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Re-initialize text extracted from input files during diskless API calls #223

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Nov 11, 2024
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Re-initialize text extracted from input files during diskless API calls #223

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9 changes: 8 additions & 1 deletion src/interface/mopac_api_initialize.F90
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Original file line number Diff line number Diff line change
Expand Up @@ -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)
Expand Down Expand Up @@ -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
Expand Down