From f683fdccfd4dfebfc60295e93756c678578ad76f Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 27 Apr 2022 22:35:27 -0700 Subject: [PATCH] lp64 fixes. work on intel, not on gnu --- src/xtb/xtb_energy.F | 7 +++---- src/xtb/xtb_energy_gradient.F | 4 ++-- 2 files changed, 5 insertions(+), 6 deletions(-) diff --git a/src/xtb/xtb_energy.F b/src/xtb/xtb_energy.F index e32e1ff5d9..1696756e61 100644 --- a/src/xtb/xtb_energy.F +++ b/src/xtb/xtb_energy.F @@ -18,7 +18,6 @@ #ifdef USE_OPENMP use omp_lib, only : omp_get_max_threads #endif - implicit none #include "rtdb.fh" #include "geom.fh" #include "mafdecls.fh" @@ -45,8 +44,8 @@ character(len=8) theory character(len=255) temp - integer :: iuhf4, nspin4, verb4 - integer,allocatable :: atnum4(:) + INTGR4 :: iuhf4, nspin4, verb4 + INTGR4 ,allocatable :: atnum4(:) double precision energy double precision, allocatable :: coords(:,:) @@ -242,7 +241,7 @@ ! - ! Actually do the sinlgepoint calculations + ! Actually do the singlepoint calculations ! call xtb_singlepoint(ctx,mol,calc,wfn,acc,energy, $ verbosity=verb4) diff --git a/src/xtb/xtb_energy_gradient.F b/src/xtb/xtb_energy_gradient.F index 178b311a6e..0d77be6495 100644 --- a/src/xtb/xtb_energy_gradient.F +++ b/src/xtb/xtb_energy_gradient.F @@ -49,8 +49,8 @@ character(len=8) theory character(len=255) temp - integer :: iuhf4, verb4, nspin4 - integer,allocatable :: atnum4(:) + INTGR4 :: iuhf4, verb4, nspin4 + INTGR4,allocatable :: atnum4(:) double precision energy, sigma(3,3), dipole(3) double precision, allocatable :: coords(:,:),grad(:,:)