_w      (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvx_alpha_pbe_w     (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvx_beta_pbe_w      (ao_num,n_points_final_grid,3,N_states)

aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)

Needs:

correlation_functional
exchange_functional
final_grid_points

Needed by:

potential_x_alpha_ao_pbe

grad_aos_dvc_beta_pbe_w¶

File : dft_utils_one_e/pot_ao.irp.f

double precision, allocatable   :: aos_vc_alpha_pbe_w   (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vc_beta_pbe_w    (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vx_alpha_pbe_w   (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vx_beta_pbe_w    (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_dvc_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvc_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvx_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvx_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvc_alpha_pbe_w     (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvc_beta_pbe_w      (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvx_alpha_pbe_w     (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvx_beta_pbe_w      (ao_num,n_points_final_grid,3,N_states)

aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)

Needs:

correlation_functional
exchange_functional
final_grid_points

Needed by:

potential_x_alpha_ao_pbe

grad_aos_dvx_alpha_pbe_w¶

File : dft_utils_one_e/pot_ao.irp.f

double precision, allocatable   :: aos_vc_alpha_pbe_w   (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vc_beta_pbe_w    (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vx_alpha_pbe_w   (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vx_beta_pbe_w    (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_dvc_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvc_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvx_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvx_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvc_alpha_pbe_w     (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvc_beta_pbe_w      (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvx_alpha_pbe_w     (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvx_beta_pbe_w      (ao_num,n_points_final_grid,3,N_states)

aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)

Needs:

correlation_functional
exchange_functional
final_grid_points

Needed by:

potential_x_alpha_ao_pbe

grad_aos_dvx_beta_pbe_w¶

File : dft_utils_one_e/pot_ao.irp.f

double precision, allocatable   :: aos_vc_alpha_pbe_w   (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vc_beta_pbe_w    (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vx_alpha_pbe_w   (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_vx_beta_pbe_w    (ao_num,n_points_final_grid,N_states)
double precision, allocatable   :: aos_dvc_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvc_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvx_alpha_pbe_w  (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: aos_dvx_beta_pbe_w   (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvc_alpha_pbe_w     (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvc_beta_pbe_w      (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvx_alpha_pbe_w     (ao_num,n_points_final_grid,3,N_states)
double precision, allocatable   :: grad_aos_dvx_beta_pbe_w      (ao_num,n_points_final_grid,3,N_states)

aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)

Needs:

correlation_functional
exchange_functional
final_grid_points

Needed by:

potential_x_alpha_ao_pbe

mu_erf_dft¶

File : dft_utils_one_e/mu_erf_dft.irp.f

double precision        :: mu_erf_dft

range separation parameter used in RS-DFT. It is set to mu_erf in order to be consistent with the two electrons integrals erf

Needs:

mu_erf

Needed by:

aos_sr_vc_alpha_lda_w
aos_sr_vc_alpha_pbe_w

energy_sr_x_lda

energy_sr_x_pbe

potential_c_alpha_ao¶

File : dft_utils_one_e/pot_general.irp.f

double precision, allocatable   :: potential_x_alpha_ao (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_x_beta_ao  (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_c_alpha_ao (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_c_beta_ao  (ao_num,ao_num,N_states)

general providers for the alpha/beta exchange/correlation potentials on the AO basis

Needs:

ao_num
correlation_functional
exchange_functional

n_states
potential_sr_c_alpha_ao_lda
potential_sr_x_alpha_ao_lda

potential_sr_x_alpha_ao_pbe
potential_x_alpha_ao_lda
potential_x_alpha_ao_pbe

Needed by:

ao_potential_alpha_xc

potential_x_alpha_mo

potential_c_alpha_ao_lda¶

File : dft_utils_one_e/pot_ao.irp.f

double precision, allocatable   :: potential_x_alpha_ao_lda     (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_x_beta_ao_lda      (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_c_alpha_ao_lda     (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_c_beta_ao_lda      (ao_num,ao_num,N_states)

