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quantum_package/docs/source/modules/dft_utils_one_e.rst
Emmanuel Giner c53b3ebade renaming massive on one e density
2019-01-09 19:16:58 +01:00

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.. _dft_utils_one_e:
.. program:: dft_utils_one_e
.. default-role:: option
===============
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 :file:`e_xc_general.irp.f`
* The general *providers* for the x/c potentials in :file:`pot_general.irp.f`
* The short-range hartree operator and all related quantities in :file:`sr_coulomb.irp.f`
These *providers* will be used in many DFT-related programs, such as :file:`ks_scf.irp.f` or :file:`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 :file:`e_xc.irp.f` and :file:`sr_exc.irp.f`
* The LDA and PBE *providers* for the x/c potentials on the AO basis in :file:`pot_ao.irp.f` and :file:`sr_pot_ao.irp.f`
* The :math:`h_{core}` energy computed directly with the one-body density matrix in :file:`one_e_energy_dft.irp.f`
* LDA and PBE short-range functionals *subroutines* in :file:`exc_sr_lda.irp.f` and :file:`exc_sr_pbe.irp.f`
Providers
---------
.. c:var:: aos_dsr_vc_alpha_pbe_w
.. code:: text
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)
File: :file:`sr_pot_ao.irp.f`
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
.. c:var:: aos_dsr_vc_beta_pbe_w
.. code:: text
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)
File: :file:`sr_pot_ao.irp.f`
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
.. c:var:: aos_dsr_vx_alpha_pbe_w
.. code:: text
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)
File: :file:`sr_pot_ao.irp.f`
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
.. c:var:: aos_dsr_vx_beta_pbe_w
.. code:: text
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)
File: :file:`sr_pot_ao.irp.f`
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
.. c:var:: aos_dvc_alpha_pbe_w
.. code:: text
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)
File: :file:`pot_ao.irp.f`
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
.. c:var:: aos_dvc_beta_pbe_w
.. code:: text
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)
File: :file:`pot_ao.irp.f`
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
.. c:var:: aos_dvx_alpha_pbe_w
.. code:: text
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)
File: :file:`pot_ao.irp.f`
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
.. c:var:: aos_dvx_beta_pbe_w
.. code:: text
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)
File: :file:`pot_ao.irp.f`
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
.. c:var:: aos_sr_vc_alpha_lda_w
.. code:: text
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)
File: :file:`sr_pot_ao.irp.f`
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)
.. c:var:: aos_sr_vc_alpha_pbe_w
.. code:: text
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)
File: :file:`sr_pot_ao.irp.f`
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
.. c:var:: aos_sr_vc_beta_lda_w
.. code:: text
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)
File: :file:`sr_pot_ao.irp.f`
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)
.. c:var:: aos_sr_vc_beta_pbe_w
.. code:: text
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)
File: :file:`sr_pot_ao.irp.f`
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
.. c:var:: aos_sr_vx_alpha_lda_w
.. code:: text
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)
File: :file:`sr_pot_ao.irp.f`
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)
.. c:var:: aos_sr_vx_alpha_pbe_w
.. code:: text
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)
File: :file:`sr_pot_ao.irp.f`
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
.. c:var:: aos_sr_vx_beta_lda_w
.. code:: text
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)
File: :file:`sr_pot_ao.irp.f`
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)
.. c:var:: aos_sr_vx_beta_pbe_w
.. code:: text
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)
File: :file:`sr_pot_ao.irp.f`
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
.. c:var:: aos_vc_alpha_lda_w
.. code:: text
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)
File: :file:`pot_ao.irp.f`
aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
.. c:var:: aos_vc_alpha_pbe_w
.. code:: text
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)
File: :file:`pot_ao.irp.f`
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
.. c:var:: aos_vc_beta_lda_w
.. code:: text
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)
File: :file:`pot_ao.irp.f`
aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
.. c:var:: aos_vc_beta_pbe_w
.. code:: text
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)
File: :file:`pot_ao.irp.f`
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
.. c:var:: aos_vx_alpha_lda_w
.. code:: text
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)
File: :file:`pot_ao.irp.f`
aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
.. c:var:: aos_vx_alpha_pbe_w
.. code:: text
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)
File: :file:`pot_ao.irp.f`
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
.. c:var:: aos_vx_beta_lda_w
.. code:: text
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)
File: :file:`pot_ao.irp.f`
aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
.. c:var:: aos_vx_beta_pbe_w
.. code:: text
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)
File: :file:`pot_ao.irp.f`
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
.. c:var:: effective_one_e_potential
.. code:: text
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)
File: :file:`sr_coulomb.irp.f`
Effective_one_e_potential(i,j) = :math:`\rangle i| v_{H}^{sr} |j\rangle + \rangle i| h_{core} |j\rangle + \rangle i|v_{xc} |j\rangle`
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.
