Clean up tests

gpaw/test/__init__.py

@@ -337,6 +337,9 @@ tests = [
     'tpss.py',                              # ~18s
     'tddft/td_na2.py',                      # ~18s
     'exx/coarse.py',                        # ~18s
+    'exx/kpts.py',
+    'exx/double_cell.py',
+    'exx/derivs.py',
     'corehole/si.py',                       # ~18s
     'mgga/mgga_sc.py',                      # ~19s
     'Hubbard_U_Zn.py',                      # ~20s

gpaw/test/exx/h.py

-# flake8: noqa
-import numpy as np
-from ase import Atoms
-from gpaw import GPAW, PW, Davidson
-from gpaw.xc.hf import Hybrid
-from gpaw.xc.hybrid import HybridXC as H1
-
-k = 2
-L = 3.0
-a = Atoms('H',
-          #magmoms=[3],
-          cell=[L, L, 1],
-          pbc=(0, 0, 1))
-if k == 1:
-    a *= (1, 1, 2)
-# xc = Hybrid(xc='LDA', exx_fraction=0)
-# xc.name = 'LDA'
-# xc = Hybrid(None, 'LDA', 0.0, 0.0)
-
-D = np.linspace(1.005, 1.015, 7)
-E = []
-for d in D:
-    #a.positions[1, 0] = d
-    #a.center()#######################
-    es = Davidson(1)
-    es.keep_htpsit = True#False
-    #xc = Hybrid('EXX')
-    xc = Hybrid('PBE0')
-    # xc = H1('EXX')
-    a.calc = GPAW(
-        mode=PW(400, force_complex_dtype=True),
-        # h=0.12,
-        #setups='p1',
-        #setups='ae',
-        kpts={'size': (1, 1, k), 'gamma': True},
-        nbands=1,
-        eigensolver=es,
-        # eigensolver='rmm-diis',
-        # txt='h2.txt',
-        #xc='PBE',
-        xc=xc
-        )
-    e = a.get_potential_energy()
-    raise SystemExit
-    #a.calc.set(xc=xc)
-    #e = a.get_potential_energy()
-    E.append(e)
-    print(d, e)
-
-a = a[:1]
-a[0].magmom = 1
-es = Davidson(1)
-es.keep_htpsit = False
-# xc = Hybrid('EXX')
-xc = H1('EXX')
-a.calc = GPAW(
-    # mode=PW(500, force_complex_dtype=True),
-    h=0.12,
-    setups='ae',
-    nbands=1,
-    # eigensolver=es,
-    eigensolver='rmm-diis',
-    txt='h.txt',
-    xc=xc)
-e = a.get_potential_energy()
-print(2 * e - min(E))
-if 1:
-    import matplotlib.pyplot as plt
-    plt.plot(D, E)
-    plt.show()

gpaw/test/exx/k.py

-import sys
-# import numpy as np
-from ase import Atoms
-from gpaw import GPAW, PW, Davidson
-from gpaw.hybrids import HybridXC
-
-k = int(sys.argv[1])
-L = 8.0
-a = Atoms('H2',
-          cell=[L, L, L],
-          pbc=1)
-a.positions[1, 0] = 0.75
-a.center()
-es = Davidson(1)
-es.keep_htpsit = True
-xc = HybridXC('HSE06')
-a.calc = GPAW(
-    mode=PW(400, force_complex_dtype=True),
-    kpts={'size': (1, 1, k), 'gamma': not True},
-    symmetry='off',
-    nbands=1,
-    eigensolver=es,
-    xc=xc)
-e = a.get_potential_energy()

gpaw/test/exx/kpts.py

@@ -12,7 +12,7 @@ def test(kpts, setup, spinpol, symmetry):
                   setups=setup,
                   kpts=kpts,
                   spinpol=spinpol,
-                  #nbands=1,
+                  # nbands=1,
                   symmetry=symmetry,
                   txt=None,
                   xc='PBE')
@@ -26,51 +26,35 @@ def check(atoms, xc):
     xc1.initialize(c.density, c.hamiltonian, c.wfs, c.occupations)
     xc1.set_positions(c.spos_ac)
     e = xc1.calculate_energy()
-    # print(e)
     xc1.calculate_eigenvalues(0, 2, None)
-    # print('A', xc1.e_skn * Ha)
 
     xc2 = EXX(c, xc=xc, bands=(0, 2), txt=None)
     xc2.calculate()
     e0 = xc2.get_exx_energy()
     eps0 = xc2.get_eigenvalue_contributions()
-    # print('B', eps0)
     assert np.allclose(eps0, xc1.e_skn * Ha)
-    # print(e0, e[0] + e[1])
     assert np.allclose(e0, e[0] + e[1])
-    # print(xc1.description)
     ecv, evv, v_skn = xc1.test()
-    # print('C', v_skn)
     assert np.allclose(e0, ecv + evv)
-    #print(v_skn / eps0)
     assert np.allclose(v_skn, eps0)
 
 
 def main():
-    for spinpol in [False,
-                    True
-                    ]:
-        for setup in ['ae',
-                      'paw'
-                      ]:
-            for symmetry in ['off',
-                             {}]:
-                for kpts in [
-                    (1, 1, 1),
-                    (1, 1, 2),
-                    (1, 1, 3),
-                    (1, 1, 4),
-                    (2, 2, 1),
-                    [(0, 0, 0.5)],
-                    [(0, 0, 0), (0, 0, 0.5)]]:
+    for spinpol in [False, True]:
+        for setup in ['ae', 'paw']:
+            for symmetry in ['off', {}]:
+                for kpts in [(1, 1, 1),
+                             (1, 1, 2),
+                             (1, 1, 3),
+                             (1, 1, 4),
+                             (2, 2, 1),
+                             [(0, 0, 0.5)],
+                             [(0, 0, 0), (0, 0, 0.5)]]:
                     atoms = test(kpts, setup, spinpol, symmetry)
-                    for xc in ['EXX',
-                               'PBE0', 'HSE06'
-                               ]:
+                    for xc in ['EXX', 'PBE0', 'HSE06']:
                         print(spinpol, setup, symmetry, kpts, xc,
                               len(atoms.calc.wfs.mykpts))
                         check(atoms, xc)
-                    #break
 
 
 main()