minor changes

m-a-d-n-e-s-s · Jul 19, 2023 · 2a14224 · 2a14224
1 parent b4a6851
commit 2a14224
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Showing 8 changed files with 14 additions and 11 deletions.
diff --git a/src/apps/cc2/cc2.cc b/src/apps/cc2/cc2.cc
@@ -76,8 +76,13 @@ int main(int argc, char **argv) {
 
         std::shared_ptr<Nemo> nemo(new Nemo(world, parser));
         nemo->param.set_derived_value("print_level", 2);
+        nemo->get_calc()->param.set_derived_value("print_level", 2);
         nemo->param.set_derived_value("k", 5);
         nemo->get_calc()->param.set_derived_value("k", 5);
+        nemo->param.set_derived_value<std::string>("localize", "canon");
+        nemo->get_calc()->param.set_derived_value<std::string>("localize", "canon");
+        nemo->param.set_derived_values(nemo->molecule(),nemo->get_calc()->aobasis,parser);
+        nemo->get_calc()->param.set_derived_values(nemo->molecule(),nemo->get_calc()->aobasis,parser);
         CC2 cc2(world, parser, nemo);
 
         std::shared_ptr<SCF> calc = nemo->get_calc();
@@ -86,6 +91,8 @@ int main(int argc, char **argv) {
             cc2.parameters.print("cc2","end");
             print("\n");
             calc->param.print("dft","end");
+            print("\n");
+            cc2.tdhf->get_parameters().print("response","end");
         }
         double hf_energy = nemo->value();
         if (world.rank() == 0)

diff --git a/src/madness/chem/CC2.cc b/src/madness/chem/CC2.cc
@@ -38,7 +38,7 @@ CC2::solve() {
 
     double mp2_energy, cc2_energy;
 
-    bool need_tdhf=(ctype==CT_TDHF or ctype==CT_LRCC2 or ctype==CT_CISPD or ctype==CT_ADC2 or ctype==CT_LRCCS);
+    bool need_tdhf=parameters.response();
     bool need_mp2=(ctype==CT_MP2 or ctype==CT_CISPD or ctype==CT_ADC2);
     bool need_cc2=(ctype==CT_LRCC2 or ctype==CT_CC2);
 

diff --git a/src/madness/chem/CC2.h b/src/madness/chem/CC2.h
@@ -59,7 +59,6 @@ class CC2 : public OptimizationTargetInterface, public QCPropertyInterface {
         parameters.sanity_check(world);
 
         tdhf.reset(new TDHF(world,parser,nemo));
-        tdhf->get_parameters().print("response","end");
 
     }
 

diff --git a/src/madness/chem/CCPotentials.h b/src/madness/chem/CCPotentials.h
@@ -795,9 +795,9 @@ class CCPotentials {
     // update the intermediates
     void update_intermediates(const CC_vecfunction& t) {
         g12.update_elements(mo_bra_, t);
-        g12.sanity();
+//        g12.sanity();
         f12.update_elements(mo_bra_, t);
-        f12.sanity();
+//        f12.sanity();
     }
 
     /// clear stored potentials

diff --git a/src/madness/chem/CCStructures.cc b/src/madness/chem/CCStructures.cc
@@ -200,6 +200,8 @@ CCIntermediatePotentials::insert(const vector_real_function_3d& potential, const
 void CCParameters::set_derived_values() {
     if (not kain()) set_derived_value("kain_subspace",std::size_t(0));
 
+    if (response()==true) set_derived_value("excitations",std::vector<std::size_t>({0}));
+
     // set all parameters that were not explicitly given
     set_derived_value("tight_thresh_6d",thresh_6D()*0.1);
     set_derived_value("thresh_3d",thresh_6D()*0.01);

diff --git a/src/madness/chem/CCStructures.h b/src/madness/chem/CCStructures.h
@@ -312,6 +312,7 @@ struct CCParameters : public QCCalculationParametersBase {
         MADNESS_EXCEPTION("faulty CalcType", 1);
     }
 
+    bool response() const {return calc_type()==CT_ADC2 or calc_type()==CT_CISPD or calc_type()==CT_LRCC2 or calc_type()==CT_LRCCS;}
     double lo() const { return get<double>("lo"); }
 
     double dmin() const { return get<double>("dmin"); }

diff --git a/src/madness/chem/TDHF.cc b/src/madness/chem/TDHF.cc
@@ -77,15 +77,9 @@ void TDHF::initialize() {
                     + std::to_string(parameters.thresh()) + " and Reference thresh=" + std::to_string(old_thresh)
                     + ". Be careful, reference should be tight");
     }
-    FunctionDefaults<3>::set_thresh(parameters.thresh());
-    msg << "MRA Threshold is set to: " << FunctionDefaults<3>::get_thresh()
-        << " with k=" << FunctionDefaults<3>::get_k() << "\n";
-
-
     symmetry_projector = get_nemo()->get_symmetry_projector();
     // do not normalize the x vectors individually!
     symmetry_projector.set_lindep(1.e-2).set_orthonormalize_irreps(false).set_verbosity(0);
-    symmetry_projector.print_info(world);
     check_consistency();
 
 }

diff --git a/src/madness/chem/nemo.cc b/src/madness/chem/nemo.cc
@@ -372,7 +372,7 @@ double Nemo::solve(const SCFProtocol& proto) {
             tensorT fock_offdiag=copy(fock);
             for (int i=0; i<fock.dim(0); ++i) fock_offdiag(i,i)=0.0;
             double max_fock_offidag=fock_offdiag.absmax();
-            if (world.rank()==0) print("F max off-diagonal  ",max_fock_offidag);
+            if (world.rank()==0 and param.print_level()>3) print("F max off-diagonal  ",max_fock_offidag);
 
             // canonicalize the orbitals, rotate subspace and potentials
             tensorT overlap = matrix_inner(world, R2nemo, nemo, true);