!-----------------------------------------------------------------------
! untest_lclist.f90 - Unit tests for lclist.f90
!-----------------------------------------------------------------------
!+ 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/>.
!-----------------------------------------------------------------------
! 2012-06-04 Alexander Urban (AU), Nongnuch Artrith (NA)
!-----------------------------------------------------------------------
program test_lclist
use lclist, only: lcl_init, &
lcl_final, &
lcl_print_info, &
lcl_nmax_cell, &
lcl_nmax_nblist, &
lcl_nmax_nbdist, &
lcl_nblist, &
lcl_nbdist, &
lcl_nbdist_cart
use unittest, only: tst_new, tst_check_passed
implicit none
call test_fcc_primitive()
call test_fcc_conventional()
call test_fcc_isolated()
contains
!--------------------------------------------------------------------!
! Test 1 - FCC lattice (primitive unit cell) !
!--------------------------------------------------------------------!
subroutine test_fcc_primitive()
implicit none
double precision :: a, d_NN
double precision, dimension(3,3) :: avec
integer :: natoms
double precision, dimension(:,:), allocatable :: coords
integer, dimension(:), allocatable :: types
double precision :: r_min, r_max
integer :: nmax
double precision, dimension(:,:), allocatable :: nbcoords
double precision, dimension(:), allocatable :: nbdist
integer :: stat
logical :: has_passed
call tst_new("LClist Test 1 - FCC primitive unit cell")
has_passed = .true.
a = 5.0d0
d_NN = 0.5d0*sqrt(2.0d0)*a
avec(:,1) = (/ 0.0d0, 0.5d0, 0.5d0 /)*a
avec(:,2) = (/ 0.5d0, 0.0d0, 0.5d0 /)*a
avec(:,3) = (/ 0.5d0, 0.5d0, 0.0d0 /)*a
natoms = 1
allocate(coords(3,natoms), types(natoms))
coords(:,1) = (/ 0.0d0, 0.0d0, 0.0d0 /)
types(1) = 1
r_min = 1.0d0
r_max = d_NN + 0.1d0
call lcl_init(r_min, r_max, avec, natoms, types(1:natoms), coords(:,1:natoms))
nmax = lcl_nmax_nbdist(r_min, r_max)
allocate(nbcoords(3,nmax), nbdist(nmax))
call lcl_nbdist(1, nmax, nbcoords, nbdist, stat=stat)
has_passed = (has_passed .and. (stat == 0))
has_passed = (has_passed .and. (nmax == 12))
call tst_check_passed(has_passed)
if (.not. has_passed) then
write(*,*) "stat = ", stat
call lcl_print_info()
end if
deallocate(nbcoords, nbdist, coords, types)
call lcl_final()
end subroutine test_fcc_primitive
!--------------------------------------------------------------------!
! Test 2 - FCC conventional cell 4x4x4 supercell !
!--------------------------------------------------------------------!
subroutine test_fcc_conventional()
implicit none
double precision :: a, d_NN
double precision, dimension(3,3) :: avec
integer :: natoms
double precision, dimension(:,:), allocatable :: coords, coords2
integer, dimension(:), allocatable :: types
integer :: ix, iy, iz, i, iatom
double precision :: r_min, r_max
integer :: nmax
double precision, dimension(:,:), allocatable :: nbcoords
double precision, dimension(:), allocatable :: nbdist
integer :: stat
logical :: has_passed
call tst_new("LClist Test 2 - FCC conventional unit cell")
has_passed = .true.
