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#!/usr/bin/env perl | |
use Math::Trig; | |
# DFTB+ supercell and helical gen format repeat tool | |
# repeat a periodic .gen structure a specified number of times along | |
# lattice vectors. Input consists of gen file with an | |
# additional last line consisting of the number of additional repeats | |
# in each lattice vector direction, for example: | |
# 2 F |
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Geometry = GenFormat { | |
4 C | |
Fe | |
1 1 0.01020789 -.02020770 0.00020773 | |
2 1 1.66468182 1.66468190 0.00020778 | |
3 1 1.66468183 0.00020777 1.66468190 | |
4 1 0.00020785 1.66468187 1.66468187 | |
} | |
Driver = lBFGS {} |
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program test | |
use mpi | |
implicit none | |
integer, parameter :: requiredThreading = MPI_THREAD_FUNNELED | |
integer, parameter :: lead_id = 0 | |
integer :: providedThreading, ierr | |
integer :: ii | |
logical :: jj | |
call mpi_init_thread(requiredThreading, providedThreading, ierr) |
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!> Module to allow read only array (1D integer as example) | |
module wrappedPointers | |
implicit none | |
type TPayload | |
private | |
integer :: updates = 0 | |
integer, allocatable :: content(:) | |
contains |