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Source codes developed in the Garashchuk research group

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mdutra21/QTAG-MD

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This repository contains the Fortran source files for QTAG calculations.

QTAG.f90 - Main program file. constants.f90 - contains some public variables and subroutine for reading input file. initialize.f90 - contains subroutines for initializing basis description of wavefunction. tier1.f90 - contains subroutines for various small tasks. tier2.f90 - contains subroutines for larger tasks, depends on tier1. prop.f90 - contains subroutines for propagation of basis functions. reexpand.f90 - contains subroutines for types of reexpansions. finalize.f90 - currently unused sobol_dataset.f90 - subroutine for generating a list of Sobol numbers for basis coordinates. rxsobl.f90 - reexpansion subroutine specifically for using coordinates from sobol_dataset. simplex.f90 - currently unused quartic.f90 - contains functions describing a quartic potential and its derivatives. harmonic.f90 - contains functions describing a harmonic potential and its derivatives.

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Source codes developed in the Garashchuk research group

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