a = 5.0d0
d_NN = 0.5d0*sqrt(2.0d0)*a
avec(:,1) = (/ 1.0d0, 0.0d0, 0.0d0 /)*a
avec(:,2) = (/ 0.0d0, 1.0d0, 0.0d0 /)*a
avec(:,3) = (/ 0.0d0, 0.0d0, 1.0d0 /)*a
avec = 4.0d0*avec
natoms = 4 * 4*4*4
allocate(coords2(3,4), coords(3,natoms), types(natoms))
coords2(:,1) = (/ 0.0d0, 0.0d0, 0.0d0 /)
coords2(:,2) = (/ 0.0d0, 0.5d0, 0.5d0 /)
coords2(:,3) = (/ 0.5d0, 0.0d0, 0.5d0 /)
coords2(:,4) = (/ 0.5d0, 0.5d0, 0.0d0 /)
types(1:natoms) = 1
iatom = 0
do ix = 0, 3
do iy = 0, 3
do iz = 0, 3
do i = 1, 4
iatom = iatom + 1
coords(:,iatom) = 0.25d0*(coords2(:,i) &
+ (/ dble(ix), dble(iy), dble(iz) /))
end do
end do
end do
end do
deallocate(coords2)
r_min = 1.0d0
r_max = d_NN + 0.1d0
call lcl_init(r_min, r_max, avec, natoms, types(1:natoms), coords(:,1:natoms))
nmax = lcl_nmax_nbdist(r_min, r_max)
allocate(nbcoords(3,nmax), nbdist(nmax))
atoms : do iatom = 1, natoms
call lcl_nbdist(iatom, nmax, nbcoords, nbdist, stat=stat)
has_passed = (has_passed .and. (stat == 0))
has_passed = (has_passed .and. (nmax == 12))
end do atoms
deallocate(nbcoords, nbdist, coords, types)
call lcl_final()
call tst_check_passed(has_passed)
end subroutine test_fcc_conventional
!--------------------------------------------------------------------!
! Test 3 - isolated structure (2x2x2 FCC cube) !
!--------------------------------------------------------------------!
subroutine test_fcc_isolated()
implicit none
double precision :: a, d_NN
double precision, dimension(3,3) :: avec
integer :: natoms
double precision, dimension(:,:), allocatable :: coords, coords2
integer, dimension(:), allocatable :: types
integer :: ix, iy, iz, i, iatom
double precision :: r_min, r_max
integer :: nmax, nmax_in
double precision, dimension(:,:), allocatable :: nbcoords
double precision, dimension(:), allocatable :: nbdist
integer :: stat
logical :: has_passed
call tst_new("LClist Test 3 - isolated structure")
has_passed = .true.
a = 5.0d0
d_NN = 0.5d0*sqrt(2.0d0)*a
avec(:,1) = (/ 1.0d0, 0.0d0, 0.0d0 /)*a
avec(:,2) = (/ 0.0d0, 1.0d0, 0.0d0 /)*a
avec(:,3) = (/ 0.0d0, 0.0d0, 1.0d0 /)*a
avec = 2.0d0*avec
natoms = 4 * 2*2*2
allocate(coords2(3,4), coords(3,natoms), types(natoms))
coords2(:,1) = (/ 0.0d0, 0.0d0, 0.0d0 /)
coords2(:,2) = (/ 0.0d0, 0.5d0, 0.5d0 /)
coords2(:,3) = (/ 0.5d0, 0.0d0, 0.5d0 /)
coords2(:,4) = (/ 0.5d0, 0.5d0, 0.0d0 /)
types(1:natoms) = 1
iatom = 0
do ix = 0, 1
do iy = 0, 1
do iz = 0, 1
do i = 1, 4
iatom = iatom + 1
coords(:,iatom) = 0.5d0*(coords2(:,i) &
+ (/ dble(ix), dble(iy), dble(iz) /))
end do
end do
end do
end do
deallocate(coords2)
r_min = 1.0d0
r_max = d_NN + 0.1d0
call lcl_init(r_min, r_max, avec, natoms, types(1:natoms), &
coords(:,1:natoms), pbc_in=.false.)
nmax_in = lcl_nmax_nbdist(r_min, r_max)
allocate(nbcoords(3,nmax_in), nbdist(nmax_in))
atoms2 : do iatom = 1, natoms
nmax = nmax_in
call lcl_nbdist(iatom, nmax, nbcoords, nbdist, stat=stat)
has_passed = (has_passed .and. (stat == 0))
has_passed = (has_passed .and. (nmax <= 12))
end do atoms2
call lcl_final()
deallocate(nbcoords, nbdist, coords, types)
call tst_check_passed(has_passed)
end subroutine test_fcc_isolated
end program test_lclist
