Calculate the saop potential. More...
Functions | |
| subroutine, public | add_saop_pot (ks_matrix, qs_env, oe_corr, error) |
| subroutine | gapw_add_atomic_saop_pot (qs_env, oe_corr, error) |
| subroutine | add_lb_pot (pot, rho_set, lsd, spin, error) |
| subroutine | calc_2excpbe (pot, rho_set, e_uniform, lsd) |
| REAL(kind=dp) | calc_ecpbe_u (ra, rb, ngr, ec_unif, rc, ngrc) |
| REAL(kind=dp) | calc_ecpbe_r (r, ngr, ec_unif, rc, ngrc) |
| REAL(kind=dp) | calc_expbe_u (ra, rb, ngr, rc, ngrc) |
| REAL(kind=dp) | calc_expbe_r (r, ngr, rc, ngrc) |
Variables | |
| CHARACTER(len=*), parameter, private | moduleN = 'xc_pot_saop' |
| REAL(KIND=dp), parameter | alpha = 1.19_dp |
| REAL(KIND=dp), parameter | beta = 0.01_dp |
| REAL(KIND=dp), parameter | K_rho = 0.42_dp |
| REAL(KIND=dp), parameter | kappa = 0.804_dp |
| REAL(KIND=dp), parameter | mu = 0.21951_dp |
| REAL(KIND=dp), parameter | beta_ec = 0.066725_dp |
| REAL(KIND=dp), parameter | gamma_saop = 0.031091_dp |
Detailed Description
Calculate the saop potential.
Function Documentation
| subroutine xc_pot_saop::add_lb_pot | ( | REAL(KIND=dp),dimension(:, :, :),pointer | pot, |
| TYPE(xc_rho_set_type),pointer | rho_set, | ||
| LOGICAL,intent(in) | lsd, | ||
| INTEGER,intent(in) | spin, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) | [private] |
Definition at line 1070 of file xc_pot_saop.f90.
Referenced by add_saop_pot(), and gapw_add_atomic_saop_pot().
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| subroutine,public xc_pot_saop::add_saop_pot | ( | TYPE(cp_dbcsr_p_type),dimension(:),pointer | ks_matrix, |
| TYPE(qs_environment_type),pointer | qs_env, | ||
| INTEGER,intent(in) | oe_corr, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Definition at line 116 of file xc_pot_saop.f90.
References add_lb_pot(), alpha, calc_2excpbe(), qs_collocate_density::calculate_rho_elec(), pw_types::COMPLEXDATA1D, cp_dbcsr_interface::cp_dbcsr_copy(), cp_fm_types::cp_fm_create(), CPPostcondition, input_constants::do_method_gapw, gapw_add_atomic_saop_pot(), qs_mo_types::get_mo_set(), qs_environment_types::get_qs_env(), qs_integrate_potential::integrate_v_rspace(), K_rho, pw_env_types::pw_env_get(), pw_pool_types::pw_pool_create_pw(), pw_methods::pw_zero(), input_section_types::section_vals_create(), input_section_types::section_vals_duplicate(), input_section_types::section_vals_get_subs_vals(), input_section_types::section_vals_release(), input_section_types::section_vals_retain(), input_section_types::section_vals_set_subs_vals(), input_section_types::section_vals_val_get(), input_section_types::section_vals_val_set(), xc_xbecke88::xb88_lda_info(), xc_derivative_types::xc_derivative_get(), xc_derivatives::xc_functionals_eval(), xc_rho_cflags_types::xc_rho_cflags_setall(), xc_rho_set_types::xc_rho_set_create(), and xc::xc_vxc_pw_create().
Referenced by qs_tddfpt_module::orbital_eigenvalue_correction().
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| subroutine xc_pot_saop::calc_2excpbe | ( | REAL(KIND=dp),dimension(:, :, :),pointer | pot, |
| TYPE(xc_rho_set_type),pointer | rho_set, | ||
| REAL(KIND=dp),dimension(:, :, :),pointer | e_uniform, | ||
| LOGICAL,intent(in) | lsd | ||
| ) | [private] |
Definition at line 1122 of file xc_pot_saop.f90.
References calc_ecpbe_r(), calc_ecpbe_u(), calc_expbe_r(), and calc_expbe_u().
Referenced by add_saop_pot(), and gapw_add_atomic_saop_pot().
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| REAL(kind=dp) xc_pot_saop::calc_ecpbe_r | ( | REAL(kind=dp),intent(in) | r, |
| REAL(kind=dp),intent(in) | ngr, | ||
| REAL(kind=dp),intent(in) | ec_unif, | ||
| REAL(kind=dp),intent(in) | rc, | ||
| REAL(kind=dp),intent(in) | ngrc | ||
| ) | [private] |
Definition at line 1208 of file xc_pot_saop.f90.
References beta_ec, gamma_saop, and mathconstants::pi.
