macis

ExaChem · Jul 28, 2023 · fc2c651 · fc2c651
1 parent 52ddb87
commit fc2c651
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Showing 6 changed files with 465 additions and 295 deletions.
diff --git a/exachem/cc/ccsd/ccsd_util.cpp b/exachem/cc/ccsd/ccsd_util.cpp
@@ -167,11 +167,12 @@ rest_cs(ExecutionContext& ec, const TiledIndexSpace& MO, Tensor<T>& d_r1, Tensor
   return {residual, energy};
 }
 
-void print_ccsd_header(const bool do_print) {
+void print_ccsd_header(const bool do_print, std::string mname) {
   if(do_print) {
+    if(mname.empty()) mname = "CCSD";
     const auto mksp = std::string(10, ' ');
     std::cout << std::endl << std::endl;
-    std::cout << " CCSD iterations" << std::endl;
+    std::cout << " " << mname << " iterations" << std::endl;
     std::cout << std::string(60, '-') << std::endl;
     std::cout << "  Iter     Residuum" << mksp << "Correlation" << mksp << "Time(s)" << std::endl;
     std::cout << std::string(60, '-') << std::endl;

diff --git a/exachem/cc/ccsd/ccsd_util.hpp b/exachem/cc/ccsd/ccsd_util.hpp
@@ -182,7 +182,7 @@ rest_cs(ExecutionContext& ec, const TiledIndexSpace& MO, Tensor<T>& d_r1, Tensor
         Tensor<T>& d_r2_residual, std::vector<T>& p_evl_sorted, T zshiftl, const TAMM_SIZE& noa,
         const TAMM_SIZE& nva, bool transpose = false, const bool not_spin_orbital = false);
 
-void print_ccsd_header(const bool do_print);
+void print_ccsd_header(const bool do_print, std::string mname = "");
 
 template<typename T>
 std::tuple<std::vector<T>, Tensor<T>, Tensor<T>, Tensor<T>, Tensor<T>, std::vector<Tensor<T>>,