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