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abacus: fix bug in reading nspin2 results #758

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merged 5 commits into from
Nov 26, 2024
Merged

abacus: fix bug in reading nspin2 results #758

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ba4cb93
abacus: fix bug in reading nspin2 results
Nov 25, 2024
83769e9
fix test
Nov 25, 2024
8bd1f99
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Nov 25, 2024
8c0fede
fix test
Nov 25, 2024
28a758c
Merge branch 'spin' of https://github.com/pxlxingliang/dpdata into spin
Nov 25, 2024
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10 changes: 8 additions & 2 deletions dpdata/abacus/scf.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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)
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4 changes: 2 additions & 2 deletions tests/abacus.spin/INPUT → tests/abacus.spin/INPUT.scf.nspin2
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Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
INPUT_PARAMETERS
suffix ABACUS
suffix ABACUS-nspin2
calculation scf
ecutwfc 100
scf_thr 1e-07
Expand All @@ -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
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