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sc::GaussianBasisSet(3)		     MPQC	       sc::GaussianBasisSet(3)

NAME
       sc::GaussianBasisSet - The GaussianBasisSet class is used describe a
       basis set composed of atomic gaussian orbitals.

SYNOPSIS
       #include	<gaussbas.h>

       Inherits	sc::SavableState.

   Classes
       class ValueData
	   This	holds scratch data needed to compute basis function values.

   Public Types
       enum UnitType { Unit }
	   This	can be given to	a CTOR to construct a unit basis function.

   Public Member Functions
       GaussianBasisSet	(const Ref< KeyVal > &)
	   The KeyVal constructor.
       GaussianBasisSet	(UnitType)
	   This	can be given GaussianBasisSet::Unit to construct a basis set
	   with	a single basis function	that is	one everywhere.
       GaussianBasisSet	(StateIn &)
       Ref< GaussianBasisSet > operator+ (const	Ref< GaussianBasisSet >	&B)
	   Returns a GaussianBasisSet object that consists of the basis
	   functions for each atom in this followed by the basis functions in
	   B for the corresponding atom.
       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.
       const char * name () const
	   Return the name of the basis	set (is	nonnull	only if	keyword	'name'
	   was provided)
       const char * label () const
	   Return the label of the basis set.
       Ref< Molecule > molecule	() const
	   Return the Molecule object.
       Ref< SCMatrixKit	> matrixkit ()
	   Returns the SCMatrixKit that	is to be used for AO bases.
       Ref< SCMatrixKit	> so_matrixkit ()
	   Returns the SCMatrixKit that	is to be used for SO bases.
       RefSCDimension basisdim ()
	   Returns the SCDimension object for the dimension.
       int ncenter () const
	   Return the number of	centers.
       int nshell () const
	   Return the number of	shells.
       int nshell_on_center (int icenter) const
	   Return the number of	shells on the given center.
       int shell_on_center (int	icenter, int shell) const
	   Return an overall shell number, given a center and the shell	number
	   on that center.
       int shell_to_center (int	ishell)	const
	   Return the center on	which the given	shell is located.
       int shell_to_primitive (int ishell) const
	   Return the overall index of the first primitive from	the given
	   shell.
       int nbasis () const
	   Return the number of	basis functions.
       int nbasis_on_center (int icenter) const
	   Return the number of	basis functions	on the given center.
       int nprimitive () const
	   Return the number of	primitive Gaussians.
       int has_pure () const
	   Return true if basis	contains solid harmonics Gaussians.
       int max_nfunction_in_shell () const
	   Return the maximum number of	functions that any shell has.
       int max_ncartesian_in_shell (int	aminc=0) const
	   Return the maximum number of	Cartesian functions that any shell
	   has.
       int max_nprimitive_in_shell () const
	   Return the maximum number of	primitive Gaussian that	any shell has.
       int max_angular_momentum	() const
	   Return the highest angular momentum in any shell.
       int max_ncontraction () const
	   Return the maximum number of	Gaussians in a contraction in any
	   shell.
       int max_am_for_contraction (int con) const
	   Return the maximum angular momentum found in	the given contraction
	   number for any shell.
       int max_cartesian () const
	   Return the maximum number of	Cartesian functions in any shell.
       int shell_to_function (int i) const
	   Return the number of	the first function in the given	shell.
       int function_to_shell (int i) const
	   Return the shell to which the given function	belongs.
       const GaussianShell & operator()	(int i)	const
	   Return a reference to GaussianShell number i.
       GaussianShell & operator() (int i)
	   Return a reference to GaussianShell number i.
       const GaussianShell & operator[]	(int i)	const
	   Return a reference to GaussianShell number i.
       GaussianShell & operator[] (int i)
	   Return a reference to GaussianShell number i.
       const GaussianShell & shell (int	i) const
	   Return a reference to GaussianShell number i.
       GaussianShell & shell (int i)
	   Return a reference to GaussianShell number i.
       const GaussianShell & operator()	(int icenter, int ishell) const
	   Return a reference to GaussianShell number ishell on	center
	   icenter.
       GaussianShell & operator() (int icenter,	int ishell)
	   Return a reference to GaussianShell number ishell on	center
	   icenter.
       const GaussianShell & shell (int	i, int j) const
	   Return a reference to GaussianShell number j	on center i.
       GaussianShell & shell (int i, int j)
	   Return a reference to GaussianShell number j	on center i.
       double r	(int icenter, int xyz) const
	   The location	of center icenter.
       int values (const SCVector3 &r, ValueData *, double *basis_values)
	   const
	   Compute the values for this basis set at position r.
       int grad_values (const SCVector3	&r, ValueData *, double	*g_values,
	   double *basis_values=0) const
	   Like	values(...), but computes gradients of the basis function
	   values, too.
       int hessian_values (const SCVector3 &r, ValueData *, double *h_values,
	   double *g_values=0, double *basis_values=0) const
	   Like	values(...), but computes first	and second derivatives of the
	   basis function values, too.
       int shell_values	(const SCVector3 &r, int sh, ValueData *, double
	   *basis_values) const
	   Compute the values for the given shell functions at position	r.
       int grad_shell_values (const SCVector3 &r, int sh, ValueData *, double
	   *g_values, double *basis_values=0) const
	   Like	values(...), but computes gradients of the shell function
	   values, too.
       int hessian_shell_values	(const SCVector3 &r, int sh, ValueData *,
	   double *h_values, double *g_values=0, double	*basis_values=0) const
	   Like	values(...), but computes first	and second derivatives of the
	   shell function values, too.
       int equiv (const	Ref< GaussianBasisSet >	&b)
	   Returns true	if this	and the	argument are equivalent.
       void print_brief	(std::ostream &=ExEnv::out0()) const
	   Print a brief description of	the basis set.
       void print (std::ostream	&=ExEnv::out0()) const
	   Print a detailed description	of the basis set.

