From 539394aae1b9e4e12049c74df88dbe670295b402 Mon Sep 17 00:00:00 2001 From: Wanja Schulze Date: Fri, 9 Feb 2024 14:32:02 +0100 Subject: [PATCH] Fix some typos --- CHANGELOG.md | 2 +- eminus/atoms.py | 4 ++-- eminus/io/xyz.py | 2 +- eminus/xc/lda_c_pw.py | 2 +- tests/dft_calculations/test_smearing_polarized.py | 2 +- 5 files changed, 6 insertions(+), 6 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index df4b7d6c..0e870455 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -6,7 +6,7 @@ dev - New features - Stabilized Fermi smearing! - Updated docs - - Restyle many pages + - Restyle many documentation pages - Add a citation page - Add an overview page with a workflow example - Add a smearing example diff --git a/eminus/atoms.py b/eminus/atoms.py index 3d684b26..3b7461ec 100644 --- a/eminus/atoms.py +++ b/eminus/atoms.py @@ -121,7 +121,7 @@ def ecut(self): @ecut.setter def ecut(self, value): self._ecut = value - # Caclulate the sampling from the cut-off energy + # Calculate the sampling from the cut-off energy s = np.int64(norm(self.a, axis=0) / cutoff2gridspacing(value)) # Multiply by two and add one to match PWDFT.jl s = 2 * s + 1 @@ -444,7 +444,7 @@ def _sample_unit_cell(self): # Calculate the structure factor per atom self._Sf = np.exp(1j * self.G @ self.pos.T).T - # Create the grid used for the non-wavefunction fields and append it to the end + # Create the grid used for the non-wave function fields and append it to the end self._active.append(np.nonzero(2 * self.ecut >= self._G2)) self._Gk2 = np.vstack((self._Gk2, self._G2)) self._Gk2c.append(self._G2c) diff --git a/eminus/io/xyz.py b/eminus/io/xyz.py index a6694650..9731f8c3 100644 --- a/eminus/io/xyz.py +++ b/eminus/io/xyz.py @@ -66,7 +66,7 @@ def write_xyz(obj, filename, fods=None, elec_symbols=('X', 'He'), trajectory=Fal """ atoms = obj._atoms - # The trajectory write calles this function + # The trajectory write calls this function if not filename.endswith(('.xyz', '.trj', '.traj')): filename += '.xyz' diff --git a/eminus/xc/lda_c_pw.py b/eminus/xc/lda_c_pw.py index 0b15439e..2daba517 100644 --- a/eminus/xc/lda_c_pw.py +++ b/eminus/xc/lda_c_pw.py @@ -70,7 +70,7 @@ def lda_c_pw_spin(n, zeta, A=(0.031091, 0.015545, 0.016887), fzeta0=1.709921, ** ec0, vc0, _ = lda_c_pw(n, A[0], a1[0], b1[0], b2[0], b3[0], b4[0]) # Unpolarized ec1, vc1, _ = lda_c_pw(n, A[1], a1[1], b1[1], b2[1], b3[1], b4[1]) # Polarized ac, dac, _ = lda_c_pw(n, A[2], a1[2], b1[2], b2[2], b3[2], b4[2]) # Spin stiffness - ac = -ac # The PW spin interpolation parametrizes -ac instead of ac + ac = -ac # The PW spin interpolation is parametrized with -ac instead of ac fzeta = ((1 + zeta)**(4 / 3) + (1 - zeta)**(4 / 3) - 2) / (2**(4 / 3) - 2) zeta3 = zeta**3 diff --git a/tests/dft_calculations/test_smearing_polarized.py b/tests/dft_calculations/test_smearing_polarized.py index d92e40b2..4a985a39 100644 --- a/tests/dft_calculations/test_smearing_polarized.py +++ b/tests/dft_calculations/test_smearing_polarized.py @@ -38,7 +38,7 @@ def test_polarized(smearing): # using PWDFT -# const smearing = [1e-5, 1e-4, 1e-3] +# const smearing = [1e-4, 1e-3] # const psp_path = joinpath(dirname(pathof(PWDFT)), "..", "pseudopotentials", "pade_gth") # const psp = [joinpath(psp_path, "Li-q3.gth")]