PsiExEnv specifies a Psi execution environment. More...

#include <chemistry/qc/psi/psiexenv.h>

Inheritance diagram for sc::PsiExEnv:

Public Member Functions
	PsiExEnv (const Ref< KeyVal > &)
	A KeyVal constructor is used to generate a PsiExEnv object from the input. More...

Ref< PsiInput >	psi_input () const
	Returns the PsiInput object which PsiExEnv uses.

Ref< PsiFile11 >	psi_file11 () const
	Returns the PsiFile11 object which PsiExEnv uses.

Ref< PsiInput >	get_psi_input ()
	Creates the PsiInput object which PsiExEnv uses.

Ref< PsiFile11 >	get_psi_file11 ()
	Creates the PsiFile11 object which PsiExEnv uses.

void	run_psi (bool skip_input=false)
	Executes Psi input+driver. More...

void	run_psi_module (const char *module, const std::vector< std::string > &args=std::vector< std::string >())
	Executes a Psi module using a system call. Throws if psi fails.

void	run_psiclean (bool fullclean=true)
	cleans Psi scratch files using the same approach as psiclean. More...

const std::string &	get_cwd () const
	Returns current working directory.

const std::string &	get_fileprefix () const
	Returns the Psi file prefix.

int	get_nscratch () const
	Returns the number of scratch locations.

const std::string &	get_scratch (int i) const
	Returns the ith scratch location.

psi::PSIO &	psio ()
	Returns an instance of psi::PSIO.

psi::Chkpt &	chkpt ()
	Returns an instance of psi::Chkpt.

void	print (std::ostream &o=ExEnv::out0()) const
	Print the object.

void	keep_output ()
	this will cause psi driver to keep the output next time it's run. Must be called every time to prevent the output file from truncation

Public Member Functions inherited from sc::DescribedClass
	DescribedClass (const DescribedClass &)

DescribedClass &	operator= (const DescribedClass &)

ClassDesc *	class_desc () const MPQC__NOEXCEPT
	This returns the unique pointer to the ClassDesc corresponding to the given type_info object. More...

const char *	class_name () const
	Return the name of the object's exact type.

int	class_version () const
	Return the version of the class.

Ref< DescribedClass >	ref ()
	Return this object wrapped up in a Ref smart pointer. More...

Public Member Functions inherited from sc::RefCount
size_t	identifier () const
	Return the unique identifier for this object that can be compared for different objects of different types. More...

int	lock_ptr () const
	Lock this object.

int	unlock_ptr () const
	Unlock this object.

void	use_locks (bool inVal)
	start and stop using locks on this object

refcount_t	nreference () const
	Return the reference count.

refcount_t	reference ()
	Increment the reference count and return the new count.

refcount_t	dereference ()
	Decrement the reference count and return the new count.

int	managed () const

void	unmanage ()
	Turn off the reference counting mechanism for this object. More...

Static Public Member Functions
static const Ref< PsiExEnv > &	get_default_instance ()

Additional Inherited Members
Protected Member Functions inherited from sc::RefCount
	RefCount (const RefCount &)

RefCount &	operator= (const RefCount &)

Detailed Description

PsiExEnv specifies a Psi execution environment.

Constructor & Destructor Documentation

◆ PsiExEnv()

sc::PsiExEnv::PsiExEnv ( const Ref< KeyVal > & )

A KeyVal constructor is used to generate a PsiExEnv object from the input.

The full list of keywords that are accepted is below.

Keyword	Type	Default	Description
`cwd`	string	.	the current working directory (small Psi files will be written here)
`fileprefix`	string	filename.psi<td>the name prefix used for scratch files produced by Psi
`stdout`	string	fileprefix.stdout<td>the file to which Psi standard output will be written
`stderr`	string	fileprefix.stderr<td>the file to which Psi standard error will be written
`scratch`	array of strings	[ <ConsumableResources::disk_location()> ]	the location to which large scratch files will be written

In addition, the location of Psi executables can be overridden by setting environmental variable PSIBIN to the desired value. By default, Psi executables in the location specified with the –with-psi configure script option will be used.

Member Function Documentation

◆ run_psi()

void sc::PsiExEnv::run_psi ( bool skip_input = false )

Executes Psi input+driver.

Parameters

skip_input whether to skip running "input" module. The default is false.

See also: PsiExEnv::run_psi_module()

◆ run_psiclean()

void sc::PsiExEnv::run_psiclean ( bool fullclean = true )

cleans Psi scratch files using the same approach as psiclean.

Parameters

fullclean if set to true, clean out all files including the checkpoint file

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

src/lib/chemistry/qc/psi/psiexenv.h

Public Member Functions