Start implementing 'additional exponent' for JANPA output

[molby/Molby.git] / MolLib / Molecule.c

diff --git a/MolLib/Molecule.c b/MolLib/Molecule.c
index 0dd48b1..4672586 100755 (executable)
--- a/MolLib/Molecule.c
+++ b/MolLib/Molecule.c
@@ -1757,7 +1757,7 @@ MoleculeLoadMbsfFile(Molecule *mp, const char *fname, char **errbuf)
                                        s_append_asprintf(errbuf, "line %d: the atom index (%d) is out of range", lineNumber, ibuf[1]);
                                        goto err_exit;
                                }
-                               MoleculeAddGaussianOrbitalShell(mp, ibuf[1], ibuf[2], ibuf[0]);
+                               MoleculeAddGaussianOrbitalShell(mp, ibuf[1], ibuf[2], ibuf[0], 0);
                                i = ibuf[0];
                                while (ReadLine(buf, sizeof buf, fp, &lineNumber) > 0) {
                                        if (buf[0] == '!')
@@ -2710,7 +2710,7 @@ MoleculeLoadShelxFile(Molecule *mp, const char *fname, char **errbuf)
 
 /*  Add one gaussian orbital shell information (not undoable)  */
 int
-MoleculeAddGaussianOrbitalShell(Molecule *mol, Int a_idx, Int sym, Int nprims)
+MoleculeAddGaussianOrbitalShell(Molecule *mol, Int a_idx, Int sym, Int nprims, Int add_exp)
 {
        BasisSet *bset;
        ShellInfo *shellp;
@@ -2747,6 +2747,7 @@ MoleculeAddGaussianOrbitalShell(Molecule *mol, Int a_idx, Int sym, Int nprims)
                shellp->m_idx = 0;
                shellp->p_idx = 0;
        }
+    shellp->add_exp = add_exp;
        /*  Update the number of components (if not yet determined)  */
        if (bset->ncomps < shellp->m_idx + shellp->ncomp)
                bset->ncomps = shellp->m_idx + shellp->ncomp;