LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-12-22 04:13:47 +01:00
Code Issues Releases Wiki Activity

[sumk_dft_tools] Add option to pass specific file name in spaghettis.

Browse Source
This commit is contained in:
Priyanka Seth 2015-03-18 16:48:43 +01:00 committed by Priyanka Seth
parent 8b8ab0da3d
commit ceaabf50ae
1 changed files with 3 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
python/sumk_dft_tools.py
View File

@ -229,7 +229,7 @@ class SumkDFTTools(SumkDFT):
return DOS, DOSproj, DOSproj_orb return DOS, DOSproj, DOSproj_orb
def spaghettis(self,broadening=None,plot_shift=0.0,plot_range=None,ishell=None,mu=None,save_to_file=True): def spaghettis(self,broadening=None,plot_shift=0.0,plot_range=None,ishell=None,mu=None,save_to_file='Akw_'):
""" Calculates the correlated band structure with a real-frequency self energy.""" """ Calculates the correlated band structure with a real-frequency self energy."""
assert hasattr(self,"Sigma_imp_w"), "spaghettis: Set Sigma_imp_w first." assert hasattr(self,"Sigma_imp_w"), "spaghettis: Set Sigma_imp_w first."
@ -295,7 +295,7 @@ class SumkDFTTools(SumkDFT):
if save_to_file and mpi.is_master_node(): if save_to_file and mpi.is_master_node():
if ishell is None: if ishell is None:
for sp in spn: # loop over GF blocs: for sp in spn: # loop over GF blocs:
f = open('Akw_'+sp+'.dat','w') # Open file for storage: f = open(save_to_file+sp+'.dat','w') # Open file for storage:
for ik in range(self.n_k): for ik in range(self.n_k):
for iom in range(n_om): for iom in range(n_om):
if (mesh[iom] > om_minplot) and (mesh[iom] < om_maxplot): if (mesh[iom] > om_minplot) and (mesh[iom] < om_maxplot):
@ -309,7 +309,7 @@ class SumkDFTTools(SumkDFT):
else: # ishell is not None else: # ishell is not None
for sp in spn: for sp in spn:
for ish in range(self.shells[ishell]['dim']): for ish in range(self.shells[ishell]['dim']):
f = open('Akw_'+sp+'_proj'+str(ish)+'.dat','w') # Open file for storage: f = open(save_to_file+sp+'_proj'+str(ish)+'.dat','w') # Open file for storage:
for ik in range(self.n_k): for ik in range(self.n_k):
for iom in range(n_om): for iom in range(n_om):
if (mesh[iom] > om_minplot) and (mesh[iom] < om_maxplot): if (mesh[iom] > om_minplot) and (mesh[iom] < om_maxplot):