Merge pull request #3799 from ye-luo/change-twist-precedence

Make twist attribute taking precedence over twistnum.

docs/hamiltonianobservable.rst

@@ -1682,7 +1682,7 @@ Additional information:
   :caption: Example ``sposet`` initialization for density matrix use.  Occupied and virtual orbital sets are created separately, then joined (``basis="spo_u spo_uv"``).
   :name: Listing 39
 
-  <sposet_builder type="bspline" href="../dft/pwscf_output/pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" meshfactor="1.0" gpu="no" precision="single">
+  <sposet_builder type="bspline" href="../dft/pwscf_output/pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" meshfactor="1.0" gpu="no" precision="single">
     <sposet type="bspline" name="spo_u"  group="0" size="4"/>
     <sposet type="bspline" name="spo_d"  group="0" size="2"/>
     <sposet type="bspline" name="spo_uv" group="0" index_min="4" index_max="10"/>
@@ -1692,7 +1692,7 @@ Additional information:
   :caption: Example ``sposet`` initialization for density matrix use. Density matrix orbital basis created separately (``basis="dm_basis"``).
   :name: Listing 40
 
-  <sposet_builder type="bspline" href="../dft/pwscf_output/pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" meshfactor="1.0" gpu="no" precision="single">
+  <sposet_builder type="bspline" href="../dft/pwscf_output/pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" meshfactor="1.0" gpu="no" precision="single">
     <sposet type="bspline" name="spo_u"  group="0" size="4"/>
     <sposet type="bspline" name="spo_d"  group="0" size="2"/>
     <sposet type="bspline" name="dm_basis" size="50" spindataset="0"/>

docs/intro_wavefunction.rst

@@ -124,7 +124,7 @@ determinants.
   :caption: Deprecated input style.
   :name: spo.singledet.old.xml
 
-  <determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="2 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="double">
+  <determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="2 0 0 0 1 0 0 0 1" source="ion0" meshfactor="1.0" precision="double">
      <slaterdeterminant>
         <determinant id="updet" size="8">
            <occupation mode="ground" spindataset="0"/>
@@ -142,7 +142,7 @@ After updating the input style.
   :name: spo.singledet.xml
 
   <!-- all the attributes are moved from determinantset.-->
-  <sposet_collection type="einspline" href="pwscf.pwscf.h5" tilematrix="2 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="double">
+  <sposet_collection type="einspline" href="pwscf.pwscf.h5" tilematrix="2 0 0 0 1 0 0 0 1" source="ion0" meshfactor="1.0" precision="double">
     <!-- all the attributes and contents are moved from determinant.  Change 'id' tag to 'name' tag.
          Need only one sposet for unpolarized calculation.-->
     <sposet name="spo-ud" size="8">
@@ -221,7 +221,7 @@ The input xml block for the spline SPOs is given in :ref:`spline.spo.xml`. A lis
   :name: spline.spo.xml
 
   <sposet_collection type="bspline" source="i" href="pwscf.h5"
-                  tilematrix="1 1 3 1 2 -1 -2 1 0" twistnum="-1" gpu="yes" meshfactor="0.8"
+                  tilematrix="1 1 3 1 2 -1 -2 1 0" gpu="yes" meshfactor="0.8"
                   twist="0  0  0" precision="double">
     <sposet name="spo-up" size="208">
       <occupation mode="ground" spindataset="0"/>
@@ -297,9 +297,15 @@ Additional information:
     calculations. Use with caution!
 
 - twistnum
-    If positive, it is the index. We recommend not taking
-    this way since the indexing might show some uncertainty. If negative,
-    the super twist is referred by ``twist``.
+    We recommend not using it in the input because the ordering of orbitals
+    depends on how they are being stored in the h5 file. ``twistnum`` gets
+    ignored if ``twist`` exists in the input. If positive, it is the index.
+    If negative, the super twist is referred by ``twist``. This input
+    parameter is kept only for keeping old input files working.
+
+- twist
+    The twist angle. If neither ``twist`` nor ``twistnum`` is provided,
+    Take Gamma point, (0, 0, 0).
 
 - save_coefs
     If yes, dump the real-space B-spline coefficient
@@ -637,7 +643,7 @@ To enable hybrid orbital representation, the input XML needs to see the tag ``hy
   :name: Listing 6
 
