mao_basis Module Reference

Calculate MAO's and analyze wavefunctions. More...

Functions/Subroutines
subroutine, public	mao_generate_basis (qs_env, mao_coef, ref_basis_set, pmat_external, smat_external, molecular, max_iter, eps_grad, nmao_external, eps1_mao, iolevel, unit_nr)
	...

Detailed Description

Calculate MAO's and analyze wavefunctions.

History

03.2016 created [JGH] 12.2016 split into four modules [JGH]

Author

JGH

Function/Subroutine Documentation

mao_generate_basis()

subroutine, public mao_basis::mao_generate_basis	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:), pointer	mao_coef,
		character(len=*), optional	ref_basis_set,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	pmat_external,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	smat_external,
		logical, intent(in), optional	molecular,
		integer, intent(in), optional	max_iter,
		real(kind=dp), intent(in), optional	eps_grad,
		integer, dimension(:), intent(in), optional	nmao_external,
		real(kind=dp), intent(in), optional	eps1_mao,
		integer, intent(in), optional	iolevel,
		integer, intent(in), optional	unit_nr )

...

Parameters

qs_env	...
mao_coef	...
ref_basis_set	...
pmat_external	...
smat_external	...
molecular	...
max_iter	...
eps_grad	...
nmao_external	...
eps1_mao	...
iolevel	...
unit_nr	...

Definition at line 72 of file mao_basis.F.

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