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fixed numpy arrays

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This commit is contained in:
Alyn James 2023-04-17 10:58:53 +01:00
parent ac70d962fa
commit 20dd44bde1
1 changed files with 4 additions and 4 deletions
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8
python/triqs_dft_tools/converters/elk.py
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@ -551,7 +551,7 @@ class ElkConverter(ConverterTools,Elk_tools,read_Elk):
#check variables are in correct format #check variables are in correct format
if ngrid.size != 3: if ngrid.size != 3:
assert 0, "The input numpy ngrid is not the required size of 3!" assert 0, "The input numpy ngrid is not the required size of 3!"
elif ngrid.dtype != numpy.int_: elif ngrid.dtype != int:
assert 0, "The input numpy ngrid is not an array of integers." assert 0, "The input numpy ngrid is not an array of integers."
elif kgrid.shape != (4,3): elif kgrid.shape != (4,3):
assert 0, "The input numpy kgrid is not the required size of (4x3)!" assert 0, "The input numpy kgrid is not the required size of (4x3)!"
@ -594,7 +594,7 @@ class ElkConverter(ConverterTools,Elk_tools,read_Elk):
[en,occ,nstsv]=read_Elk.read_eig(self,filext=filext) [en,occ,nstsv]=read_Elk.read_eig(self,filext=filext)
#read projectors #read projectors
proj_mat = numpy.zeros([n_k, n_spin_blocs, n_corr_shells, max([crsh['dim'] for crsh in corr_shells]), nstsv], numpy.complex_) proj_mat = numpy.zeros([n_k, n_spin_blocs, n_corr_shells, max([crsh['dim'] for crsh in corr_shells]), nstsv], complex)
mpi.report("Reading projector(s)") mpi.report("Reading projector(s)")
for ish in range(n_corr_shells): for ish in range(n_corr_shells):
[n_orbitals,band_window,rep,proj_mat]=read_Elk.read_projector(self,corr_shells,n_spin_blocs,ish,proj_mat,ind,T,basis,filext) [n_orbitals,band_window,rep,proj_mat]=read_Elk.read_projector(self,corr_shells,n_spin_blocs,ish,proj_mat,ind,T,basis,filext)
@ -682,7 +682,7 @@ class ElkConverter(ConverterTools,Elk_tools,read_Elk):
# #get the sort entry which is just the species index for Elk # #get the sort entry which is just the species index for Elk
# [ns, na, atpos]=read_Elk.read_geometry(self) # [ns, na, atpos]=read_Elk.read_geometry(self)
# isrt=0 # isrt=0
# sort=numpy.zeros([self.n_atoms], numpy.integer) # sort=numpy.zeros([self.n_atoms],int)
# #arrange sort(species) order # #arrange sort(species) order
# for i in range(ns): # for i in range(ns):
# for ia in range(na[i]): # for ia in range(na[i]):
@ -706,7 +706,7 @@ class ElkConverter(ConverterTools,Elk_tools,read_Elk):
# # Initialise P, here a double list of matrices: # # Initialise P, here a double list of matrices:
# band_dens_muffin = numpy.zeros([self.n_k, n_spin_blocs, n_shells, so*(2*lmax+1), numpy.max(self.n_orbitals)], numpy.float_) # band_dens_muffin = numpy.zeros([self.n_k, n_spin_blocs, n_shells, so*(2*lmax+1), numpy.max(self.n_orbitals)], float)
# for ik in range(self.n_k): # for ik in range(self.n_k):
# for isp in range(n_spin_blocs): # for isp in range(n_spin_blocs):
# ish=0 # ish=0