From 629b1052f5efc767ca1d27deb75debca5b982b60 Mon Sep 17 00:00:00 2001 From: Jonathan Moussa Date: Mon, 11 Nov 2024 10:10:07 -0500 Subject: [PATCH] Re-initialize text extracted from input files during diskless API calls --- src/interface/mopac_api_initialize.F90 | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/src/interface/mopac_api_initialize.F90 b/src/interface/mopac_api_initialize.F90 index 1b44bf69..b935ab44 100644 --- a/src/interface/mopac_api_initialize.F90 +++ b/src/interface/mopac_api_initialize.F90 @@ -53,7 +53,8 @@ nscf, na1, norbs, no_pKa, id, iflepo, nelecs, ndep, & escf, gnorm, E_disp, E_hb, E_hh, sz, ss2, step, density, press, stress, voigt, & sparkle, & ! logical flag for the presence of sparkles - atheat ! total atomic heat of formation + atheat, & ! total atomic heat of formation + keywrd_txt, keywrd_quoted, koment, title, refkey, allkey ! other text extracted from input files use MOZYME_C, only : nres, uni_res, refnuc use parameters_C, only : tore, & ! number of valence electrons per element ios, iop, iod, & ! number of s, p, and d valence electrons per element (data) @@ -263,6 +264,12 @@ module subroutine mopac_initialize(system) press = 0.d0 stress = 0.d0 voigt = 0.d0 + keywrd_txt = ' ' + keywrd_quoted = ' ' + koment = ' ' + title = ' ' + refkey = ' ' + allkey = ' ' ! initialize variables that need default values (Common_arrays_C) na = 0 nb = 0