molden_gbl::molden_input_obj Module Reference

This object contains the data and methods necessary to control input and output of basis set and MO data in the Molden format. The user starts interaction with this object by calling the init method. After that the type-bound methods (e.g. read, write, final) become available. More...

Collaboration diagram for molden_gbl::molden_input_obj:

Public Member Functions
procedure	init (this, inp, io, alpha_or_beta, pg)
	Opens the input/output Molden file given in the first argument. This method requires as an argument an integer value specifying whether the Molden file will be used for input or output of data. For input set io=1, for output set io=2.
procedure	read (this, nucleus, cgto_shell_data, orbital_data)
	Transfers all data read-in from the Molden file from the type-bound structures atom,CGTO_shell_data,orbital_data into the equivalent allocatable structures supplied by the user.
procedure	write (this, nucleus, cgto_shell_data, orbital_data, molden_format)
	Writes all input data geometry,CGTO basis and molecular orbitals to the Molden file.
procedure	print_energy_sorted_orbital_table (this)
	Prints out the list of energy-sorted orbitals as read-in from the Molden file.
procedure	get_mo_num (this, n)
	Returns in one integer array the number of molecular orbitals of each IRR saved on the file.
procedure	final (this)
	Finalization procedure that correctly closes the input/output Molden file and resets the object's variables.
procedure	get_no_cgto (this)
	Returns the number of CGTOs on the Molden file. Available following a successful call to init and in the reading mode.
procedure	get_no_cgto_shells (this)
	Returns the number of CGTOs on the Molden file. Available following a successful call to init and in the reading mode.

Public Attributes
type(cgto_shell_data_obj), dimension(:), allocatable	cgto_shell_data
	CGTO shells read-in from the Molden file.
type(orbital_data_obj), dimension(:), allocatable	orbital_data
	Molecular orbitals read-in from the Molden file.

Detailed Description

This object contains the data and methods necessary to control input and output of basis set and MO data in the Molden format. The user starts interaction with this object by calling the init method. After that the type-bound methods (e.g. read, write, final) become available.

Todo

Only master process should read/write everything. At the moment it must be ensured externally that each process writes into a file with a different name otherwise there will be conflicts.

Member Function/Subroutine Documentation

final()

procedure molden_gbl::molden_input_obj::final

(

class(molden_input_obj)

this

)

Finalization procedure that correctly closes the input/output Molden file and resets the object's variables.

get_mo_num()

procedure molden_gbl::molden_input_obj::get_mo_num	(	class(molden_input_obj)	this,
		integer, dimension(1:8), intent(out)	n )

Returns in one integer array the number of molecular orbitals of each IRR saved on the file.

get_no_cgto()

procedure molden_gbl::molden_input_obj::get_no_cgto

(

class(molden_input_obj)

this

)

Returns the number of CGTOs on the Molden file. Available following a successful call to init and in the reading mode.

get_no_cgto_shells()

procedure molden_gbl::molden_input_obj::get_no_cgto_shells

(

class(molden_input_obj)

this

)

Returns the number of CGTOs on the Molden file. Available following a successful call to init and in the reading mode.

init()

procedure molden_gbl::molden_input_obj::init	(	class(molden_input_obj)	this,
		character(len=line_len), intent(in)	inp,
		integer, intent(in)	io,
		integer, intent(in), optional	alpha_or_beta,
		integer, intent(in), optional	pg )

Opens the input/output Molden file given in the first argument. This method requires as an argument an integer value specifying whether the Molden file will be used for input or output of data. For input set io=1, for output set io=2.

print_energy_sorted_orbital_table()

procedure molden_gbl::molden_input_obj::print_energy_sorted_orbital_table

(

class(molden_input_obj)

this

)

Prints out the list of energy-sorted orbitals as read-in from the Molden file.

read()

procedure molden_gbl::molden_input_obj::read	(	class(molden_input_obj)	this,
		type(nucleus_type), dimension(:), allocatable	nucleus,
		type(cgto_shell_data_obj), dimension(:), allocatable	cgto_shell_data,
		type(orbital_data_obj), dimension(:), allocatable	orbital_data )

Transfers all data read-in from the Molden file from the type-bound structures atom,CGTO_shell_data,orbital_data into the equivalent allocatable structures supplied by the user.

write()

procedure molden_gbl::molden_input_obj::write	(	class(molden_input_obj)	this,
		type(nucleus_type), dimension(:), allocatable	nucleus,
		type(cgto_shell_data_obj), dimension(:), allocatable	cgto_shell_data,
		type(orbital_data_obj), dimension(:), allocatable	orbital_data,
		integer, intent(in), optional	molden_format )

Writes all input data geometry,CGTO basis and molecular orbitals to the Molden file.

Member Data Documentation

cgto_shell_data

type(cgto_shell_data_obj), dimension(:), allocatable molden_gbl::molden_input_obj::cgto_shell_data

CGTO shells read-in from the Molden file.

orbital_data

type(orbital_data_obj), dimension(:), allocatable molden_gbl::molden_input_obj::orbital_data

Molecular orbitals read-in from the Molden file.

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The documentation for this module was generated from the following file:

• /scratch.ssd/codes/ukrmol-in-git/source/gbtolib/source/molden_mod.f90