def export_hessian_forshengbte_original(self, sc):
from csld.util.tool import matrix2text
na = self.prim.num_sites
Nsc = sc.n_cell
hmat = self.get_hessian(sc, True)
hmat = hmat.reshape((na, Nsc, 3, na, Nsc, 3))
with open('FORCE_CONSTANTS_2ND', 'w') as f:
f.write("%d \n" % (na * Nsc))
index = np.arange(na * Nsc).reshape(
(na, *(np.diag(sc.sc_mat)[::-1])))
sort_idx = np.lexsort(
[sc.ijk_ref[:, 0], sc.ijk_ref[:, 1], sc.ijk_ref[:, 2]])
sc.ijk_ref = sc.ijk_ref[sort_idx]
for ia1 in range(na):
for scindex in range(Nsc):
scorder = sort_idx[scindex]
for ia2 in range(na):
for l, ls in zip(sort_idx, sc.ijk_ref):
if scindex == 0 and ia1 == 0 and ia2 == 0:
print("l = ", l, " ls =", ls)
f.write("%d %d\n%s\n" %
(index[ia1, 0, 0, 0] + 1 + scindex,
index[ia2, ls[2], ls[1], ls[0]] + 1,
matrix2text(hmat[ia1, scorder, :, ia2,
l, :])))
def export_hessian_forshengbte_original(self, sc):
from csld.util.tool import matrix2text
na = self.prim.num_sites
Nsc = sc.n_cell
hmat = self.get_hessian(sc, True)
hmat = hmat.reshape((na, Nsc, 3, na, Nsc, 3))
with open('FORCE_CONSTANTS_2ND', 'w') as f:
f.write("%d \n" % (na * Nsc))
index = np.arange(na * Nsc).reshape(
(na, *(np.diag(sc.sc_mat)[::-1])))
print(index)
for scindex in range(Nsc):
for ia1 in range(na):
for ia2 in range(na):
for l, ls in enumerate(sc.ijk_ref):
f.write("%d %d\n%s\n" %
(index[ia1, 0, 0, 0] + 1 + scindex,
index[ia2, ls[2], ls[1], ls[0]] + 1,
matrix2text(hmat[ia1, scindex, :, ia2,
l, :])))
def export_hessian_forshengbte(self, sc):
from csld.util.tool import matrix2text
na = self.prim.num_sites
Nsc = sc.n_cell
hmat = self.get_hessian(sc, True)
hmat = hmat.reshape((na, Nsc, 3, na, Nsc, 3))
#with open('FORCE_CONSTANTS_2short', 'w') as f:
# for ia1 in range(na):
# for ia2 in range(na):
# for l,ls in enumerate(sc.ijk_ref):
# f.write("%d %d %d %d %d %s\n"%(ia1+1,ls[0]+1,ls[1]+1,ls[2]+1,ia2+1,matrix2text(hmat[ia1,0,:,ia2,l,:].reshape(-1))))
# new compact format
with open('FORCE_CONSTANTS_2ND', 'w') as f:
f.write("%d %d\n" % (na, na * Nsc))
index = np.arange(na * Nsc).reshape(
(na, *(np.diag(sc.sc_mat)[::-1])))
for ia1 in range(na):
for ia2 in range(na):
for l, ls in enumerate(sc.ijk_ref):
f.write("%d %d\n%s\n" %
(index[ia1, 0, 0, 0] + 1,
index[ia2, ls[2], ls[1], ls[0]] + 1,
matrix2text(hmat[ia1, 0, :, ia2, l, :])))