diff --git a/src/solvation/cosmo.F90 b/src/solvation/cosmo.F90 index d022b43f..89ae2d89 100644 --- a/src/solvation/cosmo.F90 +++ b/src/solvation/cosmo.F90 @@ -647,7 +647,10 @@ subroutine coscl1 (a, id, n) id(i) = indi indi = indi + i end do - call dpotrf('L', n, a, n, info) + call dpptrf('U', n, a, info) + do i = 1, n + a(i+id(i)) = 1.0d0/a(i+id(i)) + end do end subroutine coscl1 subroutine coscl2 (a, id, x, y, n) ! THIS ROUTINE SOLVES THE LINEAR SYSTEM CX = Y BASED ON