diff --git a/src/python/nwchem_wrap.c b/src/python/nwchem_wrap.c index 4368c12473..8dab9171d8 100644 --- a/src/python/nwchem_wrap.c +++ b/src/python/nwchem_wrap.c @@ -34,6 +34,7 @@ extern void ga_pgroup_igop_(Integer *,Integer *,Integer *,Integer *,char *); #define task_saddle_ TASK_SADDLE #define task_freq_ TASK_FREQ #define task_hessian_ TASK_HESSIAN +#define dplot_ DPLOT #define util_sggo_ UTIL_SGGO #define util_sgend_ UTIL_SGEND #define util_sgroup_numgroups_ UTIL_SGROUP_NUMGROUPS @@ -52,6 +53,7 @@ extern Integer FATR task_coulomb_ref_(const Integer *); extern Integer FATR task_saddle_(const Integer *); extern Integer FATR task_freq_(const Integer *); extern Integer FATR task_hessian_(const Integer *); +extern Integer FATR dplot_(const Integer *); // Changed to add last argument extern void FATR util_sggo_(const Integer *, const Integer *, const Integer *, const Integer*, const Integer*); extern void FATR util_sgend_(const Integer *); @@ -997,6 +999,20 @@ static PyObject *wrap_task_hessian(PyObject *self, PyObject *args) return Py_None; } +// DPLOT wrapper. Requires no theory, only rtdb handle +static PyObject *wrap_dplot(PyObject *self, PyObject *args) +{ + + if (!dplot_(&rtdb_handle)){ + PyErr_SetString(NwchemError, "dplot: failed"); + return NULL; + } + + Py_INCREF(Py_None); + return Py_None; +} + + static PyObject *wrap_task_freq(PyObject *self, PyObject *args) { char *theory; @@ -1695,6 +1711,7 @@ static struct PyMethodDef nwchem_methods[] = { {"task_lstress", wrap_task_lstress, 0}, {"task_optimize", wrap_task_optimize, 0}, {"task_hessian", wrap_task_hessian, 0}, + {"dplot", wrap_dplot, 0}, {"task_saddle", wrap_task_saddle, 0}, {"task_freq", wrap_task_freq, 0}, {"task_coulomb", wrap_task_coulomb, 0},