qs_dcdr_ao Module Reference

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

Functions/Subroutines
subroutine, public	apply_op_constant_term (qs_env, dcdr_env, overlap1)
	Build the perturbed density matrix correction depending on the overlap derivative.
subroutine, public	d_core_charge_density_dr (qs_env, dcdr_env)
	Calculate the derivative of the Hartree term due to the core charge density.
subroutine, public	core_dr (qs_env, dcdr_env)
	Core Hamiltonian contributions to the operator (the pseudopotentials).
subroutine, public	d_vhxc_dr (qs_env, dcdr_env)
	The derivatives of the basis functions going into the HXC potential wrt nuclear positions.
subroutine, public	vhxc_r_perturbed_basis_functions (qs_env, dcdr_env)
	The derivatives of the basis functions over which the HXC potential is integrated, so < da/dR | Vhxc | b >.
subroutine, public	hr_mult_by_delta_1d (matrix, qs_kind_set, basis_type, sab_nl, lambda, direction_or)
	Enforce that one of the basis functions in < a | O | b > is centered on atom lambda.

Detailed Description

Calculate the derivatives of the MO coefficients wrt nuclear coordinates.

Author

Sandra Luber, Edward Ditler

Function/Subroutine Documentation

apply_op_constant_term()

subroutine, public qs_dcdr_ao::apply_op_constant_term	(	type(qs_environment_type), pointer	qs_env,
		type(dcdr_env_type)	dcdr_env,
		type(dbcsr_p_type), optional	overlap1 )

Build the perturbed density matrix correction depending on the overlap derivative.

Parameters

qs_env	...
dcdr_env	...
overlap1	Overlap derivative in AO basis

Author

Edward Ditler

Definition at line 107 of file qs_dcdr_ao.F.

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d_core_charge_density_dr()

subroutine, public qs_dcdr_ao::d_core_charge_density_dr	(	type(qs_environment_type), pointer	qs_env,
		type(dcdr_env_type)	dcdr_env )

Calculate the derivative of the Hartree term due to the core charge density.

Parameters

qs_env	...
dcdr_env	...

Author

Edward Ditler

Definition at line 308 of file qs_dcdr_ao.F.

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core_dr()

subroutine, public qs_dcdr_ao::core_dr	(	type(qs_environment_type), pointer	qs_env,
		type(dcdr_env_type)	dcdr_env )

Core Hamiltonian contributions to the operator (the pseudopotentials).

Parameters

qs_env	...
dcdr_env	..

Author

Edward Ditler

Definition at line 380 of file qs_dcdr_ao.F.

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d_vhxc_dr()

subroutine, public qs_dcdr_ao::d_vhxc_dr	(	type(qs_environment_type), pointer	qs_env,
		type(dcdr_env_type)	dcdr_env )

The derivatives of the basis functions going into the HXC potential wrt nuclear positions.

Parameters

qs_env	...
dcdr_env	...

Author

Edward Ditler

Definition at line 420 of file qs_dcdr_ao.F.

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vhxc_r_perturbed_basis_functions()

subroutine, public qs_dcdr_ao::vhxc_r_perturbed_basis_functions	(	type(qs_environment_type), pointer	qs_env,
		type(dcdr_env_type)	dcdr_env )

The derivatives of the basis functions over which the HXC potential is integrated, so < da/dR | Vhxc | b >.

Parameters

qs_env	...
dcdr_env	...

Author

Edward Ditler

Definition at line 557 of file qs_dcdr_ao.F.

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hr_mult_by_delta_1d()

subroutine, public qs_dcdr_ao::hr_mult_by_delta_1d	(	type(dbcsr_type), pointer	matrix,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		character(len=*), intent(in)	basis_type,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab_nl,
		integer, intent(in)	lambda,
		logical, intent(in)	direction_or )

Enforce that one of the basis functions in < a | O | b > is centered on atom lambda.

Parameters

matrix	...
qs_kind_set	...
basis_type	...
sab_nl	...
lambda	Atom index
direction_Or	True: < a | O | b==lambda >, False: < a==lambda | O | b >

Definition at line 630 of file qs_dcdr_ao.F.

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