Command CalcInt

Comand format

CalcInt OrbTypeL OrbUseL OrbTypeR OrbUseR

This command computes the overlap integral between two functions or sets of functions. OrbTypeL OrbUseL define the functions on the left side of the matrix element and OrbTypeR OrbUseR define the functions on the right. OrbTypeL and OrbTypeR are character strings and OrbUseL and OrbUseR are integers. If the command FileName has been used to define the MatrixElements file, then the computed matrix elements are also written to that file.

• OrbType = 'DipoleOp' for computing a matrix element involving the dipole operator. OrbUse give which operator, = 1 for length form of first operator, = 2 velocity form of first operator. If more that one dipole operator is present because they have the same symmetry type then 3 and 4 would be for the second operator and 5 and 6 would be for the third operator if it is present. All six operators would only be present if x, y, and z have the same symmetry type and they are not degenerate, e. g. there is no symmetry in the system.
• OrbType = 'ExpOrb' uses an orbital that has been expanded using ExpOrb. OrbUse is then which orbital group to use.
• OrbType = 'PlaneWv' is used to compute the overlap with partial wave expanded energy normalized plane waves. OrbUse is the maximum value of l for which the matrix elements are computed.
• OrbType = 'ResWvFun' to use a wave function created by ResWvFun OrbUse is not used but needs to be present on the command line.

Data records used

• ScatEng, scattering energy, in eV. This record or ScatEngN must be present if OrbType = 'PlaneWv'.
• ScatEngN, scattering energy, in eV. This record or ScatEng must be present if OrbType = 'PlaneWv'.

Optional data records used

• PlaneWvCharge, This record determines the charge on the molecule when PlaneWv type functions are used. A value of 0 corresponds to palne waves and is the default value. A value of 1 should be used for Coulomb wave when a +1 charge is on the molecule.

Examples of use

• test30