!-----------------------------------------------------------------------
! Unit tests for the geometry module
!-----------------------------------------------------------------------
!+ This file is part of the AENET package.
!+
!+ Copyright (C) 2012-2016 Nongnuch Artrith and Alexander Urban
!+
!+ This program is free software: you can redistribute it and/or modify
!+ it under the terms of the GNU General Public License as published by
!+ the Free Software Foundation, either version 3 of the License, or
!+ (at your option) any later version.
!+
!+ This program is distributed in the hope that it will be useful, but
!+ WITHOUT ANY WARRANTY; without even the implied warranty of
!+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
!+ General Public License for more details.
!+
!+ You should have received a copy of the GNU General Public License
!+ along with this program. If not, see <http://www.gnu.org/licenses/>.
!-----------------------------------------------------------------------
! 2014-09-24 Alexander Urban (AU) and Nongnuch Artrith (NA)
!-----------------------------------------------------------------------
program geotest
use io, only: io_unit, io_unlink
use unittest, only: tst_new, tst_check_passed
use geometry, only: geo_init, &
geo_final, &
geo_print_info, &
nAtoms, &
nTypes, &
pbc, &
hasForces, &
hasEnergy
implicit none
call test_isolated()
call test_periodic()
contains
!------------------------ isolated structure ------------------------!
subroutine test_isolated()
implicit none
logical :: has_passed
call tst_new("Geometry Test 1 - XSF isolated structure")
has_passed = .true.
call write_test1('TEST1.xsf')
call geo_init('TEST1.xsf', form='xsf')
has_passed = (has_passed .and. (nAtoms == 21))
has_passed = (has_passed .and. (nTypes == 3))
has_passed = (has_passed .and. (.not. pbc))
has_passed = (has_passed .and. (hasForces))
has_passed = (has_passed .and. (hasEnergy))
call tst_check_passed(has_passed)
if (.not. has_passed) call geo_print_info(verbose=2)
call geo_final()
call io_unlink('TEST1.xsf')
end subroutine test_isolated
!------------------------ periodic structure ------------------------!
subroutine test_periodic()
implicit none
logical :: has_passed
call tst_new("Geometry Test 2 - XSF periodic structure")
has_passed = .true.
call write_test2('TEST2.xsf')
call geo_init('TEST2.xsf', form='xsf')
has_passed = (has_passed .and. (nAtoms == 24))
has_passed = (has_passed .and. (nTypes == 2))
has_passed = (has_passed .and. (pbc))
has_passed = (has_passed .and. (.not. hasForces))
has_passed = (has_passed .and. (hasEnergy))
call tst_check_passed(has_passed)
if (.not. has_passed) call geo_print_info(verbose=2)
call geo_final()
call io_unlink('TEST2.xsf')
end subroutine test_periodic
!--------------------------------------------------------------------!
subroutine write_test1(fname)
implicit none
character(len=*), intent(in) :: fname
integer :: u
u = io_unit()
open(u, file=trim(fname), status='replace', action='write')
write(u,'(A)') '# total energy = -819543.67017695 eV'
write(u,'(A)')
write(u,'(A)') 'ATOMS'
write(u,'(A)') 'Cu 0.00000000 0.00000000 6.00000283 0.90450300 0.49026800 0.41789800'
write(u,'(A)') 'Cu 1.28339961 2.22291304 6.00000283 0.58819200 -0.39665700 0.30838700'
write(u,'(A)') 'Cu 2.56679921 4.44582609 6.00000283 0.43939200 -0.36265900 0.73827500'
write(u,'(A)') 'Cu 2.56679921 0.00000000 6.00000283 -0.04917570 0.74709300 0.34151800'