shifted_effective_one_e_potential_without_kin = effective_one_e_potential_without_kin + shifting_constant on the diagonal
.. c:var:: effective_one_e_potential_without_kin
.. code:: text
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)
File: :file:`sr_coulomb.irp.f`
Effective_one_e_potential(i,j) = :math:`\rangle i| v_{H}^{sr} |j\rangle + \rangle i| h_{core} |j\rangle + \rangle i|v_{xc} |j\rangle`
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.
shifted_effective_one_e_potential_without_kin = effective_one_e_potential_without_kin + shifting_constant on the diagonal
.. c:var:: energy_c
.. code:: text
double precision, allocatable :: energy_x (N_states)
double precision, allocatable :: energy_c (N_states)
File: :file:`e_xc_general.irp.f`
correlation and exchange energies general providers.
.. c:var:: energy_c_lda
.. code:: text
double precision, allocatable :: energy_x_lda (N_states)
double precision, allocatable :: energy_c_lda (N_states)
File: :file:`e_xc.irp.f`
exchange/correlation energy with the short range LDA functional
.. c:var:: energy_c_pbe
.. code:: text
double precision, allocatable :: energy_x_pbe (N_states)
double precision, allocatable :: energy_c_pbe (N_states)
File: :file:`e_xc.irp.f`
exchange/correlation energy with the short range PBE functional
.. c:var:: energy_sr_c_lda
.. code:: text
double precision, allocatable :: energy_sr_x_lda (N_states)
double precision, allocatable :: energy_sr_c_lda (N_states)
File: :file:`sr_exc.irp.f`
exchange/correlation energy with the short range LDA functional
.. c:var:: energy_sr_c_pbe
.. code:: text
double precision, allocatable :: energy_sr_x_pbe (N_states)
double precision, allocatable :: energy_sr_c_pbe (N_states)
File: :file:`sr_exc.irp.f`
exchange/correlation energy with the short range PBE functional
.. c:var:: energy_sr_x_lda
.. code:: text
double precision, allocatable :: energy_sr_x_lda (N_states)
double precision, allocatable :: energy_sr_c_lda (N_states)
File: :file:`sr_exc.irp.f`
exchange/correlation energy with the short range LDA functional
.. c:var:: energy_sr_x_pbe
.. code:: text
double precision, allocatable :: energy_sr_x_pbe (N_states)
double precision, allocatable :: energy_sr_c_pbe (N_states)
File: :file:`sr_exc.irp.f`
exchange/correlation energy with the short range PBE functional
.. c:var:: energy_x
.. code:: text
double precision, allocatable :: energy_x (N_states)
double precision, allocatable :: energy_c (N_states)
File: :file:`e_xc_general.irp.f`
correlation and exchange energies general providers.
