comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-29 06:35:39 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

added dplot python wrapper

Browse source
This commit is contained in:
Ken Lopata 2016-08-17 21:50:49 +00:00
parent 125e29d5e0
commit 2e40c54601
1 changed files with 17 additions and 0 deletions
Download patch file Download diff file Expand all files Collapse all files

17
src/python/nwchem_wrap.c
View file

@ -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},