The MolcasPT2R12 class is a interface between Molcas and MPQC to perform CASPT2F12 calculations. More...

#include <chemistry/qc/mbptr12/molcas_pt2r12.h>

Inheritance diagram for sc::MolcasPT2R12:

Public Member Functions
	MolcasPT2R12 (const Ref< KeyVal > &kv)
	The KeyVal constructor reads the following keywords: More...

void	compute ()
	Recompute at least the results that have compute true and are not already computed. More...

void	initialize ()
	initialize values needed for ExternPT2R12

void	run_molcas ()

void	read_energy ()
	read molcas log file and get the energy needed

void	convert_c1_symmetry ()
	convert input to c1 symmetry when the symmetry from MPQC is different than original symmetry

void	restore_molcas_input ()
	restore the original input file after change of symmetry

void	purge ()
	purge

void	obsolete ()
	obsolete

int	value_implemented () const
	set value implemented

void	print (std::ostream &os=ExEnv::out0()) const
	print function

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

	MolecularEnergy (const Ref< KeyVal > &)
	The KeyVal constructor. More...

	MolecularEnergy (StateIn &)

void	save_data_state (StateOut &)
	Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. More...

void	set_checkpoint ()
	Set up checkpointing.

void	set_checkpoint_file (const char *)

void	set_checkpoint_freq (int freq)

bool	if_to_checkpoint () const
	Check if need to checkpoint.

const char *	checkpoint_file () const

int	checkpoint_freq () const

MolecularEnergy &	operator= (const MolecularEnergy &)

virtual double	energy ()
	A wrapper around value();.

virtual Ref< Molecule >	molecule () const

virtual RefSCDimension	moldim () const

void	guess_hessian (RefSymmSCMatrix &)
	Compute a quick, approximate hessian.

RefSymmSCMatrix	inverse_hessian (RefSymmSCMatrix &)

int	gradient_implemented () const
	Reports whether gradient is implemented either analytically or using MolecularGradient object. More...

int	hessian_implemented () const
	Reports whether hessian is implemented either analytically or using MolecularHessian object. More...

void	set_desired_gradient_accuracy (double acc)
	These functions overload their Function counterparts. More...

void	set_desired_hessian_accuracy (double acc)

void	set_molhess (const Ref< MolecularHessian > &molhess)
	Use this function to provide MolecularHessian object that will be used to compute hessian. More...

const Ref< MolecularHessian > &	molhess () const

RefSymmSCMatrix	hessian ()
	Will throw if hessian_implemented() returns 0.

void	set_molgrad (const Ref< MolecularGradient > &molgrad)
	Use this function to provide MolecularGradient object that will be used to compute gradient. More...

const Ref< MolecularGradient > &	molgrad () const

RefSCVector	gradient ()
	Will throw if gradient_implemented() returns 0.

void	set_x (const RefSCVector &)
	Set and retrieve the coordinate values.

RefSCVector	get_cartesian_x ()
	Return the cartesian coordinates.

RefSCVector	get_cartesian_gradient ()
	Return the cartesian gradient.

RefSymmSCMatrix	get_cartesian_hessian ()
	Return the cartesian hessian.

Ref< MolecularCoor >	molecularcoor ()

virtual void	symmetry_changed ()
	Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.

Ref< NonlinearTransform >	change_coordinates ()
	An optimizer can call change coordinates periodically to give the function an opportunity to change its coordinate system. More...

const RefSCVector &	electric_field () const
	returns the electric field vector

void	print_natom_3 (const RefSCVector &, const char *t=0, std::ostream &o=ExEnv::out0()) const
	Nicely print n x 3 data that are stored in a vector.

void	print_natom_3 (double *, const char t=0, std::ostream &o=ExEnv::out0()) const

void	print_natom_3 (double , const char t=0, std::ostream &o=ExEnv::out0()) const

Public Member Functions inherited from sc::Function
int	gradient_needed () const

int	do_gradient (int)

virtual double	actual_gradient_accuracy () const

virtual double	desired_gradient_accuracy () const

AccResultRefSCVector &	gradient_result ()

int	hessian_needed () const

int	do_hessian (int)

virtual double	actual_hessian_accuracy () const

virtual double	desired_hessian_accuracy () const

AccResultRefSymmSCMatrix &	hessian_result ()

virtual bool	desired_value_accuracy_set_to_default () const

virtual bool	desired_gradient_accuracy_set_to_default () const

virtual bool	desired_hessian_accuracy_set_to_default () const

RefSCVector	get_x () const

const RefSCVector &	get_x_no_copy () const

void	print_desired_accuracy (std::ostream &=ExEnv::out0()) const
	similar to print(), but only prins desired accuracies

virtual bool	throw_if_tolerance_exceeded () const
	Overridden Compute member.