.. c:var:: energy_x_lda
.. code:: text
double precision, allocatable :: energy_x_lda (N_states)
double precision, allocatable :: energy_c_lda (N_states)
File: :file:`e_xc.irp.f`
exchange/correlation energy with the short range LDA functional
.. c:var:: energy_x_pbe
.. code:: text
double precision, allocatable :: energy_x_pbe (N_states)
double precision, allocatable :: energy_c_pbe (N_states)
File: :file:`e_xc.irp.f`
exchange/correlation energy with the short range PBE functional
.. c:var:: gga_sr_type_functionals
.. code:: text
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 )
File: :file:`utils.irp.f`
routine that helps in building the x/c potentials on the AO basis for a GGA functional with a short-range interaction
.. c:var:: gga_type_functionals
.. code:: text
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 )
File: :file:`utils.irp.f`
routine that helps in building the x/c potentials on the AO basis for a GGA functional
.. c:var:: grad_aos_dsr_vc_alpha_pbe_w
.. code:: text
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)
File: :file:`sr_pot_ao.irp.f`
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
.. c:var:: grad_aos_dsr_vc_beta_pbe_w
.. code:: text
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)
File: :file:`sr_pot_ao.irp.f`
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
.. c:var:: grad_aos_dsr_vx_alpha_pbe_w
.. code:: text
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)
File: :file:`sr_pot_ao.irp.f`
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
.. c:var:: grad_aos_dsr_vx_beta_pbe_w
.. code:: text
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)
File: :file:`sr_pot_ao.irp.f`
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
.. c:var:: grad_aos_dvc_alpha_pbe_w
.. code:: text
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)
File: :file:`pot_ao.irp.f`
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
.. c:var:: grad_aos_dvc_beta_pbe_w
.. code:: text
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)
File: :file:`pot_ao.irp.f`
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
.. c:var:: grad_aos_dvx_alpha_pbe_w
.. code:: text
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)
File: :file:`pot_ao.irp.f`
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
.. c:var:: grad_aos_dvx_beta_pbe_w
.. code:: text
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)
File: :file:`pot_ao.irp.f`
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
.. c:var:: mu_erf_dft
.. code:: text
double precision :: mu_erf_dft
File: :file:`mu_erf_dft.irp.f`
range separation parameter used in RS-DFT. It is set to mu_erf in order to be consistent with the two electrons integrals erf
.. c:var:: potential_c_alpha_ao
.. code:: text
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)
File: :file:`pot_general.irp.f`
general providers for the alpha/beta exchange/correlation potentials on the AO basis
.. c:var:: potential_c_alpha_ao_lda
.. code:: text
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)
File: :file:`pot_ao.irp.f`
short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis
.. c:var:: potential_c_alpha_ao_pbe
.. code:: text
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)
File: :file:`pot_ao.irp.f`
exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis
.. c:var:: potential_c_alpha_mo
.. code:: text
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)
File: :file:`pot_general.irp.f`
general providers for the alpha/beta exchange/correlation potentials on the MO basis
.. c:var:: potential_c_beta_ao
.. code:: text
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)
File: :file:`pot_general.irp.f`
general providers for the alpha/beta exchange/correlation potentials on the AO basis
.. c:var:: potential_c_beta_ao_lda
.. code:: text
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)
File: :file:`pot_ao.irp.f`
short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis
.. c:var:: potential_c_beta_ao_pbe
.. code:: text
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)
File: :file:`pot_ao.irp.f`
exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis
.. c:var:: potential_c_beta_mo
.. code:: text
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)
File: :file:`pot_general.irp.f`
general providers for the alpha/beta exchange/correlation potentials on the MO basis
.. c:var:: potential_sr_c_alpha_ao_lda
.. code:: text
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)
File: :file:`sr_pot_ao.irp.f`
short range correlation alpha/beta potentials with LDA functional on the |AO| basis
.. c:var:: potential_sr_c_alpha_ao_pbe
.. code:: text
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)
File: :file:`sr_pot_ao.irp.f`
exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis
.. c:var:: potential_sr_c_beta_ao_lda
.. code:: text
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)
File: :file:`sr_pot_ao.irp.f`
short range correlation alpha/beta potentials with LDA functional on the |AO| basis
.. c:var:: potential_sr_c_beta_ao_pbe
.. code:: text
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)
File: :file:`sr_pot_ao.irp.f`
exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis
.. c:var:: potential_sr_x_alpha_ao_lda
.. code:: text
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)
File: :file:`sr_pot_ao.irp.f`
short range exchange alpha/beta potentials with LDA functional on the |AO| basis
.. c:var:: potential_sr_x_alpha_ao_pbe
.. code:: text
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)
File: :file:`sr_pot_ao.irp.f`
exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis
.. c:var:: potential_sr_x_beta_ao_lda
.. code:: text
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)
File: :file:`sr_pot_ao.irp.f`
short range exchange alpha/beta potentials with LDA functional on the |AO| basis
.. c:var:: potential_sr_x_beta_ao_pbe
.. code:: text
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)
File: :file:`sr_pot_ao.irp.f`
exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis
.. c:var:: potential_x_alpha_ao
.. code:: text
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)
File: :file:`pot_general.irp.f`
general providers for the alpha/beta exchange/correlation potentials on the AO basis
.. c:var:: potential_x_alpha_ao_lda
.. code:: text
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)
File: :file:`pot_ao.irp.f`
short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis
.. c:var:: potential_x_alpha_ao_pbe
.. code:: text
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)
File: :file:`pot_ao.irp.f`
exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis
.. c:var:: potential_x_alpha_mo
.. code:: text
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)
File: :file:`pot_general.irp.f`
general providers for the alpha/beta exchange/correlation potentials on the MO basis
.. c:var:: potential_x_beta_ao
.. code:: text
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)
File: :file:`pot_general.irp.f`
general providers for the alpha/beta exchange/correlation potentials on the AO basis
.. c:var:: potential_x_beta_ao_lda
.. code:: text
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)
File: :file:`pot_ao.irp.f`
short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis
.. c:var:: potential_x_beta_ao_pbe
.. code:: text
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)
File: :file:`pot_ao.irp.f`
exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis
.. c:var:: potential_x_beta_mo
.. code:: text
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)
File: :file:`pot_general.irp.f`
general providers for the alpha/beta exchange/correlation potentials on the MO basis
.. c:var:: psi_dft_energy_h_core
.. code:: text
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)
File: :file:`one_e_energy_dft.irp.f`
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
.. c:var:: psi_dft_energy_kinetic
.. code:: text
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)
File: :file:`one_e_energy_dft.irp.f`
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
.. c:var:: psi_dft_energy_nuclear_elec
.. code:: text
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)
File: :file:`one_e_energy_dft.irp.f`
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
.. c:var:: shifting_constant
.. code:: text
double precision, allocatable :: shifting_constant (N_states)
File: :file:`shifted_potential.irp.f`
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) )
.. c:var:: short_range_hartree
.. code:: text
double precision, allocatable :: short_range_hartree_operator (mo_num,mo_num,N_states)
double precision, allocatable :: short_range_hartree (N_states)
File: :file:`sr_coulomb.irp.f`
short_range_Hartree_operator(i,j) = :math:`\int dr i(r)j(r) \int r' \rho(r') W_{ee}^{sr}`
short_range_Hartree = :math:`1/2 \sum_{i,j} \rho_{ij} \mathtt{short_range_Hartree_operator}(i,j)`
= :math:`1/2 \int dr \int r' \rho(r) \rho(r') W_{ee}^{sr}`
.. c:var:: short_range_hartree_operator
.. code:: text
double precision, allocatable :: short_range_hartree_operator (mo_num,mo_num,N_states)
double precision, allocatable :: short_range_hartree (N_states)
File: :file:`sr_coulomb.irp.f`
short_range_Hartree_operator(i,j) = :math:`\int dr i(r)j(r) \int r' \rho(r') W_{ee}^{sr}`
short_range_Hartree = :math:`1/2 \sum_{i,j} \rho_{ij} \mathtt{short_range_Hartree_operator}(i,j)`
= :math:`1/2 \int dr \int r' \rho(r) \rho(r') W_{ee}^{sr}`
.. c:var:: trace_v_h
.. code:: text
double precision, allocatable :: trace_v_xc (N_states)
