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! This file is part of mctc-lib.
!
! Licensed under the Apache License, Version 2.0 (the "License");
! you may not use this file except in compliance with the License.
! You may obtain a copy of the License at
!
! http://www.apache.org/licenses/LICENSE-2.0
!
! Unless required by applicable law or agreed to in writing, software
! distributed under the License is distributed on an "AS IS" BASIS,
! WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
! See the License for the specific language governing permissions and
! limitations under the License.
module test_read_gaussian
use mctc_env_testing, only : new_unittest, unittest_type, error_type, check
use mctc_io_read_gaussian
use mctc_io_structure
implicit none
private
public :: collect_read_gaussian
contains
!> Collect all exported unit tests
subroutine collect_read_gaussian(testsuite)
!> Collection of tests
type(unittest_type), allocatable, intent(out) :: testsuite(:)
testsuite = [ &
& new_unittest("valid1-ein", test_valid1_ein), &
& new_unittest("invalid1-ein", test_invalid1_ein, should_fail=.true.), &
& new_unittest("invalid2-ein", test_invalid2_ein, should_fail=.true.), &
& new_unittest("invalid3-ein", test_invalid3_ein, should_fail=.true.), &
& new_unittest("invalid4-ein", test_invalid4_ein, should_fail=.true.) &
& ]
end subroutine collect_read_gaussian
subroutine test_valid1_ein(error)
use mctc_env_accuracy, only : wp
!> Error handling
type(error_type), allocatable, intent(out) :: error
type(structure_type) :: struc
integer :: unit
open(status='scratch', newunit=unit)
write(unit, '(a)') &
" 4 1 0 1", &
" 7 0.000000000000 0.000000000000 -0.114091591161 0.000000000000 ", &
" 1 -1.817280998039 0.000000000000 0.528409372569 0.000000000000 ", &
" 1 0.908640499019 -1.573811509290 0.528409372569 0.000000000000 ", &
" 1 0.908640499019 1.573811509290 0.528409372569 0.000000000000 ", &
" 1 2 1.000 3 1.000 4 1.000", &
" 2 1 1.000", &
" 3 1 1.000", &
" 4 1 1.000"
rewind(unit)
call read_gaussian_external(struc, unit, error)
close(unit)
if (allocated(error)) return
call check(error, struc%nat, 4, "Number of atoms does not match")
if (allocated(error)) return
call check(error, struc%nid, 2, "Number of species does not match")
if (allocated(error)) return
call check(error, struc%xyz(1,1), 0.000000000000_wp, thr=1.0e-10_wp, message="Coordinates do not match")
if (allocated(error)) return
call check(error, struc%xyz(3,2), 0.528409372569_wp, thr=1.0e-10_wp,message="Coordinates do not match")
if (allocated(error)) return
call check(error, struc%xyz(2,3), -1.573811509290_wp, thr=1.0e-10_wp, message="Coordinates do not match")
if (allocated(error)) return
end subroutine test_valid1_ein
subroutine test_invalid1_ein(error)
!> Error handling
type(error_type), allocatable, intent(out) :: error
type(structure_type) :: struc
integer :: unit
open(status='scratch', newunit=unit)
write(unit, '(a)') &
" 4 1 zero one", &
" 7 0.000000000000 0.000000000000 -0.114091591161 0.000000000000 ", &
" 1 -1.817280998039 0.000000000000 0.528409372569 0.000000000000 ", &
" 1 0.908640499019 -1.573811509290 0.528409372569 0.000000000000 ", &
" 1 0.908640499019 1.573811509290 0.528409372569 0.000000000000 ", &
" 1 2 1.000 3 1.000 4 1.000", &
" 2 1 1.000", &
" 3 1 1.000", &
" 4 1 1.000"
rewind(unit)
call read_gaussian_external(struc, unit, error)
close(unit)
end subroutine test_invalid1_ein
subroutine test_invalid2_ein(error)
!> Error handling
type(error_type), allocatable, intent(out) :: error
type(structure_type) :: struc
integer :: unit
open(status='scratch', newunit=unit)
write(unit, '(a)') &
" -4 1 0 1", &
" 7 0.000000000000 0.000000000000 -0.114091591161 0.000000000000 ", &
" 1 -1.817280998039 0.000000000000 0.528409372569 0.000000000000 ", &
" 1 0.908640499019 -1.573811509290 0.528409372569 0.000000000000 ", &
" 1 0.908640499019 1.573811509290 0.528409372569 0.000000000000 ", &
" 1 2 1.000 3 1.000 4 1.000", &
" 2 1 1.000", &
" 3 1 1.000", &
" 4 1 1.000"
rewind(unit)
call read_gaussian_external(struc, unit, error)
close(unit)
end subroutine test_invalid2_ein
subroutine test_invalid3_ein(error)
!> Error handling
type(error_type), allocatable, intent(out) :: error
type(structure_type) :: struc
integer :: unit
open(status='scratch', newunit=unit)
write(unit, '(a)') &
" 4 1 0 1", &
" 7 0.000000000000 0.000000000000 -0.114091591161 0.000000000000 ", &
" 1 -1.817280998039 0.000000000000 0.528409372569 0.000000000000 ", &
" 1 0.908640499019 -1.573811509290 0.528409372569 0.000000000000 ", &
" 1 abcd.efgh-jklm 1.573811509290 0.528409372569 0.000000000000 ", &
" 1 2 1.000 3 1.000 4 1.000", &
" 2 1 1.000", &
" 3 1 1.000", &
" 4 1 1.000"
rewind(unit)
call read_gaussian_external(struc, unit, error)
close(unit)
end subroutine test_invalid3_ein
subroutine test_invalid4_ein(error)
!> Error handling
type(error_type), allocatable, intent(out) :: error
type(structure_type) :: struc
integer :: unit
open(status='scratch', newunit=unit)
write(unit, '(a)') &
" 4 1 0 1", &
" 7 0.000000000000 0.000000000000 -0.114091591161 0.000000000000 ", &
" 1 -1.817280998039 0.000000000000 0.528409372569 0.000000000000 ", &
" 1 0.908640499019 -1.573811509290 0.528409372569 0.000000000000 ", &
" -1 0.908640499019 1.573811509290 0.528409372569 0.000000000000 ", &
" 1 2 1.000 3 1.000 4 1.000", &
" 2 1 1.000", &
" 3 1 1.000", &
" 4 1 1.000"
rewind(unit)
call read_gaussian_external(struc, unit, error)
close(unit)
end subroutine test_invalid4_ein
end module test_read_gaussian
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