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An object describing a contracted shell of gaussian functions, including the position of the gaussian
The module consists mainly of a contraction coefficient vector, and exponent vector, an integer describing the "angular momentum" of the shell l = n1 + n2 + n3, where the n are the powers of the cartesian gaussian function, and a position.
This module differes from SHELL in that the position is stored.
The module contains routines for normalisation, and calculating the value of the contracted shell for various functions, such as the kinetic density, or laplacian.
At the moment, only "segmented" cartesian shells are modelled.
The order of the cartesian components is given by routine INT:make_gaussian_xyz_powers. Refer to the online documentation for module INT
There is currently no SHELL1VEC module. However, the data order is defined as:
SHELL1_INPUT_DATA_ORDER [ l= pos= n_cc= ex,cc= ] |
Enter a vector of contraction coefficients
The value of n_cc must be entered beforehand; see n_cc=
Normally modules will assume the coefficients are with respect to normalised gaussian
Default units are atomic units
Enter a vector of exponents
The value of n_cc must be entered beforehand; see n_cc=
Normally modules will assume the coefficients are with respect to normalised gaussian
Default units are atomic units
Enter alternating vector of exponents and contraction coefficients
The value of n_cc must be entered beforehand; see n_cc=
Normally modules will assume the coefficients are with respect to normalised gaussian
Default units are atomic units
Enter alternating vector of a junk string, an exponent, and a contraction coefficient
The value of n_cc must be entered beforehand; see n_cc=
Normally modules will assume the coefficients are with respect to normalised gaussian
Default units are atomic units
This style is useful for the GAMESS-US program
Read either an integer representing the l value of the gaussian; or read a single character representing the angular momentum
If the inputted data in an integer, it must be non-negative
If the inputted data in a character is must be s, p, d, f, g, ..., z
See also l_chr= and l_int=
Read a single character representing the angular momentum of the gaussian
Must be s, p, d, f, g, ..., z
See also l= and l_int=
Read a single integer which is the angular momentum of the gaussian
Inputted data must be non-negative
See also l= and l_chr=
Enter the number od contractions in this shell
This must be enetred before ex= or cc=
A shell is a sum of gausian functions; this number is the length of the sum
Enter the position of the center of the shell
Print out information about the SHELL1 to the stdout file in human readable form
Read a string which describes the units of the next inputted numerical entity; that is, the next real or complex number, real or complex vector, or real or complex matrix.
The default atomic units are restored after the numerical entity has been inputted
Warning: if the next inputted datum is not a numerical entity, the new units keyword remains in force