Passing dynamic objects by reference in Fortran 90: Application to time-dependent quantum chemistry

V. Alexandrov, I. Filippov, Ludwik Adamowicz, W. R. Salzman

Research output: Contribution to journalArticle

Abstract

A new effective strategy of passing large variable size objects to subroutines and back in FORTRAN 90 is described. The objects are passed by reference utilizing user-defined pointer type variables declared in a shared module. The efficiency of the developed approach is demonstrated by applying it to program the analytic solution for action of the powers of Hamiltonian on the Hermite polynomial type basis function.

Original languageEnglish (US)
Pages (from-to)25-31
Number of pages7
JournalComputers and Chemistry
Volume23
Issue number1
StatePublished - 1999

Fingerprint

Quantum Chemistry
Hamiltonians
Quantum chemistry
Subroutines
D.3.2 [Programming Languages]: Language Classifications - Fortran
Polynomials
Hermite Polynomials
Analytic Solution
Basis Functions
Module
Object
Strategy

Keywords

  • FORTRAN 90
  • Hamiltonian
  • Object-oriented
  • Pointer
  • Quantum
  • Time-dependent

ASJC Scopus subject areas

  • Biotechnology
  • Chemical Engineering(all)
  • Applied Microbiology and Biotechnology

Cite this

Passing dynamic objects by reference in Fortran 90 : Application to time-dependent quantum chemistry. / Alexandrov, V.; Filippov, I.; Adamowicz, Ludwik; Salzman, W. R.

In: Computers and Chemistry, Vol. 23, No. 1, 1999, p. 25-31.

Research output: Contribution to journalArticle

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