LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2025-01-03 10:05:49 +01:00
Code Issues Releases Wiki Activity

[feat] introduce dc_imp_dyn for dynamic part of interaction

Browse Source
This commit is contained in:
Alexander Hampel 2024-05-13 12:00:37 -04:00
parent 8f5a3b850c
commit 10bf947083
1 changed files with 9 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

14
python/triqs_dft_tools/sumk_dft.py
View File

@ -1657,11 +1657,13 @@ class SumkDFT(object):
""" """
self.dc_imp = [{} for icrsh in range(self.n_corr_shells)] self.dc_imp = [{} for icrsh in range(self.n_corr_shells)]
self.dc_imp_dyn = [{} for icrsh in range(self.n_corr_shells)]
for icrsh in range(self.n_corr_shells): for icrsh in range(self.n_corr_shells):
dim = self.corr_shells[icrsh]['dim'] dim = self.corr_shells[icrsh]['dim']
spn = self.spin_block_names[self.corr_shells[icrsh]['SO']] spn = self.spin_block_names[self.corr_shells[icrsh]['SO']]
for sp in spn: for sp in spn:
self.dc_imp[icrsh][sp] = np.zeros([dim, dim], float) self.dc_imp[icrsh][sp] = np.zeros([dim, dim], float)
self.dc_imp_dyn[icrsh][sp] = None
self.dc_energ = [0.0 for icrsh in range(self.n_corr_shells)] self.dc_energ = [0.0 for icrsh in range(self.n_corr_shells)]
def set_dc(self, dc_imp, dc_energ): def set_dc(self, dc_imp, dc_energ):
@ -1812,14 +1814,16 @@ class SumkDFT(object):
for bname, gf in sigma_minus_dc[icrsh]: for bname, gf in sigma_minus_dc[icrsh]:
# Transform dc_imp to global coordinate system # Transform dc_imp to global coordinate system
if self.use_rotations: if self.use_rotations:
# if dc_imp is an numpy array simple rotate by hand, otherwise assume it is a triqs Gf gf -= np.dot(self.rot_mat[icrsh], np.dot(self.dc_imp[icrsh][bname], self.rot_mat[icrsh].conjugate().transpose()))
if isinstance(self.dc_imp[icrsh][bname], np.ndarray):
gf -= np.dot(self.rot_mat[icrsh], np.dot(self.dc_imp[icrsh][bname], self.rot_mat[icrsh].conjugate().transpose()))
else:
gf -= self.rotloc(icrsh, self.dc_imp[icrsh][bname], direction='toGlobal')
else: else:
gf -= self.dc_imp[icrsh][bname] gf -= self.dc_imp[icrsh][bname]
if self.dc_imp_dyn[icrsh][bname] is not None:
if self.use_rotations:
gf -= self.rotloc(icrsh, self.dc_imp_dyn[icrsh][bname], direction='toGlobal')
else:
gf -= self.dc_imp_dyn[icrsh][bname]
return sigma_minus_dc return sigma_minus_dc
def symm_deg_gf(self, gf_to_symm, ish=0): def symm_deg_gf(self, gf_to_symm, ish=0):