	Function ()

	Function (StateIn &)

	Function (const Function &)

	Function (const Ref< KeyVal > &, double funcacc=DBL_EPSILON, double gradacc=DBL_EPSILON, double hessacc=DBL_EPSILON)
	The keyval constructor reads the following keywords: More...

virtual	~Function ()

Function &	operator= (const Function &)

Ref< SCMatrixKit >	matrixkit () const
	Return the SCMatrixKit used to construct vectors and matrices.

RefSCDimension	dimension () const
	Return the SCDimension of the problem.

virtual double	value ()
	Return the value of the function.

int	value_needed () const
	Returns nonzero if the current value is not up-to-date.

int	do_value (int)
	If passed a nonzero number, compute the value the next time compute() is called. More...

AccResultdouble &	value_result ()

virtual void	set_desired_value_accuracy (double)
	Set the accuracy to which the value is to be computed.

virtual double	actual_value_accuracy () const
	Return the accuracy with which the value has been computed.

virtual double	desired_value_accuracy () const
	Return the accuracy with which the value is to be computed.

Public Member Functions inherited from sc::SavableState
SavableState &	operator= (const SavableState &)

void	save_state (StateOut &)
	Save the state of the object as specified by the StateOut object. More...

void	save_object_state (StateOut &)
	This can be used for saving state when the exact type of the object is known for both the save and the restore. More...

virtual void	save_vbase_state (StateOut &)
	Save the virtual bases for the object. More...

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...

Additional Inherited Members
Static Public Member Functions inherited from sc::SavableState
static void	save_state (SavableState *s, StateOut &)

static SavableState *	restore_state (StateIn &si)
	Restores objects saved with save_state. More...

static SavableState *	key_restore_state (StateIn &si, const char *keyword)
	Like restore_state, but keyword is used to override values while restoring.

static SavableState *	dir_restore_state (StateIn &si, const char objectname, const char keyword=0)

Protected Member Functions inherited from sc::MolecularEnergy
void	failure (const char *)

virtual void	set_energy (double)
	This is just a wrapper around set_value().

virtual void	set_gradient (RefSCVector &)
	These are passed gradients and hessian in cartesian coordinates. More...

virtual void	set_hessian (RefSymmSCMatrix &)

void	x_to_molecule ()

void	molecule_to_x ()

virtual bool	nonzero_efield_supported () const
	overload this in classes that support computations in nonzero electric field the default is to not support external electric fields.

virtual bool	analytic_gradient_implemented () const
	must overload this in a derived class if analytic gradient can be computed More...

virtual bool	analytic_hessian_implemented () const
	must overload this in a derived class if analytic hessian can be computed More...

Protected Member Functions inherited from sc::Function
virtual void	set_value (double)

virtual void	set_matrixkit (const Ref< SCMatrixKit > &)
	Set the SCMatrixKit that should be used to construct the requisite vectors and matrices.

virtual void	set_dimension (const RefSCDimension &)

virtual void	set_actual_value_accuracy (double)

virtual void	set_actual_gradient_accuracy (double)

virtual void	set_actual_hessian_accuracy (double)

RefSCVector &	get_x_reference ()
	Get read/write access to the coordinates for modification.

void	do_change_coordinates (const Ref< NonlinearTransform > &)
	Change the coordinate system and apply the given transform to intermediates matrices and vectors.

Protected Member Functions inherited from sc::SavableState
	SavableState (const SavableState &)

	SavableState (StateIn &)
	Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above. More...

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

RefCount &	operator= (const RefCount &)

Protected Attributes inherited from sc::MolecularEnergy
Ref< PointGroup >	initial_pg_

int	print_molecule_when_changed_

Protected Attributes inherited from sc::Function
Ref< SCMatrixKit >	matrixkit_
	Used to construct new matrices.

RefSCVector	x_
	The variables.

RefSCDimension	dim_
	The dimension of x_.

AccResultdouble	value_
	The value of the function at x_.

