psi::psirb::Task Class Reference

#include <psirb.h>

List of all members.

Public Member Functions
	Task (std::string prefix="psi", std::string scratch="/tmp/")
	~Task ()
const std::string &	prefix ()
void	prefix (std::string new_prefix)
const std::string &	scratch ()
void	scratch (std::string new_scratch)
psi::PSIO *	libpsio ()
Static Public Member Functions
static void	create_ruby_class ()
static void	rb_free (void *p)
static VALUE	rb_alloc (VALUE klass)
static VALUE	rb_init (int argc, VALUE *argv, VALUE self)
static VALUE	rb_init_copy (VALUE copy, VALUE orig)
static VALUE	rb_to_s (VALUE self)
static VALUE	rb_prefix_set (VALUE self, VALUE newPrefix)
static VALUE	rb_prefix_get (VALUE self)
static VALUE	rb_scratch_set (VALUE self, VALUE newsScratch)
static VALUE	rb_scratch_get (VALUE self)
static VALUE	rb_load_zmat (VALUE self)
static VALUE	rb_load_cartesian (VALUE self)
static VALUE	rb_print_toc (VALUE, VALUE)
	Ruby function: Psi::Task.print_toc(unit).
static VALUE	rb_chkpt_exist (VALUE, VALUE)
	Ruby functions: Psi::Task.exist? and Psi::Task.exists?
static VALUE	rb_chkpt_label_get (VALUE)
	Ruby function: Psi::Task.label.
static VALUE	rb_chkpt_label_set (VALUE self, VALUE label)
	Ruby function: Psi::Task.label.
static VALUE	rb_chkpt_escf_get (VALUE)
	Ruby function: Psi::Task.escf.
static VALUE	rb_chkpt_escf_set (VALUE, VALUE)
	Ruby function: Psi::Task.escf=.
static VALUE	rb_chkpt_eref_get (VALUE)
	Ruby function: Psi::Task.eref.
static VALUE	rb_chkpt_eref_set (VALUE, VALUE)
	Ruby function: Psi::Task.eref=.
static VALUE	rb_chkpt_ecorr_get (VALUE)
	Ruby function: Psi::Task.ecorr.
static VALUE	rb_chkpt_ecorr_set (VALUE, VALUE)
	Ruby function: Psi::Task.ecorr=.
static VALUE	rb_chkpt_enuc_get (VALUE)
	Ruby function: Psi::Task.enuc.
static VALUE	rb_chkpt_enuc_set (VALUE, VALUE)
	Ruby function: Psi::Chkpt:enuc=.
static VALUE	rb_chkpt_efzc_get (VALUE)
	Ruby function: Psi::Task.efzc.
static VALUE	rb_chkpt_efzc_set (VALUE, VALUE)
	Ruby function: Psi::Task.efzc=.
static VALUE	rb_chkpt_etot_get (VALUE)
	Ruby function: Psi::Task.etot.
static VALUE	rb_chkpt_etot_set (VALUE, VALUE)
	Ruby function: Psi::Task.etot=.
static VALUE	rb_chkpt_disp_get (VALUE)
	Ruby function: Psi::Task.disp.
static VALUE	rb_chkpt_disp_set (VALUE, VALUE)
	Ruby function: Psi::Task.disp=.
static VALUE	rb_chkpt_eccsd_get (VALUE)
	Ruby function: Psi::Task.eccsd.
static VALUE	rb_chkpt_e_t_get (VALUE)
	Ruby function: Psi::Task.e_t.
static VALUE	rb_chkpt_emp2_get (VALUE)
	Ruby function: Psi::Task.emp2.
static VALUE	rb_chkpt_eom_state_energies_get (VALUE)
	Ruby function: Psi::Task.eom_states_energy.
static VALUE	rb_chkpt_num_irreps_get (VALUE)
	Ruby function: Psi::Task.num_irreps.
static VALUE	rb_chkpt_clsdpi_set (VALUE, VALUE)
	Ruby function: Psi::Task.clsdpi=(array).
static VALUE	rb_chkpt_clsdpi_get (VALUE)
	Ruby function: Psi::Task.clsdpi.
static VALUE	rb_chkpt_frzcpi_set (VALUE, VALUE)
	Ruby function: Psi::Task.frzcpi=(array).
static VALUE	rb_chkpt_frzcpi_get (VALUE)
	Ruby function: Psi::Task.frzcpi.
static VALUE	rb_chkpt_frzvpi_set (VALUE, VALUE)
	Ruby function: Psi::Task.frzvpi=(array).
static VALUE	rb_chkpt_frzvpi_get (VALUE)
	Ruby function: Psi::Task.frzcpi.
static VALUE	rb_chkpt_evals_get (VALUE)
static VALUE	rb_chkpt_alpha_evals_get (VALUE)
static VALUE	rb_chkpt_beta_evals_get (VALUE)
static VALUE	rb_chkpt_evals_set (VALUE, VALUE)
static VALUE	rb_chkpt_alpha_evals_set (VALUE, VALUE)
static VALUE	rb_chkpt_beta_evals_set (VALUE, VALUE)
static VALUE	rb_chkpt_exps_set (VALUE, VALUE)
static VALUE	rb_chkpt_exps_get (VALUE)