   Protected Member Functions
       GaussianBasisSet	(const GaussianBasisSet	&)
       virtual void set_matrixkit (const Ref< SCMatrixKit > &)

   Additional Inherited	Members
Detailed Description
       The GaussianBasisSet class is used describe a basis set composed	of
       atomic gaussian orbitals.

       Inputs for common basis sets are	included in the	MPQC distribution.
       They have been obtained from the	EMSL Basis Set Database	and translated
       into the	MPQC format. The citation for this database is below. The
       technical citation for each basis set is	listed in the individual basis
       set data	files, in MPQC's lib/basis directory.

       Following is a table with available basis sets listing the supported
       elements	for each basis and the number of basis functions for H,	$n_0$,
       first row, $n_1$, and second row, $n_2$,	atoms. Basis sets with non-
       alpha-numerical characters in their name	must be	given in quotes.

       Basis SetElements$n_0$$n_1$$n_2$	STO-2GH-Ca159 STO-3GH-Kr159 STO-3G*H-
       Ar1514 STO-6GH-Kr159 MINI (Huzinaga)H-Ca159 MINI	(Scaled)H-Ca159	MIDI
       (Huzinaga)H-Na, Al-K2913	DZ (Dunning)H, Li, B-Ne, Al-Cl21018 DZP
       (Dunning)H, Li, B-Ne, Al-Cl51624	DZP + Diffuse (Dunning)H, B-
       Ne6193-21GH-Kr2913 3-21G*H-Ar2919 3-21++GH-Ar31317 3-21++G*H-Ar31323
       4-31GH-Ne, P-Cl2913 6-31GH-Zn2913 6-31G*H-Zn21519 6-31G**H-Zn51519
       6-31+G*H-Ar21923	6-31++GH-Ca31317 6-31++G*H-Ar31923 6-31++G**H-Ar61923
       6-311GH-Ca, Ga-Kr31321 6-311G*H-Ca, Ga-Kr31826 6-311G**H-Ca, Ga-Kr61826
       6-311G(2df,2pd)H-Ne, K, Ca14306-311++G**H-Ne7226-311++G(2d,2p)H-
       Ca102735	6-311++G(3df,3pd)H-Ar183947 cc-pVDZH-Ar, Ca, Ga-Kr51418	cc-
       pVTZH-Ar, Ca, Ga-Kr143034 cc-pVQZH-Ar, Ca, Ga-Kr305559 cc-pV5ZH-Ar, Ca,
       Ga-Kr559195 cc-pV6ZH, He, B-Ne, Al-Ar91140144 aug-cc-pVDZH, He, B-Ne,
       Al-Ar, Ga-Kr92327 aug-cc-pVTZH, He, B-Ne, Al-Ar,	Ga-Kr234650 aug-cc-
       pVQZH, He, B-Ne,	Al-Ar, Ga-Kr468084 aug-cc-pV5ZH, He, B-Ne, Al-Ar, Ga-
       Kr80127131 aug-cc-pV6ZH,	He, B-Ne, Al-Ar127189193 cc-pCVDZLi, B-Ar1827
       cc-pCVTZLi, B-Ar4359 cc-pCVQZLi,	B-Ar84109 cc-pCV5ZB-Ne145aug-cc-
       pCVDZB-F, Al-Ar2736 aug-cc-pCVTZB-Ne, Al-Ar5975 aug-cc-pCVQZB-Ne, Al-
       Ar109134	aug-cc-pCV5ZB-F181NASA Ames ANOH, B-Ne,	Al, P, Ti, Fe,
       Ni305559	pc-0H, C-F, Si-Cl2913 pc-1H, C-F, Si-Cl51418 pc-2H, C-F, Si-
       Cl143034	pc-3H, C-F, Si-Cl346464	pc-4H, C-F, Si-Cl63109105 pc-0-augH,
       C-F, Si-Cl31317 pc-1-augH, C-F, Si-Cl92327 pc-2-augH, C-F, Si-Cl234650
