qs_dcdr_utils Module Reference

Calculate the derivatives of the MO coefficients wrt nuclear coordinates. More...

Functions/Subroutines
subroutine, public	multiply_localization (ao_matrix, mo_coeff, work, nmo, icenter, res)
	Multiply (ao_matrix @ mo_coeff) and store the column icenter in res.
subroutine, public	dcdr_read_restart (qs_env, linres_section, vec, lambda, beta, tag)
	Copied from linres_read_restart.
subroutine, public	dcdr_write_restart (qs_env, linres_section, vec, lambda, beta, tag)
	Copied from linres_write_restart.
subroutine, public	dcdr_print (dcdr_env, qs_env)
	Print the APT and sum rules.
subroutine, public	shift_wannier_into_cell (r, cell, r_shifted)
	...
subroutine, public	get_loc_setting (dcdr_env, qs_env)
	...
subroutine, public	dcdr_env_init (dcdr_env, qs_env)
	Initialize the dcdr environment.
subroutine, public	dcdr_env_cleanup (qs_env, dcdr_env)
	Deallocate the dcdr environment.

Detailed Description

Calculate the derivatives of the MO coefficients wrt nuclear coordinates.

Author

Sandra Luber, Edward Ditler

Function/Subroutine Documentation

multiply_localization()

subroutine, public qs_dcdr_utils::multiply_localization	(	type(dbcsr_type), intent(in), pointer	ao_matrix,
		type(cp_fm_type), intent(in)	mo_coeff,
		type(cp_fm_type), intent(inout)	work,
		integer, intent(in)	nmo,
		integer, intent(in)	icenter,
		type(cp_fm_type), intent(in)	res
	)

Multiply (ao_matrix @ mo_coeff) and store the column icenter in res.

Parameters

ao_matrix	...
mo_coeff	...
work	Working space
nmo	...
icenter	...
res	...

Author

Edward Ditler

Definition at line 112 of file qs_dcdr_utils.F.

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dcdr_read_restart()

subroutine, public qs_dcdr_utils::dcdr_read_restart	(	type(qs_environment_type), pointer	qs_env,
		type(section_vals_type), pointer	linres_section,
		type(cp_fm_type), dimension(:), intent(in)	vec,
		integer, intent(in)	lambda,
		integer, intent(in)	beta,
		character(len=*)	tag
	)

Copied from linres_read_restart.

Parameters

qs_env	...
linres_section	...
vec	...
lambda	...
beta	...
tag	...

Note

Adapted from linres_read_restart (ED) Would be nice not to crash but to start from zero if the present file doesn't match.

Definition at line 148 of file qs_dcdr_utils.F.

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dcdr_write_restart()

subroutine, public qs_dcdr_utils::dcdr_write_restart	(	type(qs_environment_type), pointer	qs_env,
		type(section_vals_type), pointer	linres_section,
		type(cp_fm_type), dimension(:), intent(in)	vec,
		integer, intent(in)	lambda,
		integer, intent(in)	beta,
		character(len=*)	tag
	)

Copied from linres_write_restart.

Parameters

qs_env	...
linres_section	...
vec	...
lambda	...
beta	...
tag	...

Note

Adapted from linres_read_restart (ED) Would be nice not to crash but to start from zero if the present file doesn't match.

Definition at line 298 of file qs_dcdr_utils.F.

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dcdr_print()

subroutine, public qs_dcdr_utils::dcdr_print	(	type(dcdr_env_type)	dcdr_env,
		type(qs_environment_type), pointer	qs_env
	)

Print the APT and sum rules.

Parameters

dcdr_env	...
qs_env	...

Author

Edward Ditler

Definition at line 397 of file qs_dcdr_utils.F.

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shift_wannier_into_cell()

subroutine, public qs_dcdr_utils::shift_wannier_into_cell	(	real(dp), dimension(3), intent(in)	r,
		type(cell_type), intent(in), pointer	cell,
		real(dp), dimension(3), intent(out)	r_shifted
	)

...

Parameters

r	...
cell	...
r_shifted	...

Definition at line 526 of file qs_dcdr_utils.F.

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get_loc_setting()

subroutine, public qs_dcdr_utils::get_loc_setting	(	type(dcdr_env_type)	dcdr_env,
		type(qs_environment_type), pointer	qs_env
	)

...

Parameters

dcdr_env	...
qs_env	...

Definition at line 553 of file qs_dcdr_utils.F.

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dcdr_env_init()

subroutine, public qs_dcdr_utils::dcdr_env_init	(	type(dcdr_env_type)	dcdr_env,
		type(qs_environment_type), pointer	qs_env
	)

Initialize the dcdr environment.

Parameters

dcdr_env	...
qs_env	...

Definition at line 652 of file qs_dcdr_utils.F.

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dcdr_env_cleanup()

subroutine, public qs_dcdr_utils::dcdr_env_cleanup	(	type(qs_environment_type), pointer	qs_env,
		type(dcdr_env_type)	dcdr_env
	)

Deallocate the dcdr environment.

Parameters

qs_env	...
dcdr_env	...

Definition at line 1002 of file qs_dcdr_utils.F.

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