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Fixed DC formulas with SOC (#227)

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merkelm 2022-10-26 18:55:18 +02:00 committed by GitHub
parent 031ba1ea40
commit a072a5450f
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1 changed files with 7 additions and 2 deletions
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python/triqs_dft_tools/sumk_dft.py
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@ -1730,6 +1730,11 @@ class SumkDFT(object):
elif self.SP == 1 and self.SO == 1:
Ncr[sp] = Ncrtot / 2.0
# Uses "orbital" dimension with SO for double counting
if self.SP == 1 and self.SO == 1:
assert dim % 2 == 0
dim //= 2
if use_dc_value is None:
if U_interact is None and J_hund is None:
@ -1744,7 +1749,7 @@ class SumkDFT(object):
J_hund * (Ncr[sp] - 0.5)
self.dc_imp[icrsh][sp] *= Uav
self.dc_energ[icrsh] -= J_hund / \
2.0 * (Ncr[sp]) * (Ncr[sp] - 1.0)
len(spn) * (Ncr[sp]) * (Ncr[sp] - 1.0)
mpi.report(
"DC for shell %(icrsh)i and block %(sp)s = %(Uav)f" % locals())
@ -1768,7 +1773,7 @@ class SumkDFT(object):
J_hund * (Ncr[sp] - Ncr[sp] / dim)
self.dc_imp[icrsh][sp] *= Uav
self.dc_energ[
icrsh] -= (U_interact + (dim - 1) * J_hund) / dim * 0.5 * Ncr[sp] * Ncr[sp]
icrsh] -= (U_interact + (dim - 1) * J_hund) / dim / len(spn) * Ncr[sp] * Ncr[sp]
mpi.report(
"DC for shell %(icrsh)i and block %(sp)s = %(Uav)f" % locals())