short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis

Needs:

ao_num
aos_in_r_array

n_states

Needed by:

potential_x_alpha_ao

potential_c_alpha_ao_pbe¶

File : dft_utils_one_e/pot_ao.irp.f

double precision, allocatable   :: potential_x_alpha_ao_pbe     (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_x_beta_ao_pbe      (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_c_alpha_ao_pbe     (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_c_beta_ao_pbe      (ao_num,ao_num,N_states)

exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis

Needs:

ao_num
aos_grad_in_r_array

n_points_final_grid
n_states

Needed by:

potential_x_alpha_ao

potential_c_alpha_mo¶

File : dft_utils_one_e/pot_general.irp.f

double precision, allocatable   :: potential_x_alpha_mo (mo_num,mo_num,N_states)
double precision, allocatable   :: potential_x_beta_mo  (mo_num,mo_num,N_states)
double precision, allocatable   :: potential_c_alpha_mo (mo_num,mo_num,N_states)
double precision, allocatable   :: potential_c_beta_mo  (mo_num,mo_num,N_states)

general providers for the alpha/beta exchange/correlation potentials on the MO basis

Needs:

ao_num
mo_coef

mo_num
n_states

potential_x_alpha_ao

Needed by:

effective_one_e_potential

trace_v_xc

potential_c_beta_ao¶

File : dft_utils_one_e/pot_general.irp.f

double precision, allocatable   :: potential_x_alpha_ao (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_x_beta_ao  (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_c_alpha_ao (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_c_beta_ao  (ao_num,ao_num,N_states)

general providers for the alpha/beta exchange/correlation potentials on the AO basis

Needs:

ao_num
correlation_functional
exchange_functional

n_states
potential_sr_c_alpha_ao_lda
potential_sr_x_alpha_ao_lda

potential_sr_x_alpha_ao_pbe
potential_x_alpha_ao_lda
potential_x_alpha_ao_pbe

Needed by:

ao_potential_alpha_xc

potential_x_alpha_mo

potential_c_beta_ao_lda¶

File : dft_utils_one_e/pot_ao.irp.f

double precision, allocatable   :: potential_x_alpha_ao_lda     (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_x_beta_ao_lda      (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_c_alpha_ao_lda     (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_c_beta_ao_lda      (ao_num,ao_num,N_states)

short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis

Needs:

ao_num
aos_in_r_array

n_states

Needed by:

potential_x_alpha_ao

potential_c_beta_ao_pbe¶

File : dft_utils_one_e/pot_ao.irp.f

double precision, allocatable   :: potential_x_alpha_ao_pbe     (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_x_beta_ao_pbe      (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_c_alpha_ao_pbe     (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_c_beta_ao_pbe      (ao_num,ao_num,N_states)

exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis

Needs:

ao_num
aos_grad_in_r_array

n_points_final_grid
n_states

Needed by:

potential_x_alpha_ao

potential_c_beta_mo¶

File : dft_utils_one_e/pot_general.irp.f

double precision, allocatable   :: potential_x_alpha_mo (mo_num,mo_num,N_states)
double precision, allocatable   :: potential_x_beta_mo  (mo_num,mo_num,N_states)
double precision, allocatable   :: potential_c_alpha_mo (mo_num,mo_num,N_states)
double precision, allocatable   :: potential_c_beta_mo  (mo_num,mo_num,N_states)

general providers for the alpha/beta exchange/correlation potentials on the MO basis

Needs:

ao_num
mo_coef

mo_num
n_states

potential_x_alpha_ao

Needed by:

effective_one_e_potential

trace_v_xc

potential_sr_c_alpha_ao_lda¶

File : dft_utils_one_e/sr_pot_ao.irp.f

double precision, allocatable   :: potential_sr_c_alpha_ao_lda  (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_sr_c_beta_ao_lda   (ao_num,ao_num,N_states)

short range correlation alpha/beta potentials with LDA functional on the AO basis

