From 5621f06a9a85735fd21e04692045006ff136c31b Mon Sep 17 00:00:00 2001
From: Nicolas Essing <n.essing@fz-juelich.de>
Date: Wed, 23 Mar 2022 14:35:32 +0100
Subject: [PATCH] Added regression test for KKRnano using constraining
magnetism.
A simple two-atom bcc Fe unit cell, constraint to some
non-groundstate configuration. Also uses external fields.
Note that the new test case needs two iterations so that the
updated constraining field effects the calculation and thus this
update is checked.
---
source/KKRnano/regtests/Fe/bfield.dat | 3 +
source/KKRnano/regtests/Fe/input.conf | 62 +
source/KKRnano/regtests/Fe/nonco_angle.dat | 2 +
source/KKRnano/regtests/Fe/potential | 3780 ++++++++++++++++++++
source/KKRnano/regtests/Fe/rbasis.xyz | 4 +
source/KKRnano/regtests/Fe/shapefun | 1194 +++++++
source/KKRnano/regtests/tests.py | 9 +
7 files changed, 5054 insertions(+)
create mode 100644 source/KKRnano/regtests/Fe/bfield.dat
create mode 100644 source/KKRnano/regtests/Fe/input.conf
create mode 100644 source/KKRnano/regtests/Fe/nonco_angle.dat
create mode 100644 source/KKRnano/regtests/Fe/potential
create mode 100644 source/KKRnano/regtests/Fe/rbasis.xyz
create mode 100644 source/KKRnano/regtests/Fe/shapefun
diff --git a/source/KKRnano/regtests/Fe/bfield.dat b/source/KKRnano/regtests/Fe/bfield.dat
new file mode 100644
index 000000000..7eb675733
--- /dev/null
+++ b/source/KKRnano/regtests/Fe/bfield.dat
@@ -0,0 +1,3 @@
+# theta [deg], phi [deg], strenght [Ry]
+ 30.0 0.0 4.0e-3
+ 30.0 0.0 4.0e-3
diff --git a/source/KKRnano/regtests/Fe/input.conf b/source/KKRnano/regtests/Fe/input.conf
new file mode 100644
index 000000000..1f7efaeae
--- /dev/null
+++ b/source/KKRnano/regtests/Fe/input.conf
@@ -0,0 +1,62 @@
+# bcc Fe, constrained magnetic configuration
+
+# LATTICE
+alat = 5.423
+
+bravais_a = 1.0 0.0 0.0
+bravais_b = 0.0 1.0 0.0
+bravais_c = 0.0 0.0 1.0
+
+cartesian = t
+
+
+# PHYSICS
+kxc = 2
+nsra = 2 # on
+NSPIND = 2
+KORBIT = 1
+soc = t
+
+# MAGNETIC FIELDS
+noncobfield = t
+external_bfield = t
+mt_bfield = t
+constr_bfield_mixing = 1.0
+bfield_verbosity = 3
+
+
+# SELF-CONSISTENCY OPTIONS
+scfsteps = 2
+imix = 1
+mixing = 0.1
+fcm = 20.0
+target_rms = 1.0d-8
+
+
+# ENERGY CONTOUR
+emin = -0.5
+emax = 1.5
+npnt1 = 3
+npnt2 = 6
+npnt3 = 3
+npol = 3
+tempr = 800.0
+
+
+# SOLVER
+bzdivide = 4 4 4
+
+
+# PARAMETERS FOR EWALD SUMS
+rmax = 6.d0
+gmax = 65.d0
+
+
+# SHAPE-FUNCTION OPTIONS
+rclust_voronoi = 1.8
+r_log = 0.8
+
+
+# OUTPUT
+kte = 1
+kforce = 1
diff --git a/source/KKRnano/regtests/Fe/nonco_angle.dat b/source/KKRnano/regtests/Fe/nonco_angle.dat
new file mode 100644
index 000000000..fae71b9d8
--- /dev/null
+++ b/source/KKRnano/regtests/Fe/nonco_angle.dat
@@ -0,0 +1,2 @@
+ 0.000000000000000E+000 0.000000000000000E+000 2
+ 60.0000000000000 0.000000000000000E+000 2
diff --git a/source/KKRnano/regtests/Fe/potential b/source/KKRnano/regtests/Fe/potential
new file mode 100644
index 000000000..c1ca6bf9b
--- /dev/null
+++ b/source/KKRnano/regtests/Fe/potential
@@ -0,0 +1,3780 @@
+Fe26 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair
+ 2.30126337 0.00000000 2.30126337
+ 26.00000
+ 3.03155 0.8469053830 0.0000000000
+484
+ 0.25000000D-01 0.38342170D-03
+ 5 2
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diff --git a/source/KKRnano/regtests/Fe/rbasis.xyz b/source/KKRnano/regtests/Fe/rbasis.xyz
new file mode 100644
index 000000000..328977701
--- /dev/null
+++ b/source/KKRnano/regtests/Fe/rbasis.xyz
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diff --git a/source/KKRnano/regtests/Fe/shapefun b/source/KKRnano/regtests/Fe/shapefun
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diff --git a/source/KKRnano/regtests/tests.py b/source/KKRnano/regtests/tests.py
index 92a9e5ce7..10e10f3b8 100755
--- a/source/KKRnano/regtests/tests.py
+++ b/source/KKRnano/regtests/tests.py
@@ -21,6 +21,7 @@ ShowMD5 = True
AllMPIs = 1 # 1=Yes, 0=No
HighLmax = True
testNocoSOC = True
+testBconstr = True
verbose = False
MPIEXEC = 'mpirun' # 'srun'
@@ -178,5 +179,13 @@ class Test_nocosocmaterials(unittest.TestCase):
self.assertAlmostEqual(KKRnano("MnGeB20", solver=iterative, nranks=4), Etot, DECIMALS) # takes longer than other tests
# total time ~6min
+class Test_constrainedmagnetism(unittest.TestCase):
+ def test_bcc_Fe(self):
+ """Test two-atom bcc Fe unit cell constrained to a 60 degree angle"""
+ Etot = -5082.33743334
+ if testBconstr:
+ self.assertAlmostEqual(KKRnano("Fe", solver=direct, nranks=2), Etot, DECIMALS)
+ # About 6min (Needs two iterations so that updated constraining fields are used.)
+
unittest.main()
--
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