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Improving the Xmpa procedure #105

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Improving the Xmpa procedure #105

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11 changes: 6 additions & 5 deletions yambopy/em1s/Xmpa_freq_spectra.py
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Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
#

# License-Identifier: GPL
#
# Copyright (C) 2024 The Yambo Team
Expand Down Expand Up @@ -126,7 +126,7 @@ def __init__(self,save='.',mpa_folder='.',db1='ns.db1',nqs=None,coul_fl=None,do_
#set the number of fragments to read
if isinstance(nqs,int):
self.range_nqs=[nqs]
elif isinstance(nqs,list):
elif isinstance(nqs,list) or isinstance(nqs,range):
self.range_nqs=nqs
else:
self.range_nqs=range(self.nqpoints)
Expand All @@ -137,6 +137,7 @@ def __init__(self,save='.',mpa_folder='.',db1='ns.db1',nqs=None,coul_fl=None,do_
if not os.path.isfile("%s/%s_fragment_%d"%(self.mpa,self.filename,iQ+1)): read_fragments=False
if read_fragments: self.readDBs(self.range_nqs) # get sqrt(v)*X*sqrt(v)

self.readDBs(self.range_nqs)
#get qpg
self.get_Coulomb()

Expand Down Expand Up @@ -187,7 +188,7 @@ def get_Coulomb(self):

alloc_dim=0
if self.rim==True:
database = Dataset("%s/ndb.RIM"%self.mpa, 'r')
database = Dataset("%s/ndb.RIM"%self.coul, 'r')
alloc_dim=database.variables["RIM_qpg"].shape[0]
q_p_G[:,:alloc_dim] = np.array(np.diagonal(database.variables["RIM_qpg"],axis1=0, axis2=1))
self.sqrt_V[:,:alloc_dim] = np.sqrt(q_p_G[:,:alloc_dim])
Expand All @@ -212,8 +213,8 @@ def get_Coulomb(self):
for ig in range(alloc_dim,self.size):
Q = 2.*np.pi*self.car_qpoints[iq]
G = 2.*np.pi*self.gvectors[ig]
q_p_G[:,ig] = nrm(Q+G)
if (q_p_G[:,ig]==0.0): q_p_G[:,ig]=1.e-8
q_p_G[iq,ig] = nrm(Q+G)
if (q_p_G[iq,ig]==0.0): q_p_G[iq,ig]=1.e-8

self.sqrt_V[:,alloc_dim:self.size] = np.sqrt(self.d3kfactor*4*np.pi)/q_p_G[:,alloc_dim:self.size]

Expand Down