mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-30 04:33:41 +02:00
initial test
This commit is contained in:
parent
6444cde88b
commit
1daa85ffb9
@ -27,6 +27,9 @@ def pad(arr_in,outshape):
|
||||
arr_out[dataslice] = arr_in
|
||||
return arr_out
|
||||
|
||||
def xyzcount(s):
|
||||
return list(map(s.count,['x','y','z']))
|
||||
|
||||
def idx40(i,j,k,l):
|
||||
return idx2_tri((idx2_tri((i,k)),idx2_tri((j,l))))
|
||||
|
||||
@ -878,15 +881,6 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
|
||||
|
||||
return
|
||||
|
||||
def xyzcount(s):
|
||||
return list(map(s.count,['x','y','z']))
|
||||
|
||||
|
||||
|
||||
|
||||
def xyzcount(s):
|
||||
return list(map(s.count,['x','y','z']))
|
||||
|
||||
def pyscf2QP2_mol(mf, cas_idx=None, int_threshold = 1E-8,
|
||||
qph5path = 'qpdat.h5',
|
||||
print_debug=False):
|
||||
|
Loading…
Reference in New Issue
Block a user