correct MSD xml generated

PDoakORNL · Oct 1, 2021 · 3884a95 · 3884a95
1 parent 9b36461
commit 3884a95
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Showing 2 changed files with 25 additions and 8 deletions.
diff --git a/src/QMCTools/DiracParser.cpp b/src/QMCTools/DiracParser.cpp
@@ -841,6 +841,7 @@ void DiracParser::getCOSCI(std::istream& is)
           std::string tmp = core_occstr + currentWords[1] + virt_occstr;
           ci_occs.push_back(tmp);
           std::reverse(tmp.begin(), tmp.end());
+
         }
       }
       //finished reading CI coeffs for state
@@ -878,6 +879,8 @@ void DiracParser::getCOSCI(std::istream& is)
         found      = true;
         ci_nstates = CIalpha[0].size();
         ci_size    = CIcoeff.size();
+        ci_nca     = 0;
+        ci_nea     = NumberOfEls;
       }
       state_count++;
     }

diff --git a/src/QMCTools/QMCGaussianParserBase.cpp b/src/QMCTools/QMCGaussianParserBase.cpp
@@ -999,8 +999,13 @@ xmlNodePtr QMCGaussianParserBase::createMultiDeterminantSetCIHDF5()
     xmlNewProp(multislaterdet, (const xmlChar*)"optimize", (const xmlChar*)"yes");
   else
     xmlNewProp(multislaterdet, (const xmlChar*)"optimize", (const xmlChar*)"no");
-  xmlNewProp(multislaterdet, (const xmlChar*)"spo_up", (const xmlChar*)"spo-up");
-  xmlNewProp(multislaterdet, (const xmlChar*)"spo_dn", (const xmlChar*)"spo-dn");
+  if (isSpinor)
+    xmlNewProp(multislaterdet, (const xmlChar*)"spo_0", (const xmlChar*)"spo-up");
+  else
+  {
+    xmlNewProp(multislaterdet, (const xmlChar*)"spo_up", (const xmlChar*)"spo-up");
+    xmlNewProp(multislaterdet, (const xmlChar*)"spo_dn", (const xmlChar*)"spo-dn");
+  }
   xmlNodePtr detlist = xmlNewNode(NULL, (const xmlChar*)"detlist");
   std::ostringstream nstates, cisize, cinca, cincb, cinea, cineb, ci_thr;
   cisize << ci_size;
@@ -1012,10 +1017,18 @@ xmlNodePtr QMCGaussianParserBase::createMultiDeterminantSetCIHDF5()
   ci_thr << ci_threshold;
   xmlNewProp(detlist, (const xmlChar*)"size", (const xmlChar*)cisize.str().c_str());
   xmlNewProp(detlist, (const xmlChar*)"type", (const xmlChar*)"DETS");
-  xmlNewProp(detlist, (const xmlChar*)"nca", (const xmlChar*)cinca.str().c_str());
-  xmlNewProp(detlist, (const xmlChar*)"ncb", (const xmlChar*)cincb.str().c_str());
-  xmlNewProp(detlist, (const xmlChar*)"nea", (const xmlChar*)cinea.str().c_str());
-  xmlNewProp(detlist, (const xmlChar*)"neb", (const xmlChar*)cineb.str().c_str());
+  if (isSpinor)
+  {
+    xmlNewProp(detlist, (const xmlChar*)"nc0", (const xmlChar*)cinca.str().c_str());
+    xmlNewProp(detlist, (const xmlChar*)"ne0", (const xmlChar*)cinea.str().c_str());
+  }
+  else
+  {
+    xmlNewProp(detlist, (const xmlChar*)"nca", (const xmlChar*)cinca.str().c_str());
+    xmlNewProp(detlist, (const xmlChar*)"ncb", (const xmlChar*)cincb.str().c_str());
+    xmlNewProp(detlist, (const xmlChar*)"nea", (const xmlChar*)cinea.str().c_str());
+    xmlNewProp(detlist, (const xmlChar*)"neb", (const xmlChar*)cineb.str().c_str());
+  }
   xmlNewProp(detlist, (const xmlChar*)"nstates", (const xmlChar*)nstates.str().c_str());
   xmlNewProp(detlist, (const xmlChar*)"cutoff", (const xmlChar*)ci_thr.str().c_str());
   xmlNewProp(detlist, (const xmlChar*)"href", (const xmlChar*)h5file.c_str());
@@ -1758,8 +1771,8 @@ void QMCGaussianParserBase::dump(const std::string& psi_tag, const std::string&
         if (multideterminant)
         {
           xmlNodePtr spoupPtr = xmlNewNode(NULL, (const xmlChar*)"sposet");
-          xmlNodePtr spodnPtr = xmlNewNode(NULL, (const xmlChar*)"sposet");
           xmlNewProp(spoupPtr, (const xmlChar*)"basisset", (const xmlChar*)"LCAOBSet");
+          xmlNodePtr spodnPtr = xmlNewNode(NULL, (const xmlChar*)"sposet");
           xmlNewProp(spodnPtr, (const xmlChar*)"basisset", (const xmlChar*)"LCAOBSet");
           if (multidetH5)
           {
@@ -1776,7 +1789,8 @@ void QMCGaussianParserBase::dump(const std::string& psi_tag, const std::string&
             {
               createSPOSetsH5(spoupPtr, spodnPtr);
               xmlAddChild(detPtr, spoupPtr);
-              xmlAddChild(detPtr, spodnPtr);
+              if (!isSpinor)
+                xmlAddChild(detPtr, spodnPtr);
               xmlNodePtr multislaterdetPtr = NULL;
               if (usingCSF)
               {