Needs:

ao_num
aos_in_r_array

n_states

Needed by:

potential_x_alpha_ao

potential_sr_c_alpha_ao_pbe¶

File : dft_utils_one_e/sr_pot_ao.irp.f

double precision, allocatable   :: potential_sr_x_alpha_ao_pbe  (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_sr_x_beta_ao_pbe   (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_sr_c_alpha_ao_pbe  (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_sr_c_beta_ao_pbe   (ao_num,ao_num,N_states)

exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis

Needs:

ao_num
aos_grad_in_r_array

n_points_final_grid
n_states

Needed by:

potential_x_alpha_ao

potential_sr_c_beta_ao_lda¶

File : dft_utils_one_e/sr_pot_ao.irp.f

double precision, allocatable   :: potential_sr_c_alpha_ao_lda  (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_sr_c_beta_ao_lda   (ao_num,ao_num,N_states)

short range correlation alpha/beta potentials with LDA functional on the AO basis

Needs:

ao_num
aos_in_r_array

n_states

Needed by:

potential_x_alpha_ao

potential_sr_c_beta_ao_pbe¶

File : dft_utils_one_e/sr_pot_ao.irp.f

double precision, allocatable   :: potential_sr_x_alpha_ao_pbe  (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_sr_x_beta_ao_pbe   (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_sr_c_alpha_ao_pbe  (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_sr_c_beta_ao_pbe   (ao_num,ao_num,N_states)

exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis

Needs:

ao_num
aos_grad_in_r_array

n_points_final_grid
n_states

Needed by:

potential_x_alpha_ao

potential_sr_x_alpha_ao_lda¶

File : dft_utils_one_e/sr_pot_ao.irp.f

double precision, allocatable   :: potential_sr_x_alpha_ao_lda  (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_sr_x_beta_ao_lda   (ao_num,ao_num,N_states)

short range exchange alpha/beta potentials with LDA functional on the AO basis

Needs:

ao_num
aos_in_r_array

n_states

Needed by:

potential_x_alpha_ao

potential_sr_x_alpha_ao_pbe¶

File : dft_utils_one_e/sr_pot_ao.irp.f

double precision, allocatable   :: potential_sr_x_alpha_ao_pbe  (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_sr_x_beta_ao_pbe   (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_sr_c_alpha_ao_pbe  (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_sr_c_beta_ao_pbe   (ao_num,ao_num,N_states)

exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis

Needs:

ao_num
aos_grad_in_r_array

n_points_final_grid
n_states

Needed by:

potential_x_alpha_ao

potential_sr_x_beta_ao_lda¶

File : dft_utils_one_e/sr_pot_ao.irp.f

double precision, allocatable   :: potential_sr_x_alpha_ao_lda  (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_sr_x_beta_ao_lda   (ao_num,ao_num,N_states)

short range exchange alpha/beta potentials with LDA functional on the AO basis

Needs:

ao_num
aos_in_r_array

n_states

Needed by:

potential_x_alpha_ao

potential_sr_x_beta_ao_pbe¶

File : dft_utils_one_e/sr_pot_ao.irp.f

double precision, allocatable   :: potential_sr_x_alpha_ao_pbe  (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_sr_x_beta_ao_pbe   (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_sr_c_alpha_ao_pbe  (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_sr_c_beta_ao_pbe   (ao_num,ao_num,N_states)

exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis

Needs:

ao_num
aos_grad_in_r_array

n_points_final_grid
n_states

Needed by:

potential_x_alpha_ao

potential_x_alpha_ao¶

File : dft_utils_one_e/pot_general.irp.f

double precision, allocatable   :: potential_x_alpha_ao (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_x_beta_ao  (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_c_alpha_ao (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_c_beta_ao  (ao_num,ao_num,N_states)

general providers for the alpha/beta exchange/correlation potentials on the AO basis