   <sposet_collection type="bspline" source="i" href="pwscf.h5"
-                tilematrix="1 1 3 1 2 -1 -2 1 0" twistnum="-1" gpu="yes" meshfactor="0.8"
+                tilematrix="1 1 3 1 2 -1 -2 1 0" gpu="yes" meshfactor="0.8"
                 twist="0  0  0" precision="single" hybridrep="yes">
     ...
   </sposet_collection>

src/QMCWaveFunctions/BsplineFactory/BsplineReaderBase.cpp

@@ -126,7 +126,7 @@ std::unique_ptr<SPOSet> BsplineReaderBase::create_spline_set(int spin, xmlNodePt
   BandInfoGroup vals;
   vals.TwistIndex = fullband[0].TwistIndex;
   vals.GroupID    = 0;
-  vals.myName     = make_bandgroup_name(mybuilder->getName(), spin, mybuilder->TwistNum, mybuilder->TileMatrix, 0, ns);
+  vals.myName = make_bandgroup_name(mybuilder->getName(), spin, mybuilder->twist_num_, mybuilder->TileMatrix, 0, ns);
   vals.selectBands(fullband, 0, ns, false);
 
   return create_spline_set(spin, vals);
@@ -151,7 +151,7 @@ std::unique_ptr<SPOSet> BsplineReaderBase::create_spline_set(int spin, xmlNodePt
   BandInfoGroup vals;
   vals.TwistIndex = fullband[0].TwistIndex;
   vals.GroupID    = 0;
-  vals.myName     = make_bandgroup_name(mybuilder->getName(), spin, mybuilder->TwistNum, mybuilder->TileMatrix,
+  vals.myName     = make_bandgroup_name(mybuilder->getName(), spin, mybuilder->twist_num_, mybuilder->TileMatrix,
                                         input_info.min_index(), input_info.max_index());
   vals.selectBands(fullband, spo2band[spin][input_info.min_index()], input_info.max_index() - input_info.min_index(),
                    false);
@@ -193,7 +193,7 @@ void BsplineReaderBase::initialize_spo2band(int spin,
   if (comm->rank())
     return;
 
-  std::string aname = make_bandinfo_filename(mybuilder->getName(), spin, mybuilder->TwistNum, mybuilder->TileMatrix,
+  std::string aname = make_bandinfo_filename(mybuilder->getName(), spin, mybuilder->twist_num_, mybuilder->TileMatrix,
                                              comm->getGroupID());
   aname += ".bandinfo.dat";
 

src/QMCWaveFunctions/EinsplineSetBuilder.h

@@ -151,11 +151,6 @@ class EinsplineSetBuilder : public SPOSetBuilder
    */
   std::unique_ptr<SPOSet> createSPOSetFromXML(xmlNodePtr cur) override;
 
-  /** a specific but clean code path in createSPOSetFromXML, for PBC, double, ESHDF
-   * @param cur the current xml node
-   */
-  void set_metadata(int numOrbs, int TwistNum_inp, bool skipChecks = false);
-
   /** initialize with the existing SPOSet */
   std::unique_ptr<SPOSet> createSPOSet(xmlNodePtr cur, SPOSetInputInfo& input_info) override;
 
@@ -218,9 +213,8 @@ class EinsplineSetBuilder : public SPOSetBuilder
   /////////////////////////////
   // Twist angle information //
   /////////////////////////////
-  // This stores which "true" twist number I am using
-  int TwistNum;
-  TinyVector<double, OHMMS_DIM> givenTwist;
+  // The "true" twist number after analyzing twistnum, twist XML input and h5
+  int twist_num_;
   std::vector<TinyVector<double, OHMMS_DIM>> TwistAngles;
   //     integer index of sym operation from the irreducible brillion zone
   std::vector<int> TwistSymmetry;
@@ -244,8 +238,6 @@ class EinsplineSetBuilder : public SPOSetBuilder
   inline bool TwistPair(PosType a, PosType b);
   // This maps a 3-integer twist index into the twist number in the file
   std::map<TinyVector<int, OHMMS_DIM>, int, Int3less> TwistMap;
-  //void AnalyzeTwists();
-  void AnalyzeTwists2();
   void TileIons();
   void OccupyBands(int spin, int sortBands, int numOrbs, bool skipChecks = false);
   void OccupyBands_ESHDF(int spin, int sortBands, int numOrbs);
@@ -306,12 +298,32 @@ class EinsplineSetBuilder : public SPOSetBuilder
   int particle_hole_pairs;
   bool makeRotations;
 
+protected:
   /** broadcast SortBands
    * @param N number of state
    * @param root true if it is the i/o node
    * @return true, if core is found
    */
   bool bcastSortBands(int splin, int N, bool root);
+
+  /** a specific but clean code path in createSPOSetFromXML, for PBC, double, ESHDF
+   * @param cur the current xml node
+   */
+  void set_metadata(int numOrbs,
+                    int twist_num_inp,
+                    const TinyVector<double, OHMMS_DIM>& twist_inp,
+                    bool skipChecks = false);
+
+  /** analyze twists of orbitals in h5 and determinine twist_num_
+   * @param twist_num_inp twistnum XML input
+   * @param twist_inp twst XML input
+   */
+  void AnalyzeTwists2(const int twist_num_inp, const TinyVector<double, OHMMS_DIM>& twist_inp);
+
+  /// twistnum_inp == -9999 to indicate no given input after parsing XML
+  static constexpr int TWISTNUM_NO_INPUT = -9999;
+  /// twist_inp[i] <= -9999 to indicate no given input after parsing XML
+  static constexpr double TWIST_NO_INPUT = -9999;
 };
 
 } // namespace qmcplusplus