QPMS
/
qpms
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity

dudom 

Former-commit-id: 4dddd839f153a1a9602b4f4b6c2c85035f6d9d0b
This commit is contained in:
Marek Nečada 2018-09-24 00:21:15 +03:00
parent 95eaea1b4b
commit 798c69de44
2 changed files with 13 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
misc/processWfiles.py
View File

@ -6,5 +6,5 @@ from qpms import processWfiles_sameKs
dest = sys.argv[1] dest = sys.argv[1]
srcs = sys.argv[2:] srcs = sys.argv[2:]
processWfiles_sameKs(srcs, dest) processWfiles_sameKs(srcs, dest, f='d')

12
qpms/symmetries.py
View File

@ -158,9 +158,11 @@ def normalize(v):
return v*np.nan return v*np.nan
return v / norm return v / norm
def gen_hexlattice_Kpoint_svwf_rep_projectors(lMax,psi): def gen_hexlattice_Kpoint_svwf_rep_projectors(lMax,psi, do_bases = False):
nelem = lMax * (lMax+2) nelem = lMax * (lMax+2)
projectors = dict() projectors = dict()
if do_bases:
bases = dict()
for repi, W in gen_hexlattice_Kpoint_svwf_rep(lMax,psi).items(): for repi, W in gen_hexlattice_Kpoint_svwf_rep(lMax,psi).items():
totalvecs = 0 totalvecs = 0
tmplist = list() tmplist = list()
@ -191,10 +193,18 @@ def gen_hexlattice_Kpoint_svwf_rep_projectors(lMax,psi):
# print(index, x) # print(index, x)
#print('----------') #print('----------')
theprojector = np.zeros((2,2,nelem,2,2,nelem), dtype = float) theprojector = np.zeros((2,2,nelem,2,2,nelem), dtype = float)
if do_bases:
thebasis = np.zeros((len(tmplist), 2,2,nelem), dtype=complex)
for i, v in enumerate(tmplist):
thebasis[i] = v
bases[repi] = thebasis
for v in tmplist: for v in tmplist:
theprojector += (v[:,:,:,ň,ň,ň] * v.conjugate()[ň,ň,ň,:,:,:]).real # TODO check is it possible to have imaginary elements? theprojector += (v[:,:,:,ň,ň,ň] * v.conjugate()[ň,ň,ň,:,:,:]).real # TODO check is it possible to have imaginary elements?
for x in [0, 1, -1,sqrt(0.5),-sqrt(0.5),0.5,-0.5]: for x in [0, 1, -1,sqrt(0.5),-sqrt(0.5),0.5,-0.5]:
theprojector[np.isclose(theprojector,x)]=x theprojector[np.isclose(theprojector,x)]=x
projectors[repi] = theprojector projectors[repi] = theprojector
if do_bases:
return projectors, bases
else:
return projectors return projectors