! 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 mctc_io_write_gaussian use mctc_env_accuracy, only : wp use mctc_io_structure, only : structure_type implicit none private public :: write_gaussian_external contains subroutine write_gaussian_external(mol, unit) type(structure_type), intent(in) :: mol integer, intent(in) :: unit integer :: iat write(unit, '(4i10)') mol%nat, 1, nint(mol%charge), mol%uhf do iat = 1, mol%nat write(unit, '(i10,4f20.12)') mol%num(mol%id(iat)), mol%xyz(:, iat), 0.0_wp end do end subroutine write_gaussian_external end module mctc_io_write_gaussian