set exp thresholds on the fly

Author: brianz98

forte/api/sparse_exp_api.cc

@@ -39,6 +39,8 @@ namespace forte {
 void export_SparseExp(py::module& m) {
     py::class_<SparseExp>(m, "SparseExp", "A class to compute the exponential of a sparse operator")
         .def(py::init<int, double>(), "maxk"_a = 19, "screen_thresh"_a = 1.0e-12)
+        .def("set_screen_thresh", &SparseExp::set_screen_thresh, "screen_thresh"_a)
+        .def("set_maxk", &SparseExp::set_maxk, "maxk"_a)
         .def("apply_op",
              py::overload_cast<const SparseOperator&, const SparseState&, double>(
                  &SparseExp::apply_op),

forte/api/sparse_fact_exp_api.cc

@@ -41,6 +41,7 @@ void export_SparseFactExp(py::module& m) {
         m, "SparseFactExp",
         "A class to compute the product exponential of a sparse operator using factorization")
         .def(py::init<double>(), "screen_thresh"_a = 1.0e-12)
+        .def("set_screen_thresh", &SparseFactExp::set_screen_thresh, "screen_thresh"_a)
         .def("apply_op", &SparseFactExp::apply_op, "sop"_a, "state"_a, "inverse"_a = false, "reverse"_a = false)
         .def("apply_antiherm", &SparseFactExp::apply_antiherm, "sop"_a, "state"_a,
              "inverse"_a = false, "reverse"_a = false);

forte/sparse_ci/sparse_exp.h

@@ -97,6 +97,10 @@ class SparseExp {
     SparseState apply_antiherm(const SparseOperatorList& sop, const SparseState& state,
                                double scaling_factor = 1.0);
 
+    void set_screen_thresh(double screen_thresh) { screen_thresh_ = screen_thresh; }
+
+    void set_maxk(int maxk) { maxk_ = maxk; }
+
   private:
     int maxk_ = 19;
     double screen_thresh_ = 1e-12;

forte/sparse_ci/sparse_fact_exp.h

@@ -90,6 +90,8 @@ class SparseFactExp {
     SparseState apply_antiherm(const SparseOperatorList& sop, const SparseState& state,
                                bool inverse, bool reverse = false);
 
+    void set_screen_thresh(double screen_thresh) { screen_thresh_ = screen_thresh; }
+
   private:
     double screen_thresh_;
 };