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

Data Types
type	mo_set_p_type

type	mo_set_type

Functions/Subroutines
subroutine, public	reassign_allocated_mos (mo_set_new, mo_set_old)
	reassign an already allocated mo_set

subroutine, public	duplicate_mo_set (mo_set_new, mo_set_old)
	allocate a new mo_set, and copy the old data

subroutine, public	allocate_mo_set (mo_set, nao, nmo, nelectron, n_el_f, maxocc, flexible_electron_count)
	Allocates a mo set and partially initializes it (nao,nmo,nelectron, and flexible_electron_count are valid). For the full initialization you need to call init_mo_set.

subroutine, public	init_mo_set (mo_set, fm_pool, fm_ref, fm_struct, name)
	initializes an allocated mo_set. eigenvalues, mo_coeff, occupation_numbers are valid only after this call.

subroutine, public	mo_set_restrict (mo_array, convert_dbcsr)
	make the beta orbitals explicitly equal to the alpha orbitals effectively copying the orbital data

subroutine, public	deallocate_mo_set (mo_set)
	Deallocate a wavefunction data structure.

subroutine, public	get_mo_set (mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
	Get the components of a MO set data structure.

subroutine, public	set_mo_set (mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, uniform_occupation, kts, mu, flexible_electron_count)
	Set the components of a MO set data structure.

logical function, public	has_uniform_occupation (mo_set, first_mo, last_mo, occupation, tolerance)
	Check if the set of MOs in mo_set specifed by the MO index range [first_mo,last_mo] an integer occupation within a tolerance.

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)
set_mo_occupation moved to qs_mo_occupation (11.12.14 MI)
correct_mo_eigenvalues moved to qs_scf_methods (03.2016, Sergey Chulkov)

Author: Matthias Krack (09.05.2001,MK)

Function/Subroutine Documentation

◆ reassign_allocated_mos()

subroutine, public qs_mo_types::reassign_allocated_mos	(	type(mo_set_type), intent(inout)	mo_set_new,
		type(mo_set_type), intent(inout)	mo_set_old
	)

reassign an already allocated mo_set

Parameters

mo_set_new	...
mo_set_old	...

Date: 2019-05-16

History

Author: Soumya Ghosh

Definition at line 108 of file qs_mo_types.F.

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◆ duplicate_mo_set()

subroutine, public qs_mo_types::duplicate_mo_set	(	type(mo_set_type), intent(out)	mo_set_new,
		type(mo_set_type), intent(in)	mo_set_old
	)

allocate a new mo_set, and copy the old data

Parameters

mo_set_new	...
mo_set_old	...

Date: 2009-7-19

History

Author: Joost VandeVondele

Definition at line 148 of file qs_mo_types.F.

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◆ allocate_mo_set()

subroutine, public qs_mo_types::allocate_mo_set	(	type(mo_set_type), intent(inout)	mo_set,
		integer, intent(in)	nao,
		integer, intent(in)	nmo,
		integer, intent(in)	nelectron,
		real(kind=dp), intent(in)	n_el_f,
		real(kind=dp), intent(in)	maxocc,
		real(kind=dp), intent(in)	flexible_electron_count
	)

Allocates a mo set and partially initializes it (nao,nmo,nelectron, and flexible_electron_count are valid). For the full initialization you need to call init_mo_set.

Parameters

mo_set	the mo_set to allocate
nao	number of atom orbitals
nmo	number of molecular orbitals
nelectron	number of electrons
n_el_f	...
maxocc	maximum occupation of an orbital (LDA: 2, LSD:1)
flexible_electron_count	the number of electrons can be changed

Date: 15.05.2001

History: 11.2002 splitted initialization in two phases [fawzi]

Author: Matthias Krack

Definition at line 204 of file qs_mo_types.F.

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◆ init_mo_set()

subroutine, public qs_mo_types::init_mo_set	(	type(mo_set_type), intent(inout)	mo_set,
		type(cp_fm_pool_type), intent(in), optional	fm_pool,
		type(cp_fm_type), intent(in), optional	fm_ref,
		type(cp_fm_struct_type), optional, pointer	fm_struct,
		character(len=*), intent(in)	name
	)

initializes an allocated mo_set. eigenvalues, mo_coeff, occupation_numbers are valid only after this call.

Parameters

mo_set	the mo_set to initialize
fm_pool	a pool out which you initialize the mo_set
fm_ref	a reference matrix from which you initialize the mo_set
fm_struct	...
name	...

History: 11.2002 revamped [fawzi]

Author: Fawzi Mohamed

Definition at line 244 of file qs_mo_types.F.

