Merge pull request #134 from issp-center-dev/develop

For releasing 3.4.0

.github/workflows/ci.yml

@@ -1,4 +1,4 @@
-name: Run all tests
+name: Run tests with triqs
 on: [push, pull_request]
 jobs:
   all-tests:

.github/workflows/ci_dcorelib.yml

@@ -1,4 +1,4 @@
-name: Build/test suite
+name: Run tests with dcorelib
 on: [push, pull_request]
 jobs:
   build:
@@ -19,6 +19,11 @@ jobs:
 
     steps:
       - uses: actions/checkout@v2
+      - name: apt
+        if: ${{ runner.os == 'Linux' }}
+        run: |
+          sudo apt update
+          sudo apt install liblapack-dev openmpi-bin libopenmpi-dev libscalapack-openmpi-dev
       - uses: mpi4py/setup-mpi@v1
 
       - name: Set up python ${{ matrix.python }}
@@ -35,8 +40,27 @@ jobs:
         run: |
           pip install .[dev]
 
+      - name: make workspace [HPhi]
+        run: |
+          pwd
+          cmake -E make_directory ${{runner.workspace}}/HPhi/build
+
+      - name: download [HPhi]
+        working-directory: ${{runner.workspace}}/HPhi
+        run: |
+          wget https://github.com/issp-center-dev/HPhi/releases/download/v3.5.0/HPhi-3.5.0.tar.gz
+          tar zxvf HPhi-3.5.0.tar.gz
+
+      - name: cmake [HPhi]
+        working-directory: ${{runner.workspace}}/HPhi/build
+        shell: bash
+        run: |
+          cmake -DCMAKE_VERBOSE_MAKEFILE=ON $GITHUB_WORKSPACE ../HPhi-3.5.0 -DCMAKE_INSTALL_PREFIX=${{runner.workspace}}/HPhi
+          make install
+
       - name: Test with pytest
         run: |
           export DCORE_TRIQS_COMPAT=1
+          export PATH=${{runner.workspace}}/HPhi/bin:$PATH
           pytest tests/non-mpi/*/*.py
-          mpirun -np 2 pytest tests/mpi/*/*.py
+          mpirun -np 2 pytest tests/mpi/*/*.py

setup.py

@@ -47,7 +47,7 @@
         # Import h5py imports mpi4py automatically.
         'h5py!=2.10.0',
         'toml>=0.10',
-        'dcorelib>=0.7.1',
+        'dcorelib>=0.9.1',
         'sympy',
         ],
 

src/dcore/dcore_bse.py

@@ -482,7 +482,7 @@ def calc_num_flavors(_ish):
             print(" skip")
             return
 
-        Gloc_iw_sh, _ = self.calc_Gloc()
+        Gloc_iw_sh, _, _ = self.calc_Gloc()
         solver_name = self._params['impurity_solver']['name']
 
         # generate sampling points of Matsubara frequencies

src/dcore/dcore_post.py

@@ -134,7 +134,7 @@ def calc_Sigma_w(self, mesh):
         solver_name = self._params['impurity_solver']['name']
         Solver = impurity_solvers.solver_classes[solver_name]
         if Solver.is_gf_realomega_available():
-            Gloc_iw_sh, _ = self.calc_Gloc()
+            Gloc_iw_sh, _, _ = self.calc_Gloc()
             _, _, sigma_w = self.solve_impurity_models(Gloc_iw_sh, -1, mesh)
             return sigma_w
         else:

src/dcore/dmft_core.py

@@ -615,7 +615,7 @@ def calc_Gloc(self):
             diff = make_hermite_conjugate(g)
             if diff > 1e-8:
                 print('Warning Gloc_iw at ish {} is not hermite conjugate: {}'.format(ish, diff))
-        return r['Gloc_iw_sh'], r['dm_sh']
+        return r['Gloc_iw_sh'], r['dm_sh'], r['total_charge']
 
 
     def print_density_matrix(self, dm_sh, smoment_sh):
@@ -821,7 +821,10 @@ def print_time(comment):
             sys.stdout.flush()
 
             # Compute Gloc_iw where the chemical potential is adjusted if needed
-            Gloc_iw_sh, dm_sh = self.calc_Gloc()
+            Gloc_iw_sh, dm_sh, total_charge = self.calc_Gloc()
+            print("\n  Total charge : %.6f" % total_charge)
+            self._quant_to_save_history['total_charge'] = total_charge
+
             smoment_sh = spin_moments_sh(dm_sh)
             self.print_density_matrix(dm_sh, smoment_sh)
             self._quant_to_save_history['density_matrix'] = dm_sh

src/dcore/impurity_solvers/__init__.py

@@ -5,6 +5,8 @@
 from .null_solver import NullSolver
 from .alps_cthyb_seg import ALPSCTHYBSEGSolver
 from .pomerol import PomerolSolver
+from .hphi import HPhiSolver
+from .jo_cthyb_seg import JOCTHYBSEGSolver
 from .base import compute_basis_rot
 
 solver_classes = {
@@ -15,4 +17,6 @@
     'null': NullSolver,
     'ALPS/cthyb-seg': ALPSCTHYBSEGSolver,
     'pomerol': PomerolSolver,
+    'HPhi': HPhiSolver,
+    'JO/cthyb-seg': JOCTHYBSEGSolver,
 }

src/dcore/impurity_solvers/alps_cthyb.py

@@ -299,9 +299,9 @@ def conv(i):
             G_l = make_block_gf(GfLegendre, self.gf_struct, self.beta, n_points=Nl)
             assign_from_numpy_array_legendre(G_l, gl_data, self.block_names)
 
-            # G_iw with 1/iwn tail
+            # G_iw
             for name in self.block_names:
-                self._Gimp_iw[name] << LegendreToMatsubara(G_l[name])
+                legendre_to_matsubara(G_l[name], self._Gimp_iw[name])
             make_hermite_conjugate(self._Gimp_iw)
 
             # Two-particle GF