qs_mo_io.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_mo_io
	Definition and initialisation of the mo data type.

Functions/Subroutines
subroutine, public	qs_mo_io::write_mo_set_to_restart (mo_array, particle_set, dft_section, qs_kind_set)
	...
subroutine, public	qs_mo_io::write_dm_binary_restart (mo_array, dft_section, tmpl_matrix)
	calculates density matrix from mo set and writes the density matrix into a binary restart file
subroutine, public	qs_mo_io::write_rt_mos_to_restart (mo_array, rt_mos, particle_set, dft_section, qs_kind_set)
	...
subroutine, public	qs_mo_io::write_mo_set_low (mo_array, qs_kind_set, particle_set, ires, rt_mos)
	...
subroutine, public	qs_mo_io::wfn_restart_file_name (filename, exist, section, logger, kp, xas, rtp)
	...
subroutine, public	qs_mo_io::read_mo_set_from_restart (mo_array, atomic_kind_set, qs_kind_set, particle_set, para_env, id_nr, multiplicity, dft_section, natom_mismatch, cdft, out_unit)
	...
subroutine, public	qs_mo_io::read_rt_mos_from_restart (mo_array, rt_mos, atomic_kind_set, qs_kind_set, particle_set, para_env, id_nr, multiplicity, dft_section)
	...
subroutine, public	qs_mo_io::read_mos_restart_low (mos, para_env, qs_kind_set, particle_set, natom, rst_unit, multiplicity, rt_mos, natom_mismatch)
	Reading the mos from apreviously defined restart file.
subroutine, public	qs_mo_io::write_mo_set_to_output_unit (mo_set, atomic_kind_set, qs_kind_set, particle_set, dft_section, before, kpoint, final_mos, spin, solver_method, rtp, cpart, sim_step, umo_set)
	Write MO information to output file (eigenvalues, occupation numbers, coefficients)