/* Let's mostly put the basis function references here, since they should be relatively short */ /*! \page Basis_functionDoc Basis function \section description Description Basis_function is the base category for a number of simple three-dimensional functions that can be used in many places throughout the code, usually as expansions. The first keyword in each section is taken as the name of the origin of the function, and the second is the type of function. Further keywords are specific to the type of function. \section plugins Plugins \subpage Basis_GroupsDoc \subpage Cosine_functionDoc \subpage Cubic_splineDoc \subpage Cutoff_cuspDoc \subpage Exponent_cuspDoc \subpage Gaussian_functionDoc \subpage Mesh_functionDoc \subpage Pade_functionDoc \subpage Planewave_functionDoc \subpage Poly_pade_functionDoc \subpage Rgaussian_functionDoc \subpage Step_functionDoc */ //###################################################################### /*! \page Basis_GroupsDoc Basis groups Keyword: BASIS_GROUPS \section description Description This construct allows to represent groups of given basis functions as single basis functions. In the \ref Jastrow2_wfDoc factor, for instance, we then can have \f[ f(r)\hskip 1.5em =\hskip 1.5em\alpha_1\underbrace{\sum_i b^{(1)}_i(r)}_{ \displaystyle\hbox{basis group}} +\hskip 1.5em\alpha_2\underbrace{\sum_i b^{(2)}_i(r)}_{ \displaystyle\hbox{basis group}} +\hskip 1.5em\ldots\ , \f] where \f$ \alpha_j \f$ are coefficients of linear combination and \f$ b^{(j)}_i \f$ are basis function constituting j-th basis group. This functionality is useful for implementation of certain symmetry constraints, e.g., all plane waves representing a given shell in homogeneous gas can be restricted to have the same weight, see the description of \ref BCS_wfDoc wave function for an example. \section options Options \subsection reqopt Required
Option | Type | Description |
---|---|---|
BASIS_GROUP | Section | Define basis functions, simple sum of which will be represented as a single basis function. Syntax of this section is the same as any other \ref Basis_functionDoc input. Section is repeated as many times as many groups we want to build. |
Option | Type | Description |
GVECTOR | Section | List of triples of g-vectors to be used. |
Option | Type | Description |
GAMESS | Section | input in roughly gamess format, as an expansion in Gaussians. There
is no normalization, though, so it looks like
S 1 1.0 2.0 but not like S 1 1.0 1.0 2.0 |
SPLINE | Section | Fit to a 1-D spline multiplied by spherical harmonics. For example,
S 0.0 1.0 0.1 0.9 ... and so on, where the first entry is the symmetry (S,P,5D,7F, etc) followed by x,f(x) pairs. |
Option | Type | Default | Description |
CUSP | Float | None | For a SPLINE input, enforce a cusp at r=0 with the derivative given. For example, for H, CUSP should be -1, for Ne -10, etc. |
ZERO_DERIVATIVE | Keyword | off | For a GAMESS input, strictly enforces derivative at r=0 (i.e. cusp) to be zero. To be used when electron-nucleus cusp conditions on all-electron atoms are treated in the Jastrow factor. |
SPACING | Float | 0.02 | Spacing with which the independent variable is discretized. The default value is a safe choice for pseudoatoms, heavier all-electron atoms might require reduced value corresponding to a finer grid. |
NORENORMALIZE | Keyword | off | prevents normalization of the basis functions to the GAMESS standard. |
CUTOFF | Float | infinity | forces a cutoff at a specified distance, with a smooth cutoff function. Otherwise, a safe cutoff is calculated automatically. |
NORMTYPE | string | GAMESSNORM | specify the normalization (GAMESSNORM or CRYSTAL) |
Option | Type | Description |
CUSP | Float | What the derivative should be at r=0 |
GAMMA | Float | a measure of the curvature, allowed to be (-1, infinity) |
RCUT | Float | Distance where the function should be zero. |
Option | Type | Description |
CUSP | Float | What the derivative should be at r=0 |
GAMMA | Float | a measure of the curvature, allowed to be (0, infinity) |
Option | Type | Description |
ALPHA | Section | List of exponents to use(floats). These are treated as uncontracted Gaussians in an optimization. |
Option | Type | Default | Description |
CUTOFF | Float | infinity | force cutoff of the gaussians to some distance |
SMOOTHING | Float | 1.2 | control the distance over which we smooth the cutoff |
Option | Type | Description |
VALPLT | Section | List of value plot files from JEEP |
DXPLT | Section | List of x-derivative plot files from JEEP |
DXPLT | Section | List of y-derivative plot files from JEEP |
DXPLT | Section | List of z-derivative plot files from JEEP |
LAPPLT | Section | List of laplacian plot files from JEEP |
Option | Type | Description |
ALPHA0 | Float | alpha_0 in the above equation |
NFUNC | Integer | Number of functions to create |
Option | Type | Description |
GVECTOR | Section | List of triples of g-vectors to be used. |
Option | Type | Description |
RCUT | Float | Cutoff radius |
BETA0 | Float | Base curvature |
NFUNC | Integer | Number of functions to generate |
Option | Type | Description |
OLDQMC | Section | A section from Lubos's psp format, i.e., zeff number_l_vals num_s num_p num_local c n+2 alpha #for s channel ... .. #for p channel ... ... .. #local channel |
Option | Type | Description |
Cutoff | Float | distance after which this function is zero |