From 830e466583992acfa0519022b8680b5207e7b063 Mon Sep 17 00:00:00 2001
From: Sebastian Ehlert <28669218+awvwgk@users.noreply.github.com>
Date: Mon, 16 Mar 2020 10:55:26 +0100
Subject: [PATCH] Patch user input to mopac to ensure gradient printout (#147)

- also warn user that input has been patched
---
 src/extern/mopac.f90 | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/src/extern/mopac.f90 b/src/extern/mopac.f90
index b3e2e4d63..ff9feeb4b 100644
--- a/src/extern/mopac.f90
+++ b/src/extern/mopac.f90
@@ -93,6 +93,10 @@ subroutine checkMopac(env)
 
    ! check for the input line
    if (allocated(ext_mopac%input_string)) then
+      if (index(ext_mopac%input_string,'grad') == 0) then
+         call env%warning('added grad keyword to mopac input', source)
+         ext_mopac%input_string = ext_mopac%input_string //' grad'
+      end if
       if (index(ext_mopac%input_string,'charge=') == 0) then
          write(chdum,'(i5)') ichrg
          ! add total charge