mixed_cdft_types Module Reference

Types for mixed CDFT calculations. More...

Data Types
type	mixed_cdft_settings_type
	Container for constraint settings to check consistency of force_evals. More...
type	mixed_cdft_type
	Main mixed CDFT control type. More...

Functions/Subroutines
subroutine, public	mixed_cdft_type_create (cdft_control)
	inits the given mixed_cdft_type
subroutine, public	mixed_cdft_type_release (cdft_control)
	releases the given mixed_cdft_type
subroutine, public	mixed_cdft_result_type_set (results, lowdin, wfn, nonortho, metric, rotation, h, s, wad, wda, w_diagonal, energy, strength, s_minushalf)
	Updates arrays within the mixed CDFT result container.
subroutine, public	mixed_cdft_result_type_release (results)
	Releases all arrays within the mixed CDFT result container.
subroutine, public	mixed_cdft_work_type_init (matrix)
	Initializes the mixed_cdft_work_type.
subroutine, public	mixed_cdft_work_type_release (matrix)
	Releases arrays within the mixed CDFT work matrix container.

Detailed Description

Types for mixed CDFT calculations.

History

Separated CDFT routines from mixed_environment_types

Author

Nico Holmberg [01.2017]

Function/Subroutine Documentation

mixed_cdft_type_create()

subroutine, public mixed_cdft_types::mixed_cdft_type_create

(

type(mixed_cdft_type), pointer

cdft_control

)

inits the given mixed_cdft_type

Parameters

cdft_control

the object to init

Author

Nico Holmberg [01.2017]

Definition at line 289 of file mixed_cdft_types.F.

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mixed_cdft_type_release()

subroutine, public mixed_cdft_types::mixed_cdft_type_release

(

type(mixed_cdft_type), pointer

cdft_control

)

releases the given mixed_cdft_type

Parameters

cdft_control

the object to release

Author

Nico Holmberg [01.2017]

Definition at line 307 of file mixed_cdft_types.F.

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mixed_cdft_result_type_set()

subroutine, public mixed_cdft_types::mixed_cdft_result_type_set	(	type(mixed_cdft_result_type)	results,
		real(kind=dp), dimension(:), optional	lowdin,
		real(kind=dp), dimension(:), optional	wfn,
		real(kind=dp), dimension(:), optional	nonortho,
		real(kind=dp), dimension(:, :), optional	metric,
		real(kind=dp), dimension(:), optional	rotation,
		real(kind=dp), dimension(:, :), optional	h,
		real(kind=dp), dimension(:, :), optional	s,
		real(kind=dp), dimension(:, :), optional	wad,
		real(kind=dp), dimension(:, :), optional	wda,
		real(kind=dp), dimension(:, :), optional	w_diagonal,
		real(kind=dp), dimension(:), optional	energy,
		real(kind=dp), dimension(:, :), optional	strength,
		real(kind=dp), dimension(:, :), optional	s_minushalf
	)

Updates arrays within the mixed CDFT result container.

Parameters

results	the array container
lowdin	CDFT electronic couplings from Lowdin orthogonalization
wfn	CDFT electronic couplings from wavefunction overlap method
nonortho	CDFT electronic couplings (interaction energies) before orthogonalization
metric	Reliability metric for CDFT electronic couplings
rotation	CDFT electronic couplings using the weight function matrix for orthogonalization
H	The mixed CDFT Hamiltonian
S	The overlap matrix between CDFT states
Wad	Integrals of type <Psi_a | w_d(r) | Psi_d>
Wda	Integrals of type <Psi_d | w_a(r) | Psi_a>
W_diagonal	Values of the CDFT constraints
energy	Energies of the CDFT states
strength	Lagrangian multipliers of the CDFT states
S_minushalf	S^(-1/2)

Author

Nico Holmberg [11.2017]

Definition at line 479 of file mixed_cdft_types.F.

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mixed_cdft_result_type_release()

subroutine, public mixed_cdft_types::mixed_cdft_result_type_release

(

type(mixed_cdft_result_type)

results

)

Releases all arrays within the mixed CDFT result container.

Parameters

results

the container

Author

Nico Holmberg [11.2017]

Definition at line 562 of file mixed_cdft_types.F.

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mixed_cdft_work_type_init()

subroutine, public mixed_cdft_types::mixed_cdft_work_type_init

(

type(mixed_cdft_work_type)

matrix

)

Initializes the mixed_cdft_work_type.

Parameters

matrix

the type to initialize

Author

Nico Holmberg [01.2017]

Definition at line 586 of file mixed_cdft_types.F.

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mixed_cdft_work_type_release()

subroutine, public mixed_cdft_types::mixed_cdft_work_type_release

(

type(mixed_cdft_work_type)

matrix

)

Releases arrays within the mixed CDFT work matrix container.

Parameters

matrix

the container

Author

Nico Holmberg [01.2017]

Definition at line 601 of file mixed_cdft_types.F.

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