diff --git a/src/apps/mp2/mp2.cc b/src/apps/mp2/mp2.cc index e0d6d638040..b15de2ba34c 100644 --- a/src/apps/mp2/mp2.cc +++ b/src/apps/mp2/mp2.cc @@ -80,8 +80,6 @@ int main(int argc, char** argv) { if (world.rank() == 0) printf("\nstarting at time %.1fs\n", wall_time()); - if (do_test) mp2.test(testfilename); - else { const double hf_energy=mp2.get_hf().value(); const double mp2_energy=mp2.value(); // const double mp2_energy=0.0; @@ -96,8 +94,7 @@ int main(int argc, char** argv) { printf("final hf/mp3/total energy %12.8f %12.8f %12.8f\n", hf_energy,mp3_energy,hf_energy+mp3_energy); } - } - } catch (std::exception& e) { + } catch (std::exception& e) { if (world.rank() == 0) { print("\ncaught an exception: \n", e.what()); diff --git a/src/madness/chem/CCPotentials.h b/src/madness/chem/CCPotentials.h index 13c09886758..18d4c227cd3 100644 --- a/src/madness/chem/CCPotentials.h +++ b/src/madness/chem/CCPotentials.h @@ -794,9 +794,9 @@ class CCPotentials { // update the intermediates void update_intermediates(const CC_vecfunction& t) { - g12.update_elements(mo_bra_, t); + g12->update_elements(mo_bra_, t); // g12.sanity(); - f12.update_elements(mo_bra_, t); + f12->update_elements(mo_bra_, t); // f12.sanity(); } diff --git a/src/madness/chem/mp2.cc b/src/madness/chem/mp2.cc index e9a867f8577..440b446ed94 100644 --- a/src/madness/chem/mp2.cc +++ b/src/madness/chem/mp2.cc @@ -708,13 +708,6 @@ double MP2::asymmetry(const real_function_6d& f, const std::string s) const { return diff; } -void MP2::test(const std::string filename) { - if (world.rank() == 0) - printf("starting coupling at time %8.1fs\n", wall_time()); - if (world.rank() == 0) - printf("ending coupling at time %8.1fs\n", wall_time()); -} - /// compute the matrix element /// scales quartically. I think I can get this down to cubically by diff --git a/src/madness/chem/mp2.h b/src/madness/chem/mp2.h index d58faadd827..2f1656b9861 100644 --- a/src/madness/chem/mp2.h +++ b/src/madness/chem/mp2.h @@ -507,8 +507,6 @@ class MP2 : public OptimizationTargetInterface, public QCPropertyInterface { double asymmetry(const real_function_6d& f, const std::string s) const; - void test(const std::string filename); - /// compute the matrix element /// scales quartically. I think I can get this down to cubically by diff --git a/src/madness/mra/mra.h b/src/madness/mra/mra.h index af7e2f1332c..5cca91c44b4 100644 --- a/src/madness/mra/mra.h +++ b/src/madness/mra/mra.h @@ -2138,7 +2138,6 @@ namespace madness { if (op.modified()) { - MADNESS_ASSERT(not op.is_slaterf12); ff.get_impl()->make_redundant(true); result = apply_only(op, ff, fence); ff.get_impl()->undo_redundant(false); @@ -2146,14 +2145,6 @@ namespace madness { } else { - // the slaterf12 function is - // 1/(2 mu) \int d1 (1 - exp(- mu r12)) f(1) - // = 1/(2 mu) (f.trace() - \int d1 exp(-mu r12) f(1) ) - // f.trace() is just a number - R ftrace=0.0; - if (op.is_slaterf12) ftrace=f.trace(); -// print("ftrace",ftrace); - // saves the standard() step, which is very expensive in 6D // Function fff=copy(ff); Function fff=(ff); @@ -2185,7 +2176,6 @@ namespace madness { } else { ff.standard(); } - if (op.is_slaterf12) result=(result-ftrace).scale(-0.5/op.mu()); } if (print_timings) result.print_size("result after reconstruction");