ec_external Module Reference

Routines for an external energy correction on top of a Kohn-Sham calculation. More...

Functions/Subroutines
subroutine, public	ec_ext_energy (qs_env, ec_env, calculate_forces)
	External energy method.
subroutine, public	matrix_r_forces (qs_env, cpmos, mo_occ, matrix_r, unit_nr, debug_forces, debug_stress)
	...

Detailed Description

Routines for an external energy correction on top of a Kohn-Sham calculation.

History

10.2024 created

Author

JGH

Function/Subroutine Documentation

ec_ext_energy()

subroutine, public ec_external::ec_ext_energy	(	type(qs_environment_type), pointer	qs_env,
		type(energy_correction_type), pointer	ec_env,
		logical, intent(in)	calculate_forces
	)

External energy method.

Parameters

qs_env	...
ec_env	...
calculate_forces	...

History

10.2024 created

Author

JGH

Definition at line 87 of file ec_external.F.

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matrix_r_forces()

subroutine, public ec_external::matrix_r_forces	(	type(qs_environment_type), pointer	qs_env,
		type(cp_fm_type), dimension(:), pointer	cpmos,
		type(cp_fm_type), dimension(:), pointer	mo_occ,
		type(dbcsr_type), pointer	matrix_r,
		integer, intent(in)	unit_nr,
		logical, intent(in), optional	debug_forces,
		logical, intent(in), optional	debug_stress
	)

...

Parameters

qs_env	...
cpmos	...
mo_occ	...
matrix_r	...
unit_nr	...
debug_forces	...
debug_stress	...

Definition at line 678 of file ec_external.F.

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