Needs:

ao_num
correlation_functional
exchange_functional

n_states
potential_sr_c_alpha_ao_lda
potential_sr_x_alpha_ao_lda

potential_sr_x_alpha_ao_pbe
potential_x_alpha_ao_lda
potential_x_alpha_ao_pbe

Needed by:

ao_potential_alpha_xc

potential_x_alpha_mo

potential_x_alpha_ao_lda¶

File : dft_utils_one_e/pot_ao.irp.f

double precision, allocatable   :: potential_x_alpha_ao_lda     (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_x_beta_ao_lda      (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_c_alpha_ao_lda     (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_c_beta_ao_lda      (ao_num,ao_num,N_states)

short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis

Needs:

ao_num
aos_in_r_array

n_states

Needed by:

potential_x_alpha_ao

potential_x_alpha_ao_pbe¶

File : dft_utils_one_e/pot_ao.irp.f

double precision, allocatable   :: potential_x_alpha_ao_pbe     (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_x_beta_ao_pbe      (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_c_alpha_ao_pbe     (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_c_beta_ao_pbe      (ao_num,ao_num,N_states)

exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis

Needs:

ao_num
aos_grad_in_r_array

n_points_final_grid
n_states

Needed by:

potential_x_alpha_ao

potential_x_alpha_mo¶

File : dft_utils_one_e/pot_general.irp.f

double precision, allocatable   :: potential_x_alpha_mo (mo_num,mo_num,N_states)
double precision, allocatable   :: potential_x_beta_mo  (mo_num,mo_num,N_states)
double precision, allocatable   :: potential_c_alpha_mo (mo_num,mo_num,N_states)
double precision, allocatable   :: potential_c_beta_mo  (mo_num,mo_num,N_states)

general providers for the alpha/beta exchange/correlation potentials on the MO basis

Needs:

ao_num
mo_coef

mo_num
n_states

potential_x_alpha_ao

Needed by:

effective_one_e_potential

trace_v_xc

potential_x_beta_ao¶

File : dft_utils_one_e/pot_general.irp.f

double precision, allocatable   :: potential_x_alpha_ao (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_x_beta_ao  (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_c_alpha_ao (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_c_beta_ao  (ao_num,ao_num,N_states)

general providers for the alpha/beta exchange/correlation potentials on the AO basis

Needs:

ao_num
correlation_functional
exchange_functional

n_states
potential_sr_c_alpha_ao_lda
potential_sr_x_alpha_ao_lda

potential_sr_x_alpha_ao_pbe
potential_x_alpha_ao_lda
potential_x_alpha_ao_pbe

Needed by:

ao_potential_alpha_xc

potential_x_alpha_mo

potential_x_beta_ao_lda¶

File : dft_utils_one_e/pot_ao.irp.f

double precision, allocatable   :: potential_x_alpha_ao_lda     (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_x_beta_ao_lda      (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_c_alpha_ao_lda     (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_c_beta_ao_lda      (ao_num,ao_num,N_states)

short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis

Needs:

ao_num
aos_in_r_array

n_states

Needed by:

potential_x_alpha_ao

potential_x_beta_ao_pbe¶

File : dft_utils_one_e/pot_ao.irp.f

double precision, allocatable   :: potential_x_alpha_ao_pbe     (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_x_beta_ao_pbe      (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_c_alpha_ao_pbe     (ao_num,ao_num,N_states)
double precision, allocatable   :: potential_c_beta_ao_pbe      (ao_num,ao_num,N_states)

exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis

Needs:

ao_num
aos_grad_in_r_array

n_points_final_grid
n_states

Needed by:

potential_x_alpha_ao

potential_x_beta_mo¶

File : dft_utils_one_e/pot_general.irp.f

double precision, allocatable   :: potential_x_alpha_mo (mo_num,mo_num,N_states)
double precision, allocatable   :: potential_x_beta_mo  (mo_num,mo_num,N_states)
double precision, allocatable   :: potential_c_alpha_mo (mo_num,mo_num,N_states)
double precision, allocatable   :: potential_c_beta_mo  (mo_num,mo_num,N_states)

general providers for the alpha/beta exchange/correlation potentials on the MO basis

