EPR tests are ok

dceresoli · May 29, 2023 · 3ebd429 · 3ebd429
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diff --git a/tests/EPR/7.2/GTENSOR.txt b/tests/EPR/7.2/GTENSOR.txt
@@ -0,0 +1,24 @@
+Delta g-tensors from GIPAW output:
+(SOO a la Paratec):
+      240.91        -0.01        -0.04
+       -0.03      4327.20        -0.03
+       -0.04        -0.06     98138.07
+
+(SOO as in Eq.(7)):
+      247.18        -0.01        -0.04
+       -0.03      4394.44        -0.03
+       -0.04        -0.06     99220.49
+
+using g_e = 2.00231930436182
+
+Diagonal + principal components (cartesian):
+(SOO a la Paratec):
+    2.002560 => [1.       0.000005 0.      ]
+    2.006647 => [-0.000005  1.        0.      ]
+    2.100457 => [-0. -0.  1.]
+
+(SOO as in Eq.(7)):
+    2.002566 => [1.       0.000005 0.      ]
+    2.006714 => [-0.000005  1.        0.      ]
+    2.101540 => [-0. -0.  1.]
+
diff --git a/tests/EPR/7.2/HYPERFINE.txt b/tests/EPR/7.2/HYPERFINE.txt
@@ -0,0 +1,19 @@
+     ----- spin-densities in bohrradius^-3 -----
+               bare            GIPAW           core-relax      total
+     Cl   1       -0.000281        0.000188        0.000076       -0.000017
+     Cl   2       -0.000281        0.000186        0.000076       -0.000019
+     Cl   3       -0.000281        0.000186        0.000076       -0.000019
+     Cl   4       -0.000281        0.000187        0.000076       -0.000018
+     Cl   5       -0.000283       -0.000369        0.000115       -0.000537
+     Cl   6       -0.000283       -0.000151        0.000158       -0.000275
+     Cl   7       -0.000283       -0.000243        0.000113       -0.000413
+     K    8       -0.000283        0.000013        0.000013       -0.000256
+     K    9       -0.000283        0.000013        0.000013       -0.000256
+     K   10       -0.000283       -0.000945        0.000690       -0.000538
+     K   11       -0.000283       -0.000944        0.000690       -0.000537
+     K   12       -0.000281        0.017289       -0.008304        0.008705
+     K   13       -0.000281        0.017290       -0.008304        0.008706
+     K   14       -0.000281        0.017290       -0.008304        0.008706
+     K   15       -0.000281        0.017290       -0.008304        0.008706
+     O   16        0.002686        0.106764       -0.083792        0.025658
+     O   17        0.002686        0.106763       -0.083792        0.025657
diff --git a/tests/EPR/7.2/KCl_O2-gtensor.in b/tests/EPR/7.2/KCl_O2-gtensor.in
@@ -0,0 +1,10 @@
+&inputgipaw
+    job = 'g_tensor'
+    prefix = 'superox'
+    tmp_dir = '/tmp/ceresoli/'
+    restart_mode = 'from_scratch'
+    verbosity = 'high'
+    diagonalization = 'cg'
+    q_gipaw = 0.01
+    spline_ps = .true.
+/
diff --git a/tests/EPR/7.2/KCl_O2-gtensor.out_4cpu b/tests/EPR/7.2/KCl_O2-gtensor.out_4cpu
diff --git a/tests/EPR/7.2/KCl_O2-hyperfine.in b/tests/EPR/7.2/KCl_O2-hyperfine.in
@@ -0,0 +1,12 @@
+&inputgipaw
+    job = 'hyperfine'
+    prefix = 'superox'
+    tmp_dir = '/tmp/ceresoli/'
+    restart_mode = 'from_scratch'
+    verbosity = 'high'
+    spline_ps = .true.
+    hfi_output_unit = 'MHz'
+    hfi_nuclear_g_factor(1) = 1         ! K
+    hfi_nuclear_g_factor(2) = 1         ! Cl
+    hfi_nuclear_g_factor(3) = -0.7575   ! O
+/