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Towards a modular system in computational quantum chemistry
Author(s) -
Cisneros Gerardo,
Bunge Carlos F.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560280819
Subject(s) - subroutine , fortran , modular design , scalar (mathematics) , computer science , morphism , flexibility (engineering) , debugging , atomic orbital , development (topology) , computational science , mathematics , programming language , physics , quantum mechanics , pure mathematics , geometry , mathematical analysis , statistics , electron
We discuss some aspects of a modular system of portable and rather efficient Fortran programs to perform flexible ab‐initio quantum mechanical calculations of electronic structure. In its current stage of development our system can handle a fairly general selection of atomic orbitals for closed shell SCF and CI‐SD molecular calculations. The only requirement of a module upon its arguments is data type consistency. Input to and output from a module is effected only through its argument list or files whose attributes are externally specified. The modular structure makes possible the concurrent development, debugging and extension of the system by otherwise independent workers. Efficiency is promoted by carrying out the bulk of floating point processing in subroutines which perform optimally in array processors, viz. , vector‐scalar‐multiply‐and‐add subroutines. Flexibility is afforded by algorithms expressed in terms of one or more ordered integral lists whose size may be shortened by application of user‐supplied thresholds for the inclusion of integrals of a given kind.