add freq_range option input

ahurta92 · Jul 1, 2024 · cbe3d84 · cbe3d84
1 parent bc151ce
commit cbe3d84
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Showing 2 changed files with 19 additions and 1 deletion.
diff --git a/src/apps/molresponse/response_coordinator2/resources/inputs/freq_input.json b/src/apps/molresponse/response_coordinator2/resources/inputs/freq_input.json
@@ -0,0 +1,18 @@
+{
+ "dft": {
+ "k": 7,
+ "aobasis": "sto-3g",
+ "econv": 1.0000e-05,
+ "protocol": [1e-4,1e-6,1e-8]
+ },
+ "response": {
+ "first_order": true,
+ "kain": true,
+ "dipole": true,
+ "maxsub": 10,
+ "maxiter": 10,
+ "omega": 0.0,
+ "protocol": [1e-4,1e-6,1e-8]
+ "freq_range" [0.0, 0.056,0.1]
+ }
+}
diff --git a/src/apps/molresponse/response_coordinator2/test_coordinator.cpp b/src/apps/molresponse/response_coordinator2/test_coordinator.cpp
@@ -118,7 +118,7 @@ TEST_CASE("Define parameters with input and mol file separately") {
  std::cout.precision(6);
 
  path input_json("resources/inputs/input.json");
- path mol_input("resources/molecules/H2O.mol");
+ path mol_input("resources/molecules/H2.mol");
 
 
  ParameterManager params(world, input_json, mol_input);