pao_input Module Reference

Functions/Subroutines
subroutine, public	parse_pao_section (pao, input)
	Declare the PAO input section.
character(len=11) function, public	id2str (id)
	Helper routine.
subroutine, public	create_pao_section (section)
	Creates the PAO subsection of the linear scaling section.

Variables
integer, parameter, public	pao_rotinv_param = 101
integer, parameter, public	pao_fock_param = 102
integer, parameter, public	pao_exp_param = 103
integer, parameter, public	pao_gth_param = 104
integer, parameter, public	pao_equi_param = 105
integer, parameter, public	pao_opt_cg = 301
integer, parameter, public	pao_opt_bfgs = 302
integer, parameter, public	pao_ml_gp = 401
integer, parameter, public	pao_ml_nn = 402
integer, parameter, public	pao_ml_lazy = 403
integer, parameter, public	pao_ml_prior_zero = 501
integer, parameter, public	pao_ml_prior_mean = 502
integer, parameter, public	pao_ml_desc_pot = 601
integer, parameter, public	pao_ml_desc_overlap = 602
integer, parameter, public	pao_ml_desc_r12 = 603

Function/Subroutine Documentation

parse_pao_section()

subroutine, public pao_input::parse_pao_section	(	type(pao_env_type), pointer	pao,
		type(section_vals_type), pointer	input
	)

Declare the PAO input section.

Parameters

pao	...
input	...

Definition at line 68 of file pao_input.F.

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id2str()

character(len=11) function, public pao_input::id2str

(

integer

id

)

Helper routine.

Parameters

id

...

Returns

...

Definition at line 215 of file pao_input.F.

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create_pao_section()

subroutine, public pao_input::create_pao_section

(

type(section_type), pointer

section

)

Creates the PAO subsection of the linear scaling section.

Parameters

section

...

Author

Ole Schuett

Definition at line 261 of file pao_input.F.

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Variable Documentation

pao_rotinv_param

integer, parameter, public pao_input::pao_rotinv_param = 101

Definition at line 45 of file pao_input.F.

pao_fock_param

integer, parameter, public pao_input::pao_fock_param = 102

Definition at line 45 of file pao_input.F.

pao_exp_param

integer, parameter, public pao_input::pao_exp_param = 103

Definition at line 45 of file pao_input.F.

pao_gth_param

integer, parameter, public pao_input::pao_gth_param = 104

Definition at line 45 of file pao_input.F.

pao_equi_param

integer, parameter, public pao_input::pao_equi_param = 105

Definition at line 45 of file pao_input.F.

pao_opt_cg

integer, parameter, public pao_input::pao_opt_cg = 301

Definition at line 45 of file pao_input.F.

pao_opt_bfgs

integer, parameter, public pao_input::pao_opt_bfgs = 302

Definition at line 45 of file pao_input.F.

pao_ml_gp

integer, parameter, public pao_input::pao_ml_gp = 401

Definition at line 45 of file pao_input.F.

pao_ml_nn

integer, parameter, public pao_input::pao_ml_nn = 402

Definition at line 45 of file pao_input.F.

pao_ml_lazy

integer, parameter, public pao_input::pao_ml_lazy = 403

Definition at line 45 of file pao_input.F.

pao_ml_prior_zero

integer, parameter, public pao_input::pao_ml_prior_zero = 501

Definition at line 45 of file pao_input.F.

pao_ml_prior_mean

integer, parameter, public pao_input::pao_ml_prior_mean = 502

Definition at line 45 of file pao_input.F.

pao_ml_desc_pot

integer, parameter, public pao_input::pao_ml_desc_pot = 601

Definition at line 45 of file pao_input.F.

pao_ml_desc_overlap

integer, parameter, public pao_input::pao_ml_desc_overlap = 602

Definition at line 45 of file pao_input.F.

pao_ml_desc_r12

integer, parameter, public pao_input::pao_ml_desc_r12 = 603

Definition at line 45 of file pao_input.F.