       pc-3-augH, C-F, Si-Cl508989 pc-4-augH, C-F, Si-Cl88145141

       All basis sets except for the pc-n and pc-n-aug basis sets were
       obtained	from the Extensible Computational Chemistry Environment	Basis
       Set Database, Version 12/03/03, as developed and	distributed by the
       Molecular Science Computing Facility, Environmental and Molecular
       Sciences	Laboratory which is part of the	Pacific	Northwest Laboratory,
       P.O. Box	999, Richland, Washington 99352, USA, and funded by the	U.S.
       Department of Energy. The Pacific Northwest Laboratory is a multi-
       program laboratory operated by Battelle Memorial	Institute for the U.S.
       Department of Energy under contract DE-AC06-76RLO 1830. Contact David
       Feller or Karen Schuchardt for further information.

       The pc-n	and pc-n-aug basis sets	are the	polarization consistent	basis
       sets of Frank Jensen. See J. Chem. Phys.	115 (2001) 9113; J. Chem.
       Phys. 116 (2002)	7372; J. Chem. Phys. 117 (2002)	9234; and J. Chem.
       Phys. 121 (2004)	3463.

Constructor & Destructor Documentation
   sc::GaussianBasisSet::GaussianBasisSet (const Ref< KeyVal > &)
       The KeyVal constructor.

       molecule
	   The gives a Molecule	object.	The is no default.

       puream
	   If this boolean parameter is	true then 5D, 7F, etc. will be used.
	   Otherwise all cartesian functions will be used. The default depends
	   on the particular basis set.

       name
	   This	is a string giving the name of the basis set. The above	table
	   of basis sets gives some of the recognized basis set	names. It may
	   be necessary	to put the name	in double quotes. There	is no default.

       basis
	   This	is a vector of basis set names that can	give a different basis
	   set to each atom in the molecule. If	the element vector is given,
	   then	it gives different basis sets to different elements. The
	   default is to give every atom the basis set specified in name.

       element
	   This	is a vector of elements. If it is given	then it	must have the
	   same	number of entries as the basis vector.

       basisdir
	   A string giving a directory where basis set data files are to be
	   sought. See the text	below for a complete description of what
	   directories are consulted.

       basisfiles
	   Each	keyword	in this	vector of files	is appended to the directory
	   specified with basisdir and basis set data is read from them.

       matrixkit
	   Specifies a SCMatrixKit object. It is usually not necessary to give
	   this	keyword, as the	default	action should get the correct
	   SCMatrixKit.

