Skip to content

Minor addition of some variables in SetupFromSpglib() #122

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Open
ManexAlkorta wants to merge 1 commit into
base: master
Choose a base branch
from
Open

Minor addition of some variables in SetupFromSpglib() #122

Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
10 changes: 7 additions & 3 deletions cellconstructor/symmetries.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -86,6 +86,8 @@ def __init__(self, structure, threshold = 1e-5):
# Define the quantum espresso symmetry variables in optimized way to work with Fortran90
self.QE_nat = np.intc( nat )
self.QE_s = np.zeros( (3, 3, 48) , dtype = np.intc, order = "F")
self.QE_s_cart = np.zeros( (3, 3, 48) , dtype = np.float64, order = "F")
self.QE_s_inv_cart = np.zeros( (3, 3, 48) , dtype = np.float64, order = "F")
self.QE_irt = np.zeros( (48, nat), dtype = np.intc, order = "F")
self.QE_invs = np.zeros( (48), dtype = np.intc, order = "F")
self.QE_rtau = np.zeros( (3, 48, nat), dtype = np.float64, order = "F")
Expand Down Expand Up @@ -1317,14 +1319,15 @@ def SetupFromSPGLIB(self):

trans_irt = 0
self.QE_s[:,:,:] = 0

self.QE_s_cart[:,:,:] = 0
self.QE_s_inv_cart[:,:,:] = 0

# Check how many point group symmetries do we have
n_syms = 0
for i, sym in enumerate(symmetries):
# Extract the rotation and the fractional translation
rot = sym[:,:3]

rot_cart = Methods.convert_matrix_cart_cryst2(rot, self.structure.unit_cell, cryst_to_cart = True)
# Check if the rotation is equal to the first one
if np.sum( (rot - symmetries[0][:,:3])**2 ) < 0.1 and n_syms == 0 and i > 0:
# We got all the rotations
Expand All @@ -1334,7 +1337,8 @@ def SetupFromSPGLIB(self):
# Extract the point group
if n_syms == 0:
self.QE_s[:,:, i] = rot.T

self.QE_s_cart[:,:, i] = rot_cart
self.QE_s_inv_cart[:,:, i] = rot_cart.T
# Get the IRT (Atoms mapping using symmetries)
irt = GetIRT(self.structure, sym)
self.QE_irt[i, :] = irt + 1 #Py to Fort
Expand Down