AccResultRefSCVector	gradient_
	The gradient at x_.

AccResultRefSymmSCMatrix	hessian_
	The hessian at x_.

bool	desired_value_accuracy_set_to_default_

bool	desired_gradient_accuracy_set_to_default_

bool	desired_hessian_accuracy_set_to_default_

bool	throw_if_tolerance_exceeded_

Detailed Description

The MolcasPT2R12 class is a interface between Molcas and MPQC to perform CASPT2F12 calculations.

The Molcas program should provide prefix.pt2r12.dat and prefix.pt2r12.rdm2.dat files for input to MPQC. Those two inputfiles are used to create the object ExternPT2R12 in MolcasPT2R12. Here is an example of Molcas input file. It should perform a CASPT2 calculation. Please put the option and value in one single line

  *-------------------------------------------------------------------------------
    Molecule: HF
    Basis: cc-pVDZ-F12
    Symmetry:
  *-------------------------------------------------------------------------------

  &GATEWAY
    coord=prefix.xyz
    basis=cc-pVDZ-F12
    SYMMetry=C1
    NOMOVE
  *-------------------------------------------------------------------------------
  &SEWARD
  *-------------------------------------------------------------------------------
  &SCF &END
  End of input
  *-------------------------------------------------------------------------------
  &RASSCF &END
    nActEl= 6 0 0
    Symmetry= 1
    Spin= 1
    Inactive= 2 0 0 0
    Ras2= 2 1 0 1
    LumOrb
  End of input
  *-------------------------------------------------------------------------------
  &CASPT2 &End
    Convergence = 1.0D-8
  End of Input
  *-------------------------------------------------------------------------------

the must have option in the input file is

  &GATEWAY
    coord=
    basis=
    SYMMetry=  // can use symmetry here
    NOMOVE  // only use MPQC to handle geometry
  &SEWARD
  &SCF
  &RASSCF
    nActEl=
    Inactive=
    Ras2=
  &CASPT2

Constructor & Destructor Documentation

◆ MolcasPT2R12()

sc::MolcasPT2R12::MolcasPT2R12 ( const Ref< KeyVal > & kv )

The KeyVal constructor reads the following keywords:

the KeyVal keywords needed for MolcasPT2R12 class

Keyword	Type	Default	Description
`prefix`	string	none	mandatory filename prefix, will look for files: prefix.pt2r12.dat and prefix.pt2r12.rdm2.dat
`molcas`	string	molcas	molcas program name, the default is molcas
`molcas_input`	string	none	molcas input file, it should perform CASPT2 calculation and provide prefix.pt2r12.dat and prefix.pt2r12.rdm2.dat files after molcas calculation
`molcas_options`	string	-f	molcas command line options, default is -f, which will create prefix.log file
`xyz_file`	string	none	geometry xyz file, should not define geometry inside Molcas or MPQC input file because Molcas and MPQC will rely on the same geometry xyz file.
`obs`	string	none	name for the orbital basis set; optional, if given will be used to set the defaults for cabs, dfbs, and f12exp
`cabs`	string	based on obs	specifies the name of the RI basis from which CABS will be constructed. If not given it will use obs to choose the default.
`cabs_contraction`	string	true	if use contracted cabs basis sets
`dfbs`	string	based on obs	name for DFBS; default: no density fitting; use "none" to override the default for the obs
`f12exp`	string	based on obs	specifies the exponent of the Slater geminal, default constructed based on obs, if not, the default is 1.0
`r12`	string	true	if compute [2]_R12 correction

The following keywords are MPQC_NEW_FEATHRES only, which include keywords for [2]_S calculation:

Keyword	Type	Default	Description
`cabs_singles`	string	true	if compute [2]_S correction
`singles_basis`	string	none	if use a different CABS basis for [2]_S calculation, the default is to use the same CABS basis sets as [2]_R12
`partitionH`	string	fock	the way to How to partition Hamiltonian in [2]_S: fock, dyall_1, dyall_2; default: fock"

Member Function Documentation

◆ compute()

void sc::MolcasPT2R12::compute ( )

virtual

Recompute at least the results that have compute true and are not already computed.

This should only be called by Result's members.

Implements sc::Compute.

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

src/lib/chemistry/qc/mbptr12/molcas_pt2r12.h

Public Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ MolcasPT2R12()

Member Function Documentation

◆ compute()