write(u,'(A)') 'Cu 3.85019881 2.22291304 6.00000283 -0.26087400 -0.18366700 -0.04616380'
write(u,'(A)') 'Cu 5.13359842 4.44582609 6.00000283 -0.03463600 -0.12564200 0.45479300'
write(u,'(A)') 'Cu 5.13359841 0.00000000 6.00000283 -0.38312400 0.51523300 0.70528000'
write(u,'(A)') 'Cu 6.41699802 2.22291304 6.00000283 -0.16177600 0.28501300 0.46754400'
write(u,'(A)') 'Cu 7.70039763 4.44582609 6.00000283 -0.48853100 -0.27462200 0.74704900'
write(u,'(A)') 'Cu 1.28339961 0.74097135 8.09578481 0.47004200 0.22508900 -0.75157500'
write(u,'(A)') 'Cu 2.56679921 2.96388439 8.09578481 0.07553830 -0.42643900 -0.60240400'
write(u,'(A)') 'Cu 3.85019882 5.18679743 8.09578481 0.02980850 -0.29619000 -0.98916000'
write(u,'(A)') 'Cu 3.85019881 0.74097135 8.09578481 -0.08197910 0.22486800 -0.46016200'
write(u,'(A)') 'Cu 5.13359842 2.96388439 8.09578481 0.36858900 0.05985530 0.15191600'
write(u,'(A)') 'Cu 6.41699803 5.18679743 8.09578481 0.16791500 -0.82856700 -0.23678600'
write(u,'(A)') 'Cu 6.41699802 0.74097135 8.09578481 -0.27475100 0.40082100 -0.60768200'
write(u,'(A)') 'Cu 7.70039763 2.96388439 8.09578481 -0.48023800 0.34366800 -0.45382900'
write(u,'(A)') 'Cu 8.98379723 5.18679743 8.09578481 -0.91356400 -0.50177400 -0.39263800'
write(u,'(A)') 'O 5.90056206 3.92211093 10.85186772 -0.00156829 0.00139941 -0.00177746'
write(u,'(A)') 'C 5.13359842 4.44582609 10.09578481 0.08246940 0.10459800 0.20628100'
write(u,'(A)') 'O 4.10491663 5.15195854 10.08745039 0.00333637 -0.00192313 0.00050037'
close(u)
end subroutine write_test1
!--------------------------------------------------------------------!
subroutine write_test2(fname)
implicit none
character(len=*), intent(in) :: fname
integer :: u
u = io_unit()
open(u, file=trim(fname), status='replace', action='write')
write(u,'(A)') '# total energy = -6970801.09717 eV'
write(u,'(A)')
write(u,'(A)') 'CRYSTAL'
write(u,'(A)')
write(u,'(A)') 'PRIMVEC'
write(u,'(A)') ' 5.72106227 0.00000000 0.00000000'
write(u,'(A)') ' 2.86052948 4.64245205 0.00000000'
write(u,'(A)') ' -0.00000354 2.56332638 27.03158552'
write(u,'(A)')
write(u,'(A)') 'PRIMCOORD'
write(u,'(A)') '24 1'
write(u,'(A)') 'Cu 5.72106694 4.53500342 0.06603627'
write(u,'(A)') 'Au 4.29082051 2.17312786 -0.02831821'
write(u,'(A)') 'Au 1.43026748 2.17314610 -0.02829993'
write(u,'(A)') 'Cu 2.86054536 4.53498601 0.06610758'
write(u,'(A)') 'Cu 5.72107830 1.67120952 2.24031171'
write(u,'(A)') 'Au 7.15122123 3.99010491 2.29593743'
write(u,'(A)') 'Au 4.29090136 3.99011832 2.29595968'
write(u,'(A)') 'Cu 2.86052387 1.67131603 2.24054325'
write(u,'(A)') 'Cu 2.86052955 3.51987257 4.52540414'
write(u,'(A)') 'Au 1.42989027 1.19908417 4.52635549'
write(u,'(A)') 'Au 4.29116879 1.19908661 4.52635704'
write(u,'(A)') 'Cu 5.72106093 3.52111793 4.52699758'
write(u,'(A)') 'Cu 5.72105984 5.28096712 6.77803627'
write(u,'(A)') 'Au 4.29042055 2.96017872 6.77898762'
write(u,'(A)') 'Au 1.43063680 2.96018116 6.77898916'
write(u,'(A)') 'Cu 2.86052894 5.28221248 6.77962971'
write(u,'(A)') 'Cu 5.72105085 2.48817946 9.06464966'
write(u,'(A)') 'Au 7.15119625 4.81175635 9.00898939'
write(u,'(A)') 'Au 4.29088783 4.81179881 9.00903595'
write(u,'(A)') 'Cu 2.86050355 2.48828253 9.06487897'
write(u,'(A)') 'Cu 2.86050096 4.26689936 11.23882313'
write(u,'(A)') 'Au 1.43023999 1.98625486 11.33324544'
write(u,'(A)') 'Au 4.29075303 1.98626284 11.33328944'
write(u,'(A)') 'Cu 5.72103165 4.26688112 11.23889146'
close(u)
end subroutine write_test2
end program geotest