Needs:

ao_num
mo_coef

mo_num
n_states

potential_x_alpha_ao

Needed by:

effective_one_e_potential

trace_v_xc

psi_dft_energy_h_core¶

File : dft_utils_one_e/one_e_energy_dft.irp.f

double precision, allocatable   :: psi_dft_energy_kinetic       (N_states)
double precision, allocatable   :: psi_dft_energy_nuclear_elec  (N_states)
double precision, allocatable   :: psi_dft_energy_h_core        (N_states)

kinetic, electron-nuclear and total h_core energy computed with the density matrix one_e_dm_mo_beta_for_dft+one_e_dm_mo_alpha_for_dft

Needs:

elec_alpha_num
elec_beta_num
mo_integrals_n_e

psi_dft_energy_kinetic¶

File : dft_utils_one_e/one_e_energy_dft.irp.f

double precision, allocatable   :: psi_dft_energy_kinetic       (N_states)
double precision, allocatable   :: psi_dft_energy_nuclear_elec  (N_states)
double precision, allocatable   :: psi_dft_energy_h_core        (N_states)

kinetic, electron-nuclear and total h_core energy computed with the density matrix one_e_dm_mo_beta_for_dft+one_e_dm_mo_alpha_for_dft

Needs:

elec_alpha_num
elec_beta_num
mo_integrals_n_e

psi_dft_energy_nuclear_elec¶

File : dft_utils_one_e/one_e_energy_dft.irp.f

double precision, allocatable   :: psi_dft_energy_kinetic       (N_states)
double precision, allocatable   :: psi_dft_energy_nuclear_elec  (N_states)
double precision, allocatable   :: psi_dft_energy_h_core        (N_states)

kinetic, electron-nuclear and total h_core energy computed with the density matrix one_e_dm_mo_beta_for_dft+one_e_dm_mo_alpha_for_dft

Needs:

elec_alpha_num
elec_beta_num
mo_integrals_n_e

shifting_constant¶

File : dft_utils_one_e/shifted_potential.irp.f

double precision, allocatable   :: shifting_constant    (N_states)

shifting_constant = (E_{Hxc} - <Psi | V_{Hxc} | Psi>) / N_elec constant to add to the potential in order to obtain the variational energy as the eigenvalue of the effective long-range Hamiltonian (see original paper of Levy PRL 113, 113002 (2014), equation (17) )

Needs:

n_states
short_range_hartree_operator

trace_v_xc

short_range_hartree¶

File : dft_utils_one_e/sr_coulomb.irp.f

double precision, allocatable   :: short_range_hartree_operator (mo_num,mo_num,N_states)
double precision, allocatable   :: short_range_hartree  (N_states)

short_range_Hartree_operator(i,j) = \(\int dr i(r)j(r) \int r' \rho(r') W_{ee}^{sr}\)

short_range_Hartree = \(1/2 \sum_{i,j} \rho_{ij} \mathtt{short_range_Hartree_operator}(i,j)\)

= \(1/2 \int dr \int r' \rho(r) \rho(r') W_{ee}^{sr}\)

Needs:

Needed by:

effective_one_e_potential

shifting_constant

trace_v_xc

short_range_hartree_operator¶

File : dft_utils_one_e/sr_coulomb.irp.f

double precision, allocatable   :: short_range_hartree_operator (mo_num,mo_num,N_states)
double precision, allocatable   :: short_range_hartree  (N_states)

short_range_Hartree_operator(i,j) = \(\int dr i(r)j(r) \int r' \rho(r') W_{ee}^{sr}\)

short_range_Hartree = \(1/2 \sum_{i,j} \rho_{ij} \mathtt{short_range_Hartree_operator}(i,j)\)

