From 2bbcbd2b7944ddf78a50875ad61fd40a2ce79c1f Mon Sep 17 00:00:00 2001
From: Nicholas Cheng <33250303+nicholascheng94@users.noreply.github.com>
Date: Fri, 13 Sep 2024 15:27:16 +0800
Subject: [PATCH 1/2] Fix NAC correction for OpenMP

---
 phonopy/phonon/qpoints.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/phonopy/phonon/qpoints.py b/phonopy/phonon/qpoints.py
index 9a4f0479..ec891bb1 100644
--- a/phonopy/phonon/qpoints.py
+++ b/phonopy/phonon/qpoints.py
@@ -240,7 +240,7 @@ class QpointsPhonon:
         self._eigenvalues = np.zeros((num_qpoints, num_band), dtype="double")
         if phonoc.use_openmp():
             dynmat = run_dynamical_matrix_solver_c(
-                self._dynamical_matrix, self._qpoints
+                self._dynamical_matrix, self._qpoints, self._nac_q_direction
             )
             eigenvectors = dynmat
         elif self._with_eigenvectors:

From ada5786f9e52ae364fff9794ae70c95c9b7a1a6f Mon Sep 17 00:00:00 2001
From: Atsushi Togo <atz.togo@gmail.com>
Date: Fri, 13 Sep 2024 19:24:22 +0900
Subject: [PATCH 2/2] Add test for q-points mode at Gamma with q-direction

---
 test/phonon/test_qpoints.py | 18 +++++++++++++++++-
 1 file changed, 17 insertions(+), 1 deletion(-)

diff --git a/test/phonon/test_qpoints.py b/test/phonon/test_qpoints.py
index b5064d97..07be8f9f 100644
--- a/test/phonon/test_qpoints.py
+++ b/test/phonon/test_qpoints.py
@@ -6,7 +6,7 @@ from phonopy import Phonopy
 from phonopy.units import VaspToTHz
 
 
-def testQpoints(ph_nacl_nofcsym: Phonopy):
+def test_Qpoints(ph_nacl_nofcsym: Phonopy):
     """Test phonon calculation at specific q-points by NaCl."""
     phonon = ph_nacl_nofcsym
     qpoints = [[0, 0, 0], [0, 0, 0.5]]
@@ -18,3 +18,19 @@ def testQpoints(ph_nacl_nofcsym: Phonopy):
         freqs = phonon.qpoints.frequencies[i] / VaspToTHz
         np.testing.assert_allclose(dm_eigs, eigs)
         np.testing.assert_allclose(freqs**2 * np.sign(freqs), eigs)
+
+
+def test_Qpoints_with_NAC_qdirection(ph_nacl: Phonopy):
+    """Test phonon calculation at specific q-points by NaCl."""
+    phonon = ph_nacl
+    qpoints = [[0, 0, 0]]
+    phonon.run_qpoints(qpoints)
+    freqs = phonon.get_qpoints_dict()["frequencies"]
+    np.testing.assert_allclose(
+        freqs, [[0, 0, 0, 4.61643516, 4.61643516, 4.61643516]], atol=1e-5
+    )
+    phonon.run_qpoints(qpoints, nac_q_direction=[1, 0, 0])
+    freqs = phonon.get_qpoints_dict()["frequencies"]
+    np.testing.assert_allclose(
+        freqs, [[0, 0, 0, 4.61643516, 4.61643516, 7.39632718]], atol=1e-5
+    )