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lp64 fixes. work on intel, not on gnu

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edoapra 2022-04-27 22:35:27 -07:00
parent 6c879b4d30
commit f683fdccfd
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GPG key ID: 472C4EBB4F3AEDFA
2 changed files with 5 additions and 6 deletions
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7
src/xtb/xtb_energy.F
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@ -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)

4
src/xtb/xtb_energy_gradient.F
View file

@ -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(:,:)