Referenced by calc_2excpbe().
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| REAL(kind=dp) xc_pot_saop::calc_ecpbe_u | ( | REAL(kind=dp),intent(in) | ra, |
| REAL(kind=dp),intent(in) | rb, | ||
| REAL(kind=dp),intent(in) | ngr, | ||
| REAL(kind=dp),intent(in) | ec_unif, | ||
| REAL(kind=dp),intent(in) | rc, | ||
| REAL(kind=dp),intent(in) | ngrc | ||
| ) | [private] |
Definition at line 1176 of file xc_pot_saop.f90.
References beta_ec, gamma_saop, and mathconstants::pi.
Referenced by calc_2excpbe().
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| REAL(kind=dp) xc_pot_saop::calc_expbe_r | ( | REAL(kind=dp),intent(in) | r, |
| REAL(kind=dp),intent(in) | ngr, | ||
| REAL(kind=dp),intent(in) | rc, | ||
| REAL(kind=dp),intent(in) | ngrc | ||
| ) | [private] |
Definition at line 1245 of file xc_pot_saop.f90.
References kappa, mu, and mathconstants::pi.
Referenced by calc_2excpbe(), and calc_expbe_u().
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| REAL(kind=dp) xc_pot_saop::calc_expbe_u | ( | REAL(kind=dp),intent(in) | ra, |
| REAL(kind=dp),intent(in) | rb, | ||
| REAL(kind=dp),intent(in) | ngr, | ||
| REAL(kind=dp),intent(in) | rc, | ||
| REAL(kind=dp),intent(in) | ngrc | ||
| ) | [private] |
Definition at line 1232 of file xc_pot_saop.f90.
References calc_expbe_r().
Referenced by calc_2excpbe().
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| subroutine xc_pot_saop::gapw_add_atomic_saop_pot | ( | TYPE(qs_environment_type),pointer | qs_env, |
| INTEGER,intent(in) | oe_corr, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) | [private] |
Definition at line 505 of file xc_pot_saop.f90.
References add_lb_pot(), qs_rho_atom_methods::allocate_rho_atom_internals(), alpha, calc_2excpbe(), qs_vxc_atom::calc_rho_angular(), cp_dbcsr_interface::cp_dbcsr_copy(), cp_fm_types::cp_fm_create(), CPPostcondition, xc_atom::fill_rho_set(), util::get_limit(), qs_mo_types::get_mo_set(), qs_environment_types::get_qs_env(), qs_rho_atom_types::get_rho_atom(), K_rho, qs_local_rho_types::local_rho_set_create(), qs_gapw_densities::prepare_gapw_den(), input_section_types::section_vals_create(), input_section_types::section_vals_duplicate(), input_section_types::section_vals_get_subs_vals(), input_section_types::section_vals_release(), input_section_types::section_vals_retain(), input_section_types::section_vals_set_subs_vals(), input_section_types::section_vals_val_get(), input_section_types::section_vals_val_set(), qs_ks_atom::update_ks_atom(), xc_xbecke88::xb88_lda_info(), xc_derivative_types::xc_derivative_get(), xc_rho_cflags_types::xc_rho_cflags_setall(), and xc_rho_set_types::xc_rho_set_create().
Referenced by add_saop_pot().
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Variable Documentation
| REAL(KIND=dp),parameter xc_pot_saop::alpha = 1.19_dp |
Definition at line 109 of file xc_pot_saop.f90.
Referenced by add_saop_pot(), and gapw_add_atomic_saop_pot().
| REAL(KIND=dp),parameter xc_pot_saop::beta = 0.01_dp |
Definition at line 109 of file xc_pot_saop.f90.
| REAL(KIND=dp),parameter xc_pot_saop::beta_ec = 0.066725_dp |
Definition at line 110 of file xc_pot_saop.f90.
Referenced by calc_ecpbe_r(), and calc_ecpbe_u().
| REAL(KIND=dp),parameter xc_pot_saop::gamma_saop = 0.031091_dp |
Definition at line 110 of file xc_pot_saop.f90.
Referenced by calc_ecpbe_r(), and calc_ecpbe_u().
| REAL(KIND=dp),parameter xc_pot_saop::K_rho = 0.42_dp |
Definition at line 109 of file xc_pot_saop.f90.
Referenced by add_saop_pot(), and gapw_add_atomic_saop_pot().
| REAL(KIND=dp),parameter xc_pot_saop::kappa = 0.804_dp |
Definition at line 110 of file xc_pot_saop.f90.
Referenced by calc_expbe_r().
| CHARACTER(len=*),parameter,private xc_pot_saop::moduleN = 'xc_pot_saop' |
Definition at line 106 of file xc_pot_saop.f90.
| REAL(KIND=dp),parameter xc_pot_saop::mu = 0.21951_dp |
Definition at line 110 of file xc_pot_saop.f90.
Referenced by calc_expbe_r().