= \(1/2 \int dr \int r' \rho(r) \rho(r') W_{ee}^{sr}\)

Needs:

Needed by:

effective_one_e_potential

shifting_constant

trace_v_xc

trace_v_h¶

File : dft_utils_one_e/pot_general.irp.f

double precision, allocatable   :: trace_v_xc   (N_states)
double precision, allocatable   :: trace_v_h    (N_states)
double precision, allocatable   :: trace_v_hxc  (N_states)

Trace_v_xc = sum_{i,j} (rho_{ij}_alpha v^{xc}_{ij}^alpha + rho_{ij}_beta v^{xc}_{ij}^beta) Trace_v_Hxc = sum_{i,j} v^{H}_{ij} (rho_{ij}_alpha + rho_{ij}_beta) Trace_v_Hxc = sum_{i,j} rho_{ij} v^{Hxc}_{ij}

Needs:

mo_num
n_states

potential_x_alpha_mo
short_range_hartree_operator

Needed by:

shifting_constant

trace_v_hxc¶

File : dft_utils_one_e/pot_general.irp.f

double precision, allocatable   :: trace_v_xc   (N_states)
double precision, allocatable   :: trace_v_h    (N_states)
double precision, allocatable   :: trace_v_hxc  (N_states)

Trace_v_xc = sum_{i,j} (rho_{ij}_alpha v^{xc}_{ij}^alpha + rho_{ij}_beta v^{xc}_{ij}^beta) Trace_v_Hxc = sum_{i,j} v^{H}_{ij} (rho_{ij}_alpha + rho_{ij}_beta) Trace_v_Hxc = sum_{i,j} rho_{ij} v^{Hxc}_{ij}

Needs:

mo_num
n_states

potential_x_alpha_mo
short_range_hartree_operator

Needed by:

shifting_constant

trace_v_xc¶

File : dft_utils_one_e/pot_general.irp.f

double precision, allocatable   :: trace_v_xc   (N_states)
double precision, allocatable   :: trace_v_h    (N_states)
double precision, allocatable   :: trace_v_hxc  (N_states)

Trace_v_xc = sum_{i,j} (rho_{ij}_alpha v^{xc}_{ij}^alpha + rho_{ij}_beta v^{xc}_{ij}^beta) Trace_v_Hxc = sum_{i,j} v^{H}_{ij} (rho_{ij}_alpha + rho_{ij}_beta) Trace_v_Hxc = sum_{i,j} rho_{ij} v^{Hxc}_{ij}

Needs:

mo_num
n_states

potential_x_alpha_mo
short_range_hartree_operator

Needed by:

shifting_constant

Subroutines / functions¶

berf:()¶

File : dft_utils_one_e/exc_sr_lda.irp.f

function berf(a)

dberfda:()¶

File : dft_utils_one_e/exc_sr_lda.irp.f

function dberfda(a)

dpol:()¶

File : dft_utils_one_e/exc_sr_lda.irp.f

double precision function dpol(rs)

dpold:()¶

File : dft_utils_one_e/exc_sr_lda.irp.f

double precision function dpold(rs)

dpoldd:()¶

File : dft_utils_one_e/exc_sr_lda.irp.f

double precision function dpoldd(rs)

ec_lda:()¶

File : dft_utils_one_e/exc_sr_lda.irp.f

subroutine ec_lda(rho_a,rho_b,ec,vc_a,vc_b)

Called by:

ec_pbe_only()

ec_pbe_sr()

energy_x_lda

Calls:

ecpw()

ec_lda_sr:()¶

File : dft_utils_one_e/exc_sr_lda.irp.f

subroutine ec_lda_sr(mu,rho_a,rho_b,ec,vc_a,vc_b)

