Definition and initialisation of the mo data type. More...

Functions/Subroutines
subroutine, public	write_mo_set_to_restart (mo_array, particle_set, dft_section, qs_kind_set)
	...

subroutine, public	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	write_rt_mos_to_restart (mo_array, rt_mos, particle_set, dft_section, qs_kind_set)
	...

subroutine, public	write_mo_set_low (mo_array, qs_kind_set, particle_set, ires, rt_mos)
	...

subroutine, public	wfn_restart_file_name (filename, exist, section, logger, kp, xas, rtp)
	...

subroutine, public	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	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	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	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)

Detailed Description

Definition and initialisation of the mo data type.

History

adapted to the new QS environment data structure (02.04.2002,MK)
set_mo_occupation added (17.04.02,MK)
correct_mo_eigenvalues added (18.04.02,MK)
calculate_density_matrix moved from qs_scf to here (22.04.02,MK)
mo_set_p_type added (23.04.02,MK)
PRIVATE attribute set for TYPE mo_set_type (23.04.02,MK)
started conversion to LSD (1.2003, Joost VandeVondele)
Split of from qs_mo_types (07.2014, JGH)

Author: Matthias Krack (09.05.2001,MK)

Function/Subroutine Documentation

◆ write_mo_set_to_restart()

subroutine, public qs_mo_io::write_mo_set_to_restart	(	type(mo_set_type), dimension(:), intent(in)	mo_array,
		type(particle_type), dimension(:), pointer	particle_set,
		type(section_vals_type), pointer	dft_section,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set
	)

...

Parameters

mo_array	...
particle_set	...
dft_section	...
qs_kind_set	...

Definition at line 106 of file qs_mo_io.F.

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◆ write_dm_binary_restart()

subroutine, public qs_mo_io::write_dm_binary_restart	(	type(mo_set_type), dimension(:), intent(in)	mo_array,
		type(section_vals_type), pointer	dft_section,
		type(dbcsr_p_type), dimension(:), pointer	tmpl_matrix
	)

calculates density matrix from mo set and writes the density matrix into a binary restart file

Parameters

mo_array	mos
dft_section	dft input section
tmpl_matrix	template dbcsr matrix

Author: Mohammad Hossein Bani-Hashemian

Definition at line 169 of file qs_mo_io.F.

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◆ write_rt_mos_to_restart()

subroutine, public qs_mo_io::write_rt_mos_to_restart	(	type(mo_set_type), dimension(:), intent(in)	mo_array,
		type(cp_fm_type), dimension(:), intent(in)	rt_mos,
		type(particle_type), dimension(:), pointer	particle_set,
		type(section_vals_type), pointer	dft_section,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set
	)

...

Parameters

mo_array	...
rt_mos	...
particle_set	...
dft_section	...
qs_kind_set	...

Definition at line 231 of file qs_mo_io.F.

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◆ write_mo_set_low()

subroutine, public qs_mo_io::write_mo_set_low	(	type(mo_set_type), dimension(:), intent(in)	mo_array,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(particle_type), dimension(:), pointer	particle_set,
		integer	ires,
		type(cp_fm_type), dimension(:), intent(in), optional	rt_mos
	)

...

Parameters

mo_array	...
qs_kind_set	...
particle_set	...
ires	...
rt_mos	...

Definition at line 284 of file qs_mo_io.F.

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◆ wfn_restart_file_name()

subroutine, public qs_mo_io::wfn_restart_file_name	(	character(len=default_path_length), intent(out)	filename,
		logical, intent(out)	exist,
		type(section_vals_type), pointer	section,
		type(cp_logger_type), pointer	logger,
		logical, intent(in), optional	kp,
		logical, intent(in), optional	xas,
		logical, intent(in), optional	rtp
	)

...

Parameters

filename	...
exist	...
section	...
logger	...
kp	...
xas	...
rtp	...

Definition at line 427 of file qs_mo_io.F.

