abacus: fix bug in reading nspin2 results

deepmodeling · Nov 25, 2024 · ba4cb93 · ba4cb93
1 parent 5916b4f
commit ba4cb93
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Showing 4 changed files with 71 additions and 4 deletions.
diff --git a/dpdata/abacus/scf.py b/dpdata/abacus/scf.py
@@ -478,14 +478,20 @@ def get_mag_force(outlines):
             j = i + 2
             mag = []
             while "-------------------------" not in outlines[j]:
-                mag.append([float(ii) for ii in outlines[j].split()[1:]])
+                imag = [float(ii) for ii in outlines[j].split()[1:]]
+                if len(imag) == 1:
+                    imag = [0, 0, imag[0]]
+                mag.append(imag)
                 j += 1
             mags.append(mag)
         if "Magnetic force (eV/uB)" in line:
             j = i + 2
             magforce = []
             while "-------------------------" not in outlines[j]:
-                magforce.append([float(ii) for ii in outlines[j].split()[1:]])
+                imagforce = [float(ii) for ii in outlines[j].split()[1:]]
+                if len(imagforce) == 1:
+                    imagforce = [0, 0, imagforce[0]]
+                magforce.append(imagforce)
                 j += 1
             magforces.append(magforce)
     return np.array(mags), np.array(magforces)

diff --git a/tests/abacus.spin/INPUT b/tests/abacus.spin/INPUT
@@ -1,5 +1,5 @@
 INPUT_PARAMETERS
-suffix	ABACUS
+suffix	ABACUS-nspin2
 calculation	scf
 ecutwfc	100
 scf_thr	1e-07
@@ -14,7 +14,7 @@ basis_type	lcao
 symmetry	0
 noncolin	1
 lspinorb	0
-nspin	4
+nspin	2
 out_mul	true
 sc_mag_switch	1
 decay_grad_switch	1

diff --git a/tests/abacus.spin/INPUT.scf.nspin2 b/tests/abacus.spin/INPUT.scf.nspin2
@@ -0,0 +1,27 @@
+INPUT_PARAMETERS
+suffix	ABACUS-nspin2
+calculation	scf
+ecutwfc	100
+scf_thr	1e-07
+scf_nmax	100
+out_chg	0
+smearing_method	gauss
+smearing_sigma	0.01
+mixing_type	broyden
+mixing_ndim	10
+ks_solver	genelpa
+basis_type	lcao
+symmetry	0
+noncolin	1
+lspinorb	0
+nspin	2
+out_mul	true
+sc_mag_switch	1
+decay_grad_switch	1
+sc_thr	1e-07
+sc_scf_thr	1e-09
+nsc	100
+nsc_min	2
+alpha_trial	0.01
+sccut	3
+cal_force	1
diff --git a/tests/test_abacus_spin.py b/tests/test_abacus_spin.py
@@ -49,6 +49,40 @@ def test_scf(self):
         np.testing.assert_almost_equal(
             data["force_mags"], sys2.data["force_mags"], decimal=8
         )
+
+    def test_scf_nspin2(self):
+        os.system("cp abacus.spin/INPUT.scf.nspin2 abacus.spin/INPUT")
+        mysys = dpdata.LabeledSystem("abacus.spin", fmt="abacus/scf")
+        data = mysys.data
+        self.assertAlmostEqual(data["energies"][0], -6818.719409466637)
+        np.testing.assert_almost_equal(
+            data["spins"][0],
+            [
+                [0,0,2.4000001004],
+                [0,0,2.3999994597],
+            ],
+            decimal=8,
+        )
+        np.testing.assert_almost_equal(
+            data["force_mags"][0],
+            [
+                [0,0, -0.3669618965],
+                [0,0, -0.3669821632],
+            ],
+            decimal=8,
+        )
+
+        # dump to deepmd-npy
+        mysys.to(file_name=self.dump_path, fmt="deepmd/npy")
+        self.assertTrue(os.path.isfile(f"{self.dump_path}/set.000/spin.npy"))
+        self.assertTrue(os.path.isfile(f"{self.dump_path}/set.000/force_mag.npy"))
+
+        sys2 = dpdata.LabeledSystem(self.dump_path, fmt="deepmd/npy")
+        np.testing.assert_almost_equal(data["spins"], sys2.data["spins"], decimal=8)
+        np.testing.assert_almost_equal(
+            data["force_mags"], sys2.data["force_mags"], decimal=8
+        )
+
 
     def test_relax(self):
         os.system("cp abacus.spin/INPUT.relax abacus.spin/INPUT")