Called by:

aos_sr_vc_alpha_lda_w
aos_vc_alpha_lda_w

ec_pbe_only()
ec_pbe_sr()

energy_sr_x_lda

Calls:

ecorrlr()

ecpw()

vcorrlr()

ec_only_lda_sr:()¶

File : dft_utils_one_e/exc_sr_lda.irp.f

subroutine ec_only_lda_sr(mu,rho_a,rho_b,ec)

Calls:

ecorrlr()

ecpw()

ec_pbe_only:()¶

File : dft_utils_one_e/exc_sr_pbe.irp.f

subroutine ec_pbe_only(mu,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec)

Short-range PBE correlation energy functional for erf interaction

input : ==========

mu = range separated parameter

rhoc, rhoo = total density and spin density

sigmacc = square of the gradient of the total density

sigmaco = square of the gradient of the spin density

sigmaoo = scalar product between the gradient of the total density and the one of the spin density

output: ==========

ec = correlation energy

Calls:

ec_lda()

ec_lda_sr()

ec_pbe_sr:()¶

File : dft_utils_one_e/exc_sr_pbe.irp.f

subroutine ec_pbe_sr(mu,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo)

Short-range PBE correlation energy functional for erf interaction

input : ==========

mu = range separated parameter

rhoc, rhoo = total density and spin density

sigmacc = square of the gradient of the total density

sigmaco = square of the gradient of the spin density

sigmaoo = scalar product between the gradient of the total density and the one of the spin density

output: ==========

ec = correlation energy

all variables v** are energy derivatives with respect to components of the density

vrhoc = derivative with respect to the total density

vrhoo = derivative with respect to spin density

vsigmacc = derivative with respect to the square of the gradient of the total density

vsigmaco = derivative with respect to scalar product between the gradients of total and spin densities

vsigmaoo = derivative with respect to the square of the gradient of the psin density

Called by:

gga_sr_type_functionals()

gga_type_functionals()

Calls:

ec_lda()

ec_lda_sr()

ecorrlr:()¶

File : dft_utils_one_e/exc_sr_lda.irp.f

subroutine ecorrlr(rs,z,mu,eclr)

Called by:

ec_lda_sr()

ec_only_lda_sr()

Calls:

ecpw()

ecpw:()¶

File : dft_utils_one_e/exc_sr_lda.irp.f

subroutine ecPW(x,y,ec,ecd,ecz,ecdd,eczd)

Called by:

ec_lda()
ec_lda_sr()

ec_only_lda_sr()
ecorrlr()

vcorrlr()

Calls:

gpw()

ex_lda:()¶

File : dft_utils_one_e/exc_sr_lda.irp.f

subroutine ex_lda(rho_a,rho_b,ex,vx_a,vx_b)

Called by:

energy_x_lda

ex_lda_sr:()¶

File : dft_utils_one_e/exc_sr_lda.irp.f

subroutine ex_lda_sr(mu,rho_a,rho_b,ex,vx_a,vx_b)

Called by:

aos_sr_vc_alpha_lda_w
aos_vc_alpha_lda_w

energy_sr_x_lda
ex_pbe_sr()

ex_pbe_sr_only()

ex_pbe_sr:()¶

File : dft_utils_one_e/exc_sr_pbe.irp.f

subroutine ex_pbe_sr(mu,rho_a,rho_b,grd_rho_a_2,grd_rho_b_2,grd_rho_a_b,ex,vx_rho_a,vx_rho_b,vx_grd_rho_a_2,vx_grd_rho_b_2,vx_grd_rho_a_b)

mu = range separation parameter rho_a = density alpha rho_b = density beta grd_rho_a_2 = (gradient rho_a)^2 grd_rho_b_2 = (gradient rho_b)^2 grd_rho_a_b = (gradient rho_a).(gradient rho_b) ex = exchange energy density at the density and corresponding gradients of the density vx_rho_a = d ex / d rho_a vx_rho_b = d ex / d rho_b vx_grd_rho_a_2 = d ex / d grd_rho_a_2 vx_grd_rho_b_2 = d ex / d grd_rho_b_2 vx_grd_rho_a_b = d ex / d grd_rho_a_b

