bhourahine

#!/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

bhourahine

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 {}

bhourahine

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)

bhourahine

!> Module to allow read only array (1D integer as example)
module wrappedPointers
  implicit none

  type TPayload
    private
    integer :: updates = 0
    integer, allocatable :: content(:)
  contains