       Several files in	various	directories are	checked	for basis set data.
       First, basis sets can be	given by the user in the basis section at the
       top level of the	main input file. Next, if a path is given with the
       basisdir	keyword, then all of the files given with the basisfiles
       keyword are read	in after appending their names to the value of
       basisdir. Basis sets can	be given in these files	in the basis section
       at the top level	as well. If the	named basis set	still cannot be	found,
       then GaussianBasisSet will try convert the basis	set name to a file
       name and	check first in the directory given by basisdir.	Next it	checks
       for the environment variable SCLIBDIR. If it is set it will look	for
       the basis file in $SCLIBDIR/basis. Otherwise it will look in the	source
       code distribution in the	directory SC/lib/basis.	If the executable has
       changed machines	or the source code has be moved, then it may be
       necessary to copy the library files to your machine and set the
       SCLIBDIR	environmental variable.

       The basis set itself is also given in the ParsedKeyVal format. There
       are two recognized formats for basis sets:

       array of	shells
	   One must specify the	keyword	:basis:	followed by the	lowercase
	   atomic name followed	by : followed by the basis set name (which may
	   need	to be placed inside double quotes). The	value for the keyword
	   is an array of shells. Each shell reads the following keywords:

       type
	   This	is a vector that describes each	component of this shell. For
	   each	element	the following two keywords are read:

       am  The angular momentum	of the component. This can be given as the
	   letter designation, s, p, d,	etc. There is no default.

       puream
	   If this boolean parameter is	true then 5D, 7F, etc. shells are
	   used. The default is	false. This parameter can be overridden	in the
	   GaussianBasisSet specification.

       exp
	   This	is a vector giving the exponents of the	primitive Gaussian
	   functions.

       coef
	   This	is a matrix giving the coeffients of the primitive Gaussian
	   functions. The first	index gives the	component number of the	shell
	   and the second gives	the primitive number.

	   An example might be easier to understand. This is a basis set
	   specificition for STO-2G carbon:

       basis: (
	carbon:	'STO-2G': [
	 (type:	[(am = s)]
	  {	 exp	  coef:0 } = {
	     27.38503303 0.43012850
	      4.87452205 0.67891353
	  })
	 (type:	[(am = p) (am =	s)]
	  {	exp	 coef:1	    coef:0 } = {
	      1.13674819 0.04947177 0.51154071
	      0.28830936 0.96378241 0.61281990
	  })
	]
       )

       basis set of even-tempered primitive Gaussians
	   Such	basis set format is given as a group of	keywords. The name of
	   the group is	:basis:	followed by the	lowercase atomic name followed
	   by :	followed by the	basis set name (which may need to be placed
	   inside double quotes). The group of keywords	must contain vectors
	   am and nprim, which specify the angular momentum and	the number of
	   shells in each block	of even-tempered primitives. In	addition, one
	   must	provide	any two	of the following vectors:

       first_exp
	   The exponent	of the 'tightest' primitive Gaussian in	the block.

       last_exp
	   The exponent	of the most 'diffuse' primitive	Gaussian in the	block.

       exp_ratio
	   The ratio of	exponents of consecutive primitive Gaussians in	the
	   block.

	   Note	that the dimensions of each vector must	be the same.