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◆ mo_set_restrict()

subroutine, public qs_mo_types::mo_set_restrict	(	type(mo_set_type), dimension(2), intent(in)	mo_array,
		logical, intent(in), optional	convert_dbcsr
	)

make the beta orbitals explicitly equal to the alpha orbitals effectively copying the orbital data

Parameters

mo_array	...
convert_dbcsr	...

History: 10.2004 created [Joost VandeVondele]

Definition at line 314 of file qs_mo_types.F.

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◆ deallocate_mo_set()

subroutine, public qs_mo_types::deallocate_mo_set ( type(mo_set_type), intent(inout) mo_set )

Deallocate a wavefunction data structure.

Parameters

mo_set ...

Date: 15.05.2001

Author: MK

Version: 1.0

Definition at line 351 of file qs_mo_types.F.

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◆ get_mo_set()

subroutine, public qs_mo_types::get_mo_set	(	type(mo_set_type), intent(in)	mo_set,
		real(kind=dp), intent(out), optional	maxocc,
		integer, intent(out), optional	homo,
		integer, intent(out), optional	lfomo,
		integer, intent(out), optional	nao,
		integer, intent(out), optional	nelectron,
		real(kind=dp), intent(out), optional	n_el_f,
		integer, intent(out), optional	nmo,
		real(kind=dp), dimension(:), optional, pointer	eigenvalues,
		real(kind=dp), dimension(:), optional, pointer	occupation_numbers,
		type(cp_fm_type), optional, pointer	mo_coeff,
		type(dbcsr_type), optional, pointer	mo_coeff_b,
		logical, intent(out), optional	uniform_occupation,
		real(kind=dp), intent(out), optional	kts,
		real(kind=dp), intent(out), optional	mu,
		real(kind=dp), intent(out), optional	flexible_electron_count
	)

Get the components of a MO set data structure.

Parameters

mo_set	...
maxocc	...
homo	...
lfomo	...
nao	...
nelectron	...
n_el_f	...
nmo	...
eigenvalues	...
occupation_numbers	...
mo_coeff	...
mo_coeff_b	...
uniform_occupation	...
kTS	...
mu	...
flexible_electron_count	...

Date: 22.04.2002

Author: MK

Version: 1.0

Definition at line 394 of file qs_mo_types.F.

◆ set_mo_set()

subroutine, public qs_mo_types::set_mo_set	(	type(mo_set_type), intent(inout)	mo_set,
		real(kind=dp), intent(in), optional	maxocc,
		integer, intent(in), optional	homo,
		integer, intent(in), optional	lfomo,
		integer, intent(in), optional	nao,
		integer, intent(in), optional	nelectron,
		real(kind=dp), intent(in), optional	n_el_f,
		integer, intent(in), optional	nmo,
		real(kind=dp), dimension(:), optional, pointer	eigenvalues,
		real(kind=dp), dimension(:), optional, pointer	occupation_numbers,
		logical, intent(in), optional	uniform_occupation,
		real(kind=dp), intent(in), optional	kts,
		real(kind=dp), intent(in), optional	mu,
		real(kind=dp), intent(in), optional	flexible_electron_count
	)

Set the components of a MO set data structure.

Parameters

mo_set	...
maxocc	...
homo	...
lfomo	...
nao	...
nelectron	...
n_el_f	...
nmo	...
eigenvalues	...
occupation_numbers	...
uniform_occupation	...
kTS	...
mu	...
flexible_electron_count	...

Date: 22.04.2002

Author: MK

Version: 1.0

Definition at line 449 of file qs_mo_types.F.

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◆ has_uniform_occupation()

logical function, public qs_mo_types::has_uniform_occupation	(	type(mo_set_type), intent(in)	mo_set,
		integer, intent(in), optional	first_mo,
		integer, intent(in), optional	last_mo,
		real(kind=dp), intent(in), optional	occupation,
		real(kind=dp), intent(in), optional	tolerance
	)

Check if the set of MOs in mo_set specifed by the MO index range [first_mo,last_mo] an integer occupation within a tolerance.

Parameters

mo_set	:: MO set for which the uniform occupation will be checked
first_mo	:: Index of first MO for the checked MO range
last_mo	:: Index of last MO for the checked MO range
occupation	:: Requested uniform MO occupation with the MO range
tolerance	:: Requested numerical tolerance for an integer occupation

Returns: has_uniform_occupation :: boolean, true if an integer occupation is found otherwise false

History: 04.08.2021 Created (MK)

Author: Matthias Krack (MK)

Version: 1.0

Definition at line 502 of file qs_mo_types.F.

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Data Types

Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ reassign_allocated_mos()

◆ duplicate_mo_set()

◆ allocate_mo_set()

◆ init_mo_set()

◆ mo_set_restrict()

◆ deallocate_mo_set()

◆ get_mo_set()

◆ set_mo_set()

◆ has_uniform_occupation()