kpoint_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	kpoint_methods
	Routines needed for kpoint calculation.

Functions/Subroutines
subroutine, public	kpoint_methods::kpoint_initialize (kpoint, particle_set, cell)
	Generate the kpoints and initialize the kpoint environment.
subroutine, public	kpoint_methods::kpoint_env_initialize (kpoint, para_env, blacs_env, with_aux_fit)
	Initialize the kpoint environment.
subroutine, public	kpoint_methods::kpoint_initialize_mos (kpoint, mos, added_mos, for_aux_fit)
	Initialize a set of MOs and density matrix for each kpoint (kpoint group)
subroutine, public	kpoint_methods::kpoint_initialize_mo_set (kpoint)
	...
subroutine, public	kpoint_methods::kpoint_init_cell_index (kpoint, sab_nl, para_env, dft_control)
	Generates the mapping of cell indices and linear RS index CELL (0,0,0) is always mapped to index 1.
subroutine, public	kpoint_methods::rskp_transform (rmatrix, cmatrix, rsmat, ispin, xkp, cell_to_index, sab_nl, is_complex, rs_sign)
	Transformation of real space matrices to a kpoint.
subroutine, public	kpoint_methods::kpoint_set_mo_occupation (kpoint, smear)
	Given the eigenvalues of all kpoints, calculates the occupation numbers.
subroutine, public	kpoint_methods::kpoint_density_matrices (kpoint, energy_weighted, for_aux_fit)
	Calculate kpoint density matrices (rho(k), owned by kpoint groups)
subroutine, public	kpoint_methods::kpoint_density_transform (kpoint, denmat, wtype, tempmat, sab_nl, fmwork, for_aux_fit, pmat_ext)
	generate real space density matrices in DBCSR format