---

Detailed Description

A calculation will now be grouped into a Task object. Tasks provide a simple way of having several prefixes in a single input file. There is a global Task object that is used by default.

---

Constructor & Destructor Documentation

psi::psirb::Task::Task	(	std::string	prefix = "psi",
		std::string	scratch = "/tmp/"
	)

Default constructor; sets prefix to "psi" and scratch to "/tmp/"

psi::psirb::Task::~Task

(

)

Destructor

---

Member Function Documentation

const std::string & psi::psirb::Task::prefix

(

)

Accessor function get for the prefix

Returns:

current prefix

void psi::psirb::Task::prefix

(

std::string

new_prefix

)

Accessor function put for the prefix

Parameters:

new_prefix

what to change the prefix to

const std::string & psi::psirb::Task::scratch

(

)

Accessor function get for the scratch location

Returns:

current location

void psi::psirb::Task::scratch

(

std::string

new_scratch

)

Accessor function put for the scratch location

Parameters:

new_scratch

what to change the scratch to

psi::PSIO * psi::psirb::Task::libpsio

(

)

Accessor get function for the libpsio object associated with this Task

Returns:

libpsio object pointer

void psi::psirb::Task::create_ruby_class

(

)

[static]

Creates the Ruby class framework

void psi::psirb::Task::rb_free

(

void *

p

)

[static]

Called by Ruby when it needs to delete a class.

VALUE psi::psirb::Task::rb_alloc

(

VALUE

klass

)

[static]

Called by Ruby during object creation

VALUE psi::psirb::Task::rb_init	(	int	argc,
		VALUE *	argv,
		VALUE	self
	)			[static]

Called by Ruby during object creation

VALUE psi::psirb::Task::rb_init_copy	(	VALUE	copy,
		VALUE	orig
	)			[static]

Called by Ruby during object copy creation

VALUE psi::psirb::Task::rb_to_s

(

VALUE

self

)

[static]

Called by Ruby if the user tries to print a Task object

VALUE psi::psirb::Task::rb_prefix_set	(	VALUE	self,
		VALUE	newPrefix
	)			[static]

Ruby function: Task.prefix=

VALUE psi::psirb::Task::rb_prefix_get

(

VALUE

self

)

[static]

Ruby function: Task.prefix

VALUE psi::psirb::Task::rb_scratch_set	(	VALUE	self,
		VALUE	newsScratch
	)			[static]

Ruby function: Task.scratch=

VALUE psi::psirb::Task::rb_scratch_get

(

VALUE

self

)

[static]

Ruby function: Task.scratch

VALUE psi::psirb::Task::rb_print_toc	(	VALUE	self,
		VALUE	rUnit
	)			[static]

Ruby function: Psi::Task.print_toc(unit).

Prints the TOC entries for unit to Globals::g_fOutput

VALUE psi::psirb::Task::rb_chkpt_exist	(	VALUE	self,
		VALUE	keyword
	)			[static]

Ruby functions: Psi::Task.exist? and Psi::Task.exists?

Ruby interface to chkpt_exist. Checks to see if the requested keyword exists in the checkpoint file.

Parameters:

	self	Ruby object calling this function.
	keyword	Keyword to check for.

Returns:

Qtrue (C) / true (Ruby) if it exists, or Qfalse (C) / false (Ruby) if it does not.