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◆ read_mo_set_from_restart()

subroutine, public qs_mo_io::read_mo_set_from_restart	(	type(mo_set_type), dimension(:), intent(inout)	mo_array,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(particle_type), dimension(:), pointer	particle_set,
		type(mp_para_env_type), pointer	para_env,
		integer, intent(in)	id_nr,
		integer, intent(in)	multiplicity,
		type(section_vals_type), pointer	dft_section,
		logical, intent(out), optional	natom_mismatch,
		logical, intent(in), optional	cdft,
		integer, intent(in), optional	out_unit
	)

...

Parameters

mo_array	...
atomic_kind_set	...
qs_kind_set	...
particle_set	...
para_env	...
id_nr	...
multiplicity	...
dft_section	...
natom_mismatch	...
cdft	...
out_unit	...

Definition at line 492 of file qs_mo_io.F.

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◆ read_rt_mos_from_restart()

subroutine, public qs_mo_io::read_rt_mos_from_restart	(	type(mo_set_type), dimension(:), intent(inout)	mo_array,
		type(cp_fm_type), dimension(:), pointer	rt_mos,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(particle_type), dimension(:), pointer	particle_set,
		type(mp_para_env_type), pointer	para_env,
		integer, intent(in)	id_nr,
		integer, intent(in)	multiplicity,
		type(section_vals_type), pointer	dft_section
	)

...

Parameters

mo_array	...
rt_mos	...
atomic_kind_set	...
qs_kind_set	...
particle_set	...
para_env	...
id_nr	...
multiplicity	...
dft_section	...

Definition at line 589 of file qs_mo_io.F.

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◆ read_mos_restart_low()

subroutine, public qs_mo_io::read_mos_restart_low	(	type(mo_set_type), dimension(:), intent(inout)	mos,
		type(mp_para_env_type), pointer	para_env,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(particle_type), dimension(:), pointer	particle_set,
		integer, intent(in)	natom,
		integer, intent(in)	rst_unit,
		integer, intent(in), optional	multiplicity,
		type(cp_fm_type), dimension(:), optional, pointer	rt_mos,
		logical, intent(out), optional	natom_mismatch
	)

Reading the mos from apreviously defined restart file.

Parameters

mos	...
para_env	...
qs_kind_set	...
particle_set	...
natom	...
rst_unit	...
multiplicity	...
rt_mos	...
natom_mismatch	...

History: 12.2007 created [MI]

Author: MI

Definition at line 668 of file qs_mo_io.F.

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◆ write_mo_set_to_output_unit()

subroutine, public qs_mo_io::write_mo_set_to_output_unit	(	type(mo_set_type), intent(in)	mo_set,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(particle_type), dimension(:), pointer	particle_set,
		type(section_vals_type), pointer	dft_section,
		integer, intent(in)	before,
		integer, intent(in)	kpoint,
		logical, intent(in), optional	final_mos,
		character(len=*), intent(in), optional	spin,
		character(len=2), intent(in), optional	solver_method,
		logical, intent(in), optional	rtp,
		integer, intent(in), optional	cpart,
		integer, intent(in), optional	sim_step,
		type(mo_set_type), intent(in), optional	umo_set
	)

Write MO information to output file (eigenvalues, occupation numbers, coefficients)

Parameters

mo_set	...
atomic_kind_set	...
qs_kind_set	...
particle_set	...
dft_section	...
before	Digits before the dot
kpoint	An integer that labels the current k point, e.g. its index
final_mos	...
spin	...
solver_method	...
rtp	...
cpart	...
sim_step	...
umo_set	...

Date: 15.05.2001

History:

Optionally print Cartesian MOs (20.04.2005, MK)
Revise printout of MO information (05.05.2021, MK)

Variables

after : Number of digits after point.
before: Number of digits before point.

Author: Matthias Krack (MK)

Version: 1.1

Definition at line 992 of file qs_mo_io.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ write_mo_set_to_restart()

◆ write_dm_binary_restart()

◆ write_rt_mos_to_restart()

◆ write_mo_set_low()

◆ wfn_restart_file_name()

◆ read_mo_set_from_restart()

◆ read_rt_mos_from_restart()

◆ read_mos_restart_low()

◆ write_mo_set_to_output_unit()