routines that build the integrals of the Vxc potential calculated for the atomic code More...
Functions | |
| subroutine, public | calculate_atom_vxc_lda (xcmat, atom, xc_section, error) |
| subroutine, public | calculate_atom_vxc_lsd (xcmata, xcmatb, atom, xc_section, error) |
| subroutine | fill_rho_set (rho_set, nspins, needs, rho, drho, tau, na, error) |
| subroutine | lda_pade (rho, exc, vxc, error) |
| subroutine | lsd_pade (rhoa, rhob, exc, vxca, vxcb, error) |
Variables | |
| CHARACTER(len=*), parameter, private | moduleN = 'atom_xc' |
Detailed Description
routines that build the integrals of the Vxc potential calculated for the atomic code
Function Documentation
| subroutine,public atom_xc::calculate_atom_vxc_lda | ( | TYPE(opmat_type),pointer | xcmat, |
| TYPE(atom_type),intent(inout) | atom, | ||
| TYPE(section_vals_type),pointer | xc_section, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Definition at line 55 of file atom_xc.f90.
References atom_utils::atom_core_density(), CPPostcondition, fill_rho_set(), mathconstants::fourpi, atom_types::GTH_PSEUDO, lda_pade(), input_section_types::section_vals_get_subs_vals(), timings::timeset(), xc_derivative_types::xc_derivative_get(), xc_derivatives::xc_functionals_eval(), input_constants::xc_none, xc_atom::xc_rho_set_atom_update(), and xc_rho_set_types::xc_rho_set_create().
Referenced by atom_electronic_structure::calculate_atom_restricted().
Here is the call graph for this function:
Here is the caller graph for this function:
| subroutine,public atom_xc::calculate_atom_vxc_lsd | ( | TYPE(opmat_type),pointer | xcmata, |
| TYPE(opmat_type),pointer | xcmatb, | ||
| TYPE(atom_type),intent(inout) | atom, | ||
| TYPE(section_vals_type),pointer | xc_section, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Definition at line 242 of file atom_xc.f90.
References CPPostcondition, fill_rho_set(), mathconstants::fourpi, lsd_pade(), input_section_types::section_vals_get_subs_vals(), timings::timeset(), xc_derivative_types::xc_derivative_get(), xc_derivatives::xc_functionals_eval(), input_constants::xc_none, xc_atom::xc_rho_set_atom_update(), and xc_rho_set_types::xc_rho_set_create().
Here is the call graph for this function:
| subroutine atom_xc::fill_rho_set | ( | TYPE(xc_rho_set_type),pointer | rho_set, |
| INTEGER,intent(in) | nspins, | ||
| TYPE(xc_rho_cflags_type),intent(in) | needs, | ||
| REAL(dp),dimension(:, :),pointer | rho, | ||
| REAL(dp),dimension(:, :),pointer | drho, | ||
| REAL(dp),dimension(:, :),pointer | tau, | ||
| INTEGER,intent(in) | na, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) | [private] |
Definition at line 440 of file atom_xc.f90.
Referenced by calculate_atom_vxc_lda(), and calculate_atom_vxc_lsd().
Here is the caller graph for this function:
| subroutine atom_xc::lda_pade | ( | REAL(dp),dimension(:) | rho, |
| REAL(dp),dimension(:) | exc, | ||
| REAL(dp),dimension(:) | vxc, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) | [private] |
Definition at line 570 of file atom_xc.f90.
Referenced by calculate_atom_vxc_lda().
Here is the caller graph for this function:
| subroutine atom_xc::lsd_pade | ( | REAL(dp),dimension(:) | rhoa, |
| REAL(dp),dimension(:) | rhob, | ||
| REAL(dp),dimension(:) | exc, | ||
| REAL(dp),dimension(:) | vxca, | ||
| REAL(dp),dimension(:) | vxcb, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) | [private] |
Definition at line 614 of file atom_xc.f90.
Referenced by calculate_atom_vxc_lsd().
Here is the caller graph for this function:
Variable Documentation
| CHARACTER(len=*),parameter,private atom_xc::moduleN = 'atom_xc' |
Definition at line 46 of file atom_xc.f90.