VALUE psi::psirb::Task::rb_chkpt_label_get

(

VALUE

self

)

[static]

Ruby function: Psi::Task.label.

Ruby interface to chkpt_rd_label. Reads the label from checkpoint.

Parameters:

self

Ruby object calling this function.

Returns:

Label as a Ruby string.

VALUE psi::psirb::Task::rb_chkpt_label_set	(	VALUE	self,
		VALUE	label
	)			[static]

Ruby function: Psi::Task.label.

Ruby interface to chkpt_wt_label. Writes the label to checkpoint.

Parameters:

	self	Ruby object calling this function.
	label	New label.

VALUE psi::psirb::Task::rb_chkpt_escf_get

(

VALUE

self

)

[static]

Ruby function: Psi::Task.escf.

Ruby interface to chkpt_rd_escf. Reads SCF energy from checkpoint.

Parameters:

self

Ruby object calling this function.

Returns:

SCF energy in a Ruby object.

VALUE psi::psirb::Task::rb_chkpt_escf_set	(	VALUE	self,
		VALUE	vescf
	)			[static]

Ruby function: Psi::Task.escf=.

Ruby interface to chkpt_wt_escf. Writes the SCF energy to checkpoint.

Parameters:

	self	Ruby object calling this function.
	vescf	New SCF energy.

VALUE psi::psirb::Task::rb_chkpt_eref_get

(

VALUE

self

)

[static]

Ruby function: Psi::Task.eref.

Ruby interface to chkpt_rd_eref. Read the reference energy from checkpoint.

Parameters:

self

Ruby object calling this function.

Returns:

Reference energy in a Ruby object.

VALUE psi::psirb::Task::rb_chkpt_eref_set	(	VALUE	self,
		VALUE	veref
	)			[static]

Ruby function: Psi::Task.eref=.

Ruby interface to chkpt_wt_ref. Writes the reference energy to checkpoint.

Parameters:

	self	Ruby object calling this function.
	veref	New reference energy as a Ruby object.

VALUE psi::psirb::Task::rb_chkpt_ecorr_get

(

VALUE

self

)

[static]

Ruby function: Psi::Task.ecorr.

Ruby interface to chkpt_rd_ecorr. Read the correlation energy from checkpoint.

Parameters:

self

Ruby object calling this function.

Returns:

Correlation energy as a Ruby object.

VALUE psi::psirb::Task::rb_chkpt_ecorr_set	(	VALUE	self,
		VALUE	vecorr
	)			[static]

Ruby function: Psi::Task.ecorr=.

Ruby interface to chkpt_wt_ecorr. Writes the new correlation energy to checkpoint.

Parameters:

	self	Ruby object calling this function.
	vecorr	New correlation energy as a Ruby object.

VALUE psi::psirb::Task::rb_chkpt_enuc_get

(

VALUE

self

)

[static]

Ruby function: Psi::Task.enuc.

Ruby interface to chkpt_rd_enuc. Read the nuclear repulsion energy to checkpoint.

Parameters:

self

Ruby object calling this function.

Returns:

Nuclear repulsion energy as a Ruby object.

VALUE psi::psirb::Task::rb_chkpt_enuc_set	(	VALUE	self,
		VALUE	venuc
	)			[static]

Ruby function: Psi::Chkpt:enuc=.

Ruby interface to chkpt_wt_enuc. Writes the nuclear repulsion energy to checkpoint.

Parameters:

	self	Ruby object calling this function.
	venuc	New nuclear repulsion energy as a Ruby object.

VALUE psi::psirb::Task::rb_chkpt_efzc_get

(

VALUE

self

)

[static]

Ruby function: Psi::Task.efzc.

Ruby interface to chkpt_rd_efzc. Reads the frozen core energy from checkpoint.

Parameters:

self

Ruby object that is calling this function.

Returns:

Frozen core energy in a Ruby object.

VALUE psi::psirb::Task::rb_chkpt_efzc_set	(	VALUE	self,
		VALUE	vefzc
	)			[static]

Ruby function: Psi::Task.efzc=.

Ruby interface to chkpt_wt_efzc. Writes the frozen core energy to checkpoint.

Parameters:

	self	Ruby object that is calling this function.
	vefzc	New frozen core energy.

