!-----------------------------------------------------------------------
! Unit tests for the structural fingerprint setup 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/>.
!-----------------------------------------------------------------------
! 2014-09-29 Alexander Urban (AU) and Nongnuch Artrith (NA)
!-----------------------------------------------------------------------
program test_sfsetup
use io, only: io_unlink
use unittest, only: tst_new, tst_check_passed, tst_assert_equal
use sfsetup, only: Setup, &
read_Setup_parameters, &
save_Setup, &
save_Setup_ASCII, &
load_Setup, &
load_Setup_ASCII, &
del_Setup
implicit none
call test_IO()
contains
subroutine test_IO()
implicit none
character(len=2), dimension(2), parameter :: global_types = ['H ', 'O ']
type(Setup) :: stp1, stp2
logical :: has_passed
call tst_new("Structural Fingerprint Test 1: save and restore")
has_passed = .true.
call write_setup_params_Behler2011('TEST_SFSETUP')
stp1 = read_Setup_parameters('TEST_SFSETUP', global_types)
call save_Setup(stp1, file='TEST_SETUP_BINARY')
call save_Setup_ASCII(stp1, file='TEST_SETUP_ASCII')
stp2 = load_Setup(global_types, file='TEST_SETUP_BINARY')
has_passed = (has_passed .and. tst_assert_equal(stp1%description, stp2%description))
has_passed = (has_passed .and. tst_assert_equal(stp1%atomtype, stp2%atomtype))
has_passed = (has_passed .and. tst_assert_equal(stp1%nenv, stp2%nenv))
has_passed = (has_passed .and. tst_assert_equal(stp1%envtypes, stp2%envtypes))
has_passed = (has_passed .and. tst_assert_equal(stp1%Rc_min, stp2%Rc_min, prec=1.0d-3))
has_passed = (has_passed .and. tst_assert_equal(stp1%Rc_max, stp2%Rc_max, prec=1.0d-3))
has_passed = (has_passed .and. tst_assert_equal(stp1%sftype, stp2%sftype))
has_passed = (has_passed .and. tst_assert_equal(stp1%nsf, stp2%nsf))
has_passed = (has_passed .and. tst_assert_equal(stp1%nsfparam, stp2%nsfparam))
has_passed = (has_passed .and. tst_assert_equal(stp1%sf, stp2%sf))
has_passed = (has_passed .and. tst_assert_equal(stp1%sfparam, stp2%sfparam, prec=1.0d-6))
has_passed = (has_passed .and. tst_assert_equal(stp1%sfenv, stp2%sfenv))
if (.not. has_passed) write(*,*) 'Load from binary file differs.'
call del_Setup(stp2)
stp2 = load_Setup_ASCII(global_types, file='TEST_SETUP_ASCII')
has_passed = (has_passed .and. tst_assert_equal(stp1%description, stp2%description))
has_passed = (has_passed .and. tst_assert_equal(stp1%atomtype, stp2%atomtype))
has_passed = (has_passed .and. tst_assert_equal(stp1%nenv, stp2%nenv))
has_passed = (has_passed .and. tst_assert_equal(stp1%envtypes, stp2%envtypes))
has_passed = (has_passed .and. tst_assert_equal(stp1%Rc_min, stp2%Rc_min, prec=1.0d-3))
has_passed = (has_passed .and. tst_assert_equal(stp1%Rc_max, stp2%Rc_max, prec=1.0d-3))
has_passed = (has_passed .and. tst_assert_equal(stp1%sftype, stp2%sftype))
has_passed = (has_passed .and. tst_assert_equal(stp1%nsf, stp2%nsf))
has_passed = (has_passed .and. tst_assert_equal(stp1%nsfparam, stp2%nsfparam))
has_passed = (has_passed .and. tst_assert_equal(stp1%sf, stp2%sf))
has_passed = (has_passed .and. tst_assert_equal(stp1%sfparam, stp2%sfparam, prec=1.0d-6))
has_passed = (has_passed .and. tst_assert_equal(stp1%sfenv, stp2%sfenv))
if (.not. has_passed) then
write(*,*) 'Load from ASCII file differs. Compare "TEST_SETUP_ASCII2"'
call save_Setup_ASCII(stp2, file="TEST_SETUP_ASCII2")
end if
call del_Setup(stp2)
call del_Setup(stp1)
call tst_check_passed(has_passed)
if (has_passed) then
call io_unlink('TEST_SFSETUP')
call io_unlink('TEST_SETUP_BINARY')
call io_unlink('TEST_SETUP_ASCII')
end if
end subroutine test_IO
!--------------------------------------------------------------------!
