component

Determine the coefficients that map two SCF determinants to each other.

Main/Component

NAME Determiant component calculator. SYNOPSIS This program computes the components of a Slater determinant as an expansion (to first order) of another determinant. USAGE berryCalc [-f1 <matrix_file_1>] [-f2 <matrix_file_2>] [--print-level <print_level>] [--method ] [--help] OPTIONS

1. Input/output

   -f1 matrix_file_1 First input file giving SCF wavefunction of determinant to be evaluated.

   -f2 matrix_file_2 Second input file giving SCF wavefunction of providing expansion for evaluation of matrix file 1.

   --print-level print_level Verbosity of output. Default print level is 1. Options 0-4.

   --sub-levels substitutions Substitution levels permitted in truncated CI calculation. The default is all single substitutions.

                                Example: [1,2] specifies single and double substitutions.
   

   --core-orbitals core-orbitals Number of occupied orbitals to exclude from the truncated CI determinant expansion.

   --virt-orbitals virt-orbitals Number of virtual orbitals to exclude from the truncated CI determinant expansion.

   --active-space active_space Defines orbital space in which to construct initial basis determinant expansion through orbital swaps. For each input solution the number of electrons and orbitals in the active space should be specified.

                                Example: [4,4:3,6] specifies an expansion of four electrons
                                in four orbitals in the first input orbitals and an
                                expansion of three electrons in six orbitals in the second
                                input orbitals.
   

   --alter alter_list Changes the order of orbitals in the input molecular orbitals. Alterations to each input orbitals should be colon separated and the two orbital numbers to be swapped should be separated by a if two alpha orbitals will be swapped, or b if two beta orbitals will be swapped. Different orbital swaps should be comma separated.

                                Example: [3a4,2b4:5a6] swaps alpha orbitals 3 and 4 and
                                beta orbitals 2 and 4 in input orbitals 1, and swaps alpha
                                orbitals 5 and 6 in input orbitals 2.
   

   --ci-type type_string Specifies the type of configuration interaction. Options are: 1) oci (default) Perform orthogonal configuration interaction with determinant expansion specified by sub-levels option. Only one matrix file should be specified in the input file is expected and additional inputs will result in an error. 2) ocas Perform orthogonal complete active space determinant expansion specified by active-space option. Only one matrix file should be specified in the input file is expected and additional inputs will result in an error.

   --help Output help documentation to terminal.

NOTES Compilation of this program requires the MQC library (https://github.com/MQCPack/mqcPack) and the gauopen utility (http://gaussian.com/g16/gauopen.zip) and compilation with the f08 standard.

  Compilation tested using: gfortran 9.2.0

  Note that subroutine Wr_LCBuf needs modifying in gauopen/qcmatrix.F as follows:
    line 58:       LenBX = (LenBuf/(2*abs(NR)))*abs(NR)
    line 60:       Call Wr_CBuf(IU,NTot*abs(NR),LenBX,X)

  Documentation generated with robodoc. To update documentation edit robodoc.rc to
  determine documentation output type and then run robodoc at the command line in the
  main directory.

AUTHORS
  Lee M. Thompson, University of Louisville, [email protected]

COPYRIGHT (c) 2022 by Lee M. Thompson distributed under terms of the MIT license.

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