       Here's an example of a basis set	composed of 2 blocks of	even-tempered
       s-functions and 1 block of even-tempered	p-functions.

       basis: (
	neon: '20s5s13p':(

	  am = [ 0 0 1 ]
	  nprim	= [ 20 5 13 ]
	  first_exp = [	1000.0 0.1  70.0 ]
	  last_exp =  [	   1.0 0.01  0.1 ]

	)
       )

   sc::GaussianBasisSet::GaussianBasisSet (UnitType)
       This can	be given GaussianBasisSet::Unit	to construct a basis set with
       a single	basis function that is one everywhere. This can	be used	with
       integral	evaluators to compute certain classes of integrals, with
       limitations.

Member Function	Documentation
   int sc::GaussianBasisSet::grad_shell_values (const SCVector3	& r, int sh,
       ValueData *, double * g_values, double *	basis_values = 0) const
       Like values(...), but computes gradients	of the shell function values,
       too. See	the other grad_values(...) members for more information.

   int sc::GaussianBasisSet::grad_values (const	SCVector3 & r, ValueData *,
       double *	g_values, double * basis_values	= 0) const
       Like values(...), but computes gradients	of the basis function values,
       too. The	g_values argument must be vector of length 3*nbasis. The data
       will be written in the order bf1_x, bf1_y, bf1_z, ...

   int sc::GaussianBasisSet::hessian_shell_values (const SCVector3 & r,	int
       sh, ValueData *,	double * h_values, double * g_values = 0, double *
       basis_values = 0) const
       Like values(...), but computes first and	second derivatives of the
       shell function values, too. See the other hessian_values(...) members
       for more	information.

   int sc::GaussianBasisSet::hessian_values (const SCVector3 & r, ValueData *,
       double *	h_values, double * g_values = 0, double	* basis_values = 0)
       const
       Like values(...), but computes first and	second derivatives of the
       basis function values, too. h_values must be vector of length 6*nbasis.
       The data	will be	written	in the order bf1_xx, bf1_yx, bf1_yy, bf1_zx,
       bf1_zy, bf1_zz, ...

   const char* sc::GaussianBasisSet::label () const [inline]
       Return the label	of the basis set. label() return the same string as
       name() if keyword 'name'	was provided, otherwise	it is a	unique
       descriptive string which	can be arbitrarily long.

       References name().

   int sc::GaussianBasisSet::max_am_for_contraction (int con) const
       Return the maximum angular momentum found in the	given contraction
       number for any shell.

   int sc::GaussianBasisSet::max_ncartesian_in_shell (int aminc	= 0) const
       Return the maximum number of Cartesian functions	that any shell has.
       The optional argument is	an angular momentum increment.

   Ref<GaussianBasisSet> sc::GaussianBasisSet::operator+ (const	Ref<
       GaussianBasisSet	> & B)
       Returns a GaussianBasisSet object that consists of the basis functions
       for each	atom in	this followed by the basis functions in	B for the
       corresponding atom. The Molecule	object for the two basis sets must be
       identical.

   double sc::GaussianBasisSet::r (int icenter,	int xyz) const
       The location of center icenter. The xyz argument	is 0 for x, 1 for y,
       and 2 for z.

   void	sc::GaussianBasisSet::save_data_state (StateOut	&) [virtual]
       Save the	base classes (with save_data_state) and	the members in the
       same order that the StateIn CTOR	initializes them. This must be
       implemented by the derived class	if the class has data.

       Reimplemented from sc::SavableState.

   int sc::GaussianBasisSet::shell_on_center (int icenter, int shell) const
       Return an overall shell number, given a center and the shell number on
       that center.

   int sc::GaussianBasisSet::shell_values (const SCVector3 & r,	int sh,
       ValueData *, double * basis_values) const
       Compute the values for the given	shell functions	at position r. See the
       other values(...) members for more information.

   int sc::GaussianBasisSet::values (const SCVector3 & r, ValueData *, double
       * basis_values) const
       Compute the values for this basis set at	position r. The	basis_values
       argument	must be	vector of length nbasis.

Author
       Generated automatically by Doxygen for MPQC from	the source code.

Version	2.3.1			Sun Aug	30 2020	       sc::GaussianBasisSet(3)

NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author

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