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! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
! xtb 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 Lesser General Public License for more details.
!
! You should have received a copy of the GNU Lesser General Public License
! along with xtb. If not, see <https://www.gnu.org/licenses/>.
module xtb_blowsy
contains
pure subroutine blowsy(ity,a,b,n)
use xtb_mctc_accuracy, only : wp
implicit none
! blow up symmetric or antisymmetric matrix to full size
integer, intent(in) :: ity
integer, intent(in) :: n
real(wp),intent(in) :: a(*)
real(wp),intent(out) :: b(n,n)
integer :: ij,i,j
! determine if we have an antisymmetric integral
ij=0
if (ity.eq.-1) then
do i=1,n
do j=1,i-1
ij=ij+1
b(j,i)=-a(ij)
b(i,j)=a(ij)
enddo
ij=ij+1
b(i,i)=0.d0
enddo
else
do i=1,n
do j=1,i-1
ij=ij+1
b(j,i)=a(ij)
b(i,j)=a(ij)
enddo
ij=ij+1
b(i,i)=a(ij)
enddo
endif
end subroutine blowsy
end module xtb_blowsy
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