subroutine write_setup_params_Behler2011(file)
implicit none
character(len=*), intent(in) :: file
integer, parameter :: u = 99
open(u, file=trim(file), status='replace', action='write')
write(u,'(A)') 'DESCR'
write(u,'(A)') 'Symmetry function setup for Oxygen'
write(u,'(A)') '(just for testing)'
write(u,'(A)') 'END DESCR'
write(u,'(A)')
write(u,'(A)') 'ATOM O'
write(u,'(A)')
write(u,'(A)') 'ENV 2'
write(u,'(A)') 'O'
write(u,'(A)') 'H'
write(u,'(A)')
write(u,'(A)') 'RMIN 0.75d0'
write(u,'(A)')
write(u,'(A)') 'SYMMFUNC type=Behler2011'
write(u,'(A)') '52'
write(u,'(A)') 'G=2 type2=O eta=0.003214 Rs=0.0000 Rc=6.5000'
write(u,'(A)') 'G=2 type2=H eta=0.003214 Rs=0.0000 Rc=6.5000'
write(u,'(A)') 'G=2 type2=O eta=0.035711 Rs=0.0000 Rc=6.5000'
write(u,'(A)') 'G=2 type2=H eta=0.035711 Rs=0.0000 Rc=6.5000'
write(u,'(A)') 'G=2 type2=O eta=0.071421 Rs=0.0000 Rc=6.5000'
write(u,'(A)') 'G=2 type2=H eta=0.071421 Rs=0.0000 Rc=6.5000'
write(u,'(A)') 'G=2 type2=O eta=0.124987 Rs=0.0000 Rc=6.5000'
write(u,'(A)') 'G=2 type2=H eta=0.124987 Rs=0.0000 Rc=6.5000'
write(u,'(A)') 'G=2 type2=O eta=0.214264 Rs=0.0000 Rc=6.5000'
write(u,'(A)') 'G=2 type2=H eta=0.214264 Rs=0.0000 Rc=6.5000'
write(u,'(A)') 'G=2 type2=O eta=0.357106 Rs=0.0000 Rc=6.5000'
write(u,'(A)') 'G=2 type2=H eta=0.357106 Rs=0.0000 Rc=6.5000'
write(u,'(A)') 'G=2 type2=O eta=0.714213 Rs=0.0000 Rc=6.5000'
write(u,'(A)') 'G=2 type2=H eta=0.714213 Rs=0.0000 Rc=6.5000'
write(u,'(A)') 'G=2 type2=O eta=1.428426 Rs=0.0000 Rc=6.5000'
write(u,'(A)') 'G=2 type2=H eta=1.428426 Rs=0.0000 Rc=6.5000'
write(u,'(A)') 'G=4 type2=O type3=O eta=0.000357 lambda= -1.0 zeta= 1.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=O type3=H eta=0.000357 lambda= -1.0 zeta= 1.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=H type3=H eta=0.000357 lambda= -1.0 zeta= 1.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=O type3=O eta=0.028569 lambda= -1.0 zeta= 1.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=O type3=H eta=0.028569 lambda= -1.0 zeta= 1.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=H type3=H eta=0.028569 lambda= -1.0 zeta= 1.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=O type3=O eta=0.089277 lambda= -1.0 zeta= 1.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=O type3=H eta=0.089277 lambda= -1.0 zeta= 1.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=H type3=H eta=0.089277 lambda= -1.0 zeta= 1.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=O type3=O eta=0.000357 lambda= 1.0 zeta= 1.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=O type3=H eta=0.000357 lambda= 1.0 zeta= 1.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=H type3=H eta=0.000357 lambda= 1.0 zeta= 1.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=O type3=O eta=0.028569 lambda= 1.0 zeta= 1.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=O type3=H eta=0.028569 lambda= 1.0 zeta= 1.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=H type3=H eta=0.028569 lambda= 1.0 zeta= 1.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=O type3=O eta=0.089277 lambda= 1.0 zeta= 1.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=O type3=H eta=0.089277 lambda= 1.0 zeta= 1.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=H type3=H eta=0.089277 lambda= 1.0 zeta= 1.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=O type3=O eta=0.000357 lambda= -1.0 zeta= 2.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=O type3=H eta=0.000357 lambda= -1.0 zeta= 2.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=H type3=H eta=0.000357 lambda= -1.0 zeta= 2.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=O type3=O eta=0.028569 lambda= -1.0 zeta= 2.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=O type3=H eta=0.028569 lambda= -1.0 zeta= 2.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=H type3=H eta=0.028569 lambda= -1.0 zeta= 2.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=O type3=O eta=0.089277 lambda= -1.0 zeta= 2.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=O type3=H eta=0.089277 lambda= -1.0 zeta= 2.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=H type3=H eta=0.089277 lambda= -1.0 zeta= 2.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=O type3=O eta=0.000357 lambda= 1.0 zeta= 2.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=O type3=H eta=0.000357 lambda= 1.0 zeta= 2.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=H type3=H eta=0.000357 lambda= 1.0 zeta= 2.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=O type3=O eta=0.028569 lambda= 1.0 zeta= 2.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=O type3=H eta=0.028569 lambda= 1.0 zeta= 2.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=H type3=H eta=0.028569 lambda= 1.0 zeta= 2.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=O type3=O eta=0.089277 lambda= 1.0 zeta= 2.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=O type3=H eta=0.089277 lambda= 1.0 zeta= 2.0 Rc=6.5000'
write(u,'(A)') 'G=4 type2=H type3=H eta=0.089277 lambda= 1.0 zeta= 2.0 Rc=6.5000'
close(u)
end subroutine write_setup_params_Behler2011
end program test_sfsetup