double precision, allocatable :: trace_v_h (N_states)
double precision, allocatable :: trace_v_hxc (N_states)
File: :file:`pot_general.irp.f`
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}
.. c:var:: trace_v_hxc
.. code:: text
double precision, allocatable :: trace_v_xc (N_states)
double precision, allocatable :: trace_v_h (N_states)
double precision, allocatable :: trace_v_hxc (N_states)
File: :file:`pot_general.irp.f`
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}
.. c:var:: trace_v_xc
.. code:: text
double precision, allocatable :: trace_v_xc (N_states)
double precision, allocatable :: trace_v_h (N_states)
double precision, allocatable :: trace_v_hxc (N_states)
File: :file:`pot_general.irp.f`
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}
Subroutines / functions
-----------------------
.. c:function:: berf
.. code:: text
function berf(a)
File: :file:`exc_sr_lda.irp.f`
.. c:function:: dberfda
.. code:: text
function dberfda(a)
File: :file:`exc_sr_lda.irp.f`
.. c:function:: dpol
.. code:: text
double precision function dpol(rs)
File: :file:`exc_sr_lda.irp.f`
.. c:function:: dpold
.. code:: text
double precision function dpold(rs)
File: :file:`exc_sr_lda.irp.f`
.. c:function:: dpoldd
.. code:: text
double precision function dpoldd(rs)
File: :file:`exc_sr_lda.irp.f`
.. c:function:: ec_lda
.. code:: text
subroutine ec_lda(rho_a,rho_b,ec,vc_a,vc_b)
File: :file:`exc_sr_lda.irp.f`
.. c:function:: ec_lda_sr
.. code:: text
subroutine ec_lda_sr(mu,rho_a,rho_b,ec,vc_a,vc_b)
File: :file:`exc_sr_lda.irp.f`
.. c:function:: ec_only_lda_sr
.. code:: text
subroutine ec_only_lda_sr(mu,rho_a,rho_b,ec)
File: :file:`exc_sr_lda.irp.f`
.. c:function:: ec_pbe_only
.. code:: text
subroutine ec_pbe_only(mu,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec)
File: :file:`exc_sr_pbe.irp.f`
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
.. c:function:: ec_pbe_sr
.. code:: text
subroutine ec_pbe_sr(mu,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo)
File: :file:`exc_sr_pbe.irp.f`
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
.. c:function:: ecorrlr
.. code:: text
subroutine ecorrlr(rs,z,mu,eclr)
File: :file:`exc_sr_lda.irp.f`
.. c:function:: ecpw
.. code:: text
subroutine ecPW(x,y,ec,ecd,ecz,ecdd,eczd)
File: :file:`exc_sr_lda.irp.f`
.. c:function:: ex_lda
.. code:: text
subroutine ex_lda(rho_a,rho_b,ex,vx_a,vx_b)
File: :file:`exc_sr_lda.irp.f`
.. c:function:: ex_lda_sr
.. code:: text
subroutine ex_lda_sr(mu,rho_a,rho_b,ex,vx_a,vx_b)
File: :file:`exc_sr_lda.irp.f`
.. c:function:: ex_pbe_sr
.. code:: text
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)
File: :file:`exc_sr_pbe.irp.f`
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
.. c:function:: ex_pbe_sr_only
.. code:: text
subroutine ex_pbe_sr_only(mu,rho_a,rho_b,grd_rho_a_2,grd_rho_b_2,grd_rho_a_b,ex)
File: :file:`exc_sr_pbe.irp.f`
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
.. c:function:: g0d
.. code:: text
double precision function g0d(rs)
File: :file:`exc_sr_lda.irp.f`
.. c:function:: g0dd
.. code:: text
double precision function g0dd(rs)
File: :file:`exc_sr_lda.irp.f`
.. c:function:: g0f
.. code:: text
double precision function g0f(x)
File: :file:`exc_sr_lda.irp.f`
.. c:function:: gpw
.. code:: text
subroutine GPW(x,Ac,alfa1,beta1,beta2,beta3,beta4,G,Gd,Gdd)
File: :file:`exc_sr_lda.irp.f`
.. c:function:: grad_rho_ab_to_grad_rho_oc
.. code:: text
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)
File: :file:`rho_ab_to_rho_tot.irp.f`
.. c:function:: qrpa
.. code:: text
double precision function Qrpa(x)
File: :file:`exc_sr_lda.irp.f`
.. c:function:: qrpad
.. code:: text
double precision function Qrpad(x)
File: :file:`exc_sr_lda.irp.f`
.. c:function:: qrpadd
.. code:: text
double precision function Qrpadd(x)
File: :file:`exc_sr_lda.irp.f`
.. c:function:: rho_ab_to_rho_oc
.. code:: text
subroutine rho_ab_to_rho_oc(rho_a,rho_b,rho_o,rho_c)
File: :file:`rho_ab_to_rho_tot.irp.f`
.. c:function:: rho_oc_to_rho_ab
.. code:: text
subroutine rho_oc_to_rho_ab(rho_o,rho_c,rho_a,rho_b)
File: :file:`rho_ab_to_rho_tot.irp.f`
.. c:function:: v_grad_rho_oc_to_v_grad_rho_ab
.. code:: text
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)
File: :file:`rho_ab_to_rho_tot.irp.f`
.. c:function:: v_rho_ab_to_v_rho_oc
.. code:: text
subroutine v_rho_ab_to_v_rho_oc(v_rho_a,v_rho_b,v_rho_o,v_rho_c)
File: :file:`rho_ab_to_rho_tot.irp.f`
.. c:function:: v_rho_oc_to_v_rho_ab
.. code:: text
subroutine v_rho_oc_to_v_rho_ab(v_rho_o,v_rho_c,v_rho_a,v_rho_b)
File: :file:`rho_ab_to_rho_tot.irp.f`
.. c:function:: vcorrlr
.. code:: text
subroutine vcorrlr(rs,z,mu,vclrup,vclrdown,vclrupd,vclrdownd)
File: :file:`exc_sr_lda.irp.f`
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