VALUE psi::psirb::Task::rb_chkpt_etot_get

(

VALUE

self

)

[static]

Ruby function: Psi::Task.etot.

Ruby interface to chkpt_rd_etot. Reads the total energy from checkpoint file.

Parameters:

self

Ruby object that is calling this function.

Returns:

Total energy in a Ruby object.

VALUE psi::psirb::Task::rb_chkpt_etot_set	(	VALUE	self,
		VALUE	vetot
	)			[static]

Ruby function: Psi::Task.etot=.

Ruby interface to chkpt_wt_etot. Write the new total energy to checkpoint file.

Parameters:

	self	Ruby object that is calling this function.
	vetot	New total energy.

VALUE psi::psirb::Task::rb_chkpt_disp_get

(

VALUE

self

)

[static]

Ruby function: Psi::Task.disp.

Ruby interface to chkpt_rd_disp. Reads the current geometry displacement number.

Parameters:

self

Ruby object that is calling this function.

Returns:

Current displacement number.

VALUE psi::psirb::Task::rb_chkpt_disp_set	(	VALUE	self,
		VALUE	ndisp
	)			[static]

Ruby function: Psi::Task.disp=.

Ruby interface to chkpt_wt_disp. Writes out the current geometry displacement number.

Parameters:

	self	Ruby object that is calling this function.
	ndisp	New displacement number.

VALUE psi::psirb::Task::rb_chkpt_eccsd_get

(

VALUE

self

)

[static]

Ruby function: Psi::Task.eccsd.

Returns the CCSD contribution to the total energy.

Parameters:

self

The Ruby object that is calling this function.

Returns:

CCSD energy contribution as a Ruby object.

VALUE psi::psirb::Task::rb_chkpt_e_t_get

(

VALUE

self

)

[static]

Ruby function: Psi::Task.e_t.

Returns the (T) contribution to the total energy.

Parameters:

self

The Ruby object that is calling this function.

Returns:

(T) energy contribution as a Ruby object.

VALUE psi::psirb::Task::rb_chkpt_emp2_get

(

VALUE

self

)

[static]

Ruby function: Psi::Task.emp2.

Returns the MP2 contribution to the total energy.

Parameters:

self

The Ruby object that is calling this function.

Returns:

MP2 energy contribution as a Ruby object.

VALUE psi::psirb::Task::rb_chkpt_eom_state_energies_get

(

VALUE

self

)

[static]

Ruby function: Psi::Task.eom_states_energy.

Returns an array containing the EOM energies for the requested states.

Parameters:

self

The Ruby object that is calling this function.

Returns:

An array containing the energies.

VALUE psi::psirb::Task::rb_chkpt_num_irreps_get

(

VALUE

self

)

[static]

Ruby function: Psi::Task.num_irreps.

Ruby interface to chkpt_rd_nirreps.

VALUE psi::psirb::Task::rb_chkpt_clsdpi_set	(	VALUE	self,
		VALUE	arr
	)			[static]

Ruby function: Psi::Task.clsdpi=(array).

Saves the clsdpi array to checkpoint

VALUE psi::psirb::Task::rb_chkpt_clsdpi_get

(

VALUE

self

)

[static]

Ruby function: Psi::Task.clsdpi.

Reads in the clsdpi array from checkpoint

VALUE psi::psirb::Task::rb_chkpt_frzcpi_set	(	VALUE	self,
		VALUE	arr
	)			[static]

Ruby function: Psi::Task.frzcpi=(array).

Saves the frzcpi array to checkpoint

VALUE psi::psirb::Task::rb_chkpt_frzcpi_get

(

VALUE

self

)

[static]

Ruby function: Psi::Task.frzcpi.

Reads in the frzcpi array from checkpoint

VALUE psi::psirb::Task::rb_chkpt_frzvpi_set	(	VALUE	self,
		VALUE	arr
	)			[static]

Ruby function: Psi::Task.frzvpi=(array).

Saves the frzvpi array to checkpoint

VALUE psi::psirb::Task::rb_chkpt_frzvpi_get

(

VALUE

self

)

[static]

Ruby function: Psi::Task.frzcpi.

Reads in the frzcpi array from checkpoint

---

The documentation for this class was generated from the following files:

• psirb.h
• task.cc