Added new dynamics control parameter assum_always_consistent

src/dyn/Dynamics.cpp

@@ -1163,7 +1163,8 @@ void propagate_electronic(dyn_variables& dyn_var, nHamiltonian* Ham, nHamiltonia
     FullPivLU_inverse(P, T_new);
     T_new = orthogonalized_T( T_new );
 
-
+    if(prms.assume_always_consistent){ T_new.identity(); }
+
 
   if(rep==0){  // diabatic
     CMATRIX Hvib(ham->ndia, ham->ndia);

src/dyn/dyn_control_params.cpp

@@ -100,6 +100,7 @@ dyn_control_params::dyn_control_params(){
   dt = 41.0;
   num_electronic_substeps = 1;
   electronic_integrator = 0;
+  assume_always_consistent = 0;
 }
 
 
@@ -169,6 +170,7 @@ dyn_control_params::dyn_control_params(const dyn_control_params& x){
   dt = x.dt;
   num_electronic_substeps = x.num_electronic_substeps;
   electronic_integrator = x.electronic_integrator;
+  assume_always_consistent = x. assume_always_consistent;
 
   decoherence_rates = new MATRIX(x.decoherence_rates->n_rows, x.decoherence_rates->n_cols);  
   *decoherence_rates = *x.decoherence_rates;
@@ -353,6 +355,7 @@ void dyn_control_params::set_parameters(bp::dict params){
     else if(key=="dt") { dt = bp::extract<double>(params.values()[i]);  }
     else if(key=="num_electronic_substeps") { num_electronic_substeps = bp::extract<int>(params.values()[i]);  }
     else if(key=="electronic_integrator"){ electronic_integrator = bp::extract<int>(params.values()[i]); }
+    else if(key=="assume_always_consistent"){  assume_always_consistent = bp::extract<int>(params.values()[i]); }
 
   }// for i
 

src/dyn/dyn_control_params.h

@@ -617,7 +617,7 @@ class dyn_control_params{
   /**
     the method for electronic TD-SE integration:
 
-    tdse_rep = 0 (diabatic): 1** - with NBRA
+    rep_tdse = 0 (diabatic): 1** - with NBRA
 
         -1              - No propagation
 
@@ -626,7 +626,7 @@ class dyn_control_params{
          2              - based on modified QTAG propagator (Z at two times)
          3              - non-Hermitian integrator with 2-point Hvib_dia
     
-    tdse_rep = 1 (adiabatic):  1** - with NBRA
+    rep_tdse = 1 (adiabatic):  1** - with NBRA
 
         -1              -  No propagation
 
@@ -646,11 +646,18 @@ class dyn_control_params{
         15              -  same as 5, but with rotations
 
 
-
   */
   int electronic_integrator;
 
-
+
+  /**
+    If set to True (1), we will force the reprojection matrix T_new to be the identity matrix. This effectively
+    removes basis-reprojection (local diabatization) approach and turns on the "naive" approach where
+    no trivial crossings exist.
+    Default: No (0) - we do want to use the LD approaches by default.
+    If Yes (1), one may need to turn on additional state tracking and phase correction methods
+  */
+  int assume_always_consistent;
 
 
 

src/dyn/libdyn.cpp

@@ -117,7 +117,8 @@ void export_dyn_control_params_objects(){
       .def_readwrite("constrained_dofs", &dyn_control_params::constrained_dofs)
       .def_readwrite("dt", &dyn_control_params::dt)
       .def_readwrite("num_electronic_substeps", &dyn_control_params::num_electronic_substeps)
-
+      .def_readwrite("electronic_integrator", &dyn_control_params::electronic_integrator)
+      .def_readwrite("assume_always_consistent", &dyn_control_params::assume_always_consistent)
 
       .def("sanity_check", expt_sanity_check_v1)
       .def("set_parameters", expt_set_parameters_v1)