Called by:

gga_sr_type_functionals()

gga_type_functionals()

Calls:

ex_lda_sr()

ex_pbe_sr_only:()¶

File : dft_utils_one_e/exc_sr_pbe.irp.f

subroutine ex_pbe_sr_only(mu,rho_a,rho_b,grd_rho_a_2,grd_rho_b_2,grd_rho_a_b,ex)

rho_a = density alpha rho_b = density beta grd_rho_a_2 = (gradient rho_a)^2 grd_rho_b_2 = (gradient rho_b)^2 grd_rho_a_b = (gradient rho_a).(gradient rho_b) ex = exchange energy density at point r

Calls:

ex_lda_sr()

g0d:()¶

File : dft_utils_one_e/exc_sr_lda.irp.f

double precision function g0d(rs)

g0dd:()¶

File : dft_utils_one_e/exc_sr_lda.irp.f

double precision function g0dd(rs)

g0f:()¶

File : dft_utils_one_e/exc_sr_lda.irp.f

double precision function g0f(x)

gpw:()¶

File : dft_utils_one_e/exc_sr_lda.irp.f

subroutine GPW(x,Ac,alfa1,beta1,beta2,beta3,beta4,G,Gd,Gdd)

Called by:

ecpw()

grad_rho_ab_to_grad_rho_oc:()¶

File : dft_utils_one_e/rho_ab_to_rho_tot.irp.f

subroutine grad_rho_ab_to_grad_rho_oc(grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,grad_rho_o_2,grad_rho_c_2,grad_rho_o_c)

Called by:

gga_sr_type_functionals()

gga_type_functionals()

qrpa:()¶

File : dft_utils_one_e/exc_sr_lda.irp.f

double precision function Qrpa(x)

qrpad:()¶

File : dft_utils_one_e/exc_sr_lda.irp.f

double precision function Qrpad(x)

qrpadd:()¶

File : dft_utils_one_e/exc_sr_lda.irp.f

double precision function Qrpadd(x)

rho_ab_to_rho_oc:()¶

File : dft_utils_one_e/rho_ab_to_rho_tot.irp.f

subroutine rho_ab_to_rho_oc(rho_a,rho_b,rho_o,rho_c)

Called by:

gga_sr_type_functionals()

gga_type_functionals()

rho_oc_to_rho_ab:()¶

File : dft_utils_one_e/rho_ab_to_rho_tot.irp.f

subroutine rho_oc_to_rho_ab(rho_o,rho_c,rho_a,rho_b)

v_grad_rho_oc_to_v_grad_rho_ab:()¶

File : dft_utils_one_e/rho_ab_to_rho_tot.irp.f

subroutine v_grad_rho_oc_to_v_grad_rho_ab(v_grad_rho_o_2,v_grad_rho_c_2,v_grad_rho_o_c,v_grad_rho_a_2,v_grad_rho_b_2,v_grad_rho_a_b)

Called by:

gga_sr_type_functionals()

gga_type_functionals()

v_rho_ab_to_v_rho_oc:()¶

File : dft_utils_one_e/rho_ab_to_rho_tot.irp.f

subroutine v_rho_ab_to_v_rho_oc(v_rho_a,v_rho_b,v_rho_o,v_rho_c)

v_rho_oc_to_v_rho_ab:()¶

File : dft_utils_one_e/rho_ab_to_rho_tot.irp.f

subroutine v_rho_oc_to_v_rho_ab(v_rho_o,v_rho_c,v_rho_a,v_rho_b)

Called by:

gga_sr_type_functionals()

gga_type_functionals()

vcorrlr:()¶

File : dft_utils_one_e/exc_sr_lda.irp.f

subroutine vcorrlr(rs,z,mu,vclrup,vclrdown,vclrupd,vclrdownd)

Called by:

ec_lda_sr()

Calls:

ecpw()