def __init__(self, cfgname):
cfg = SafeConfigParser()
cfg.read(cfgname)
cfg = NuSol_cfg_obj(cfg)
NuSolM = NuSol_matrices(cfg)
if cfg.METHOD == 'dvr':
if cfg.NDIM == 1:
print(
'Creating 1D DVR Matrix -- %d grid points [X] -- grid spacing %f'
% (cfg.NGRIDX, cfg.h))
A, M = NuSolM.DVR_Matrix_1D()
eval, evec = sp.linalg.eigs(A=A, k=cfg.N_EVAL, which='SM')
cfg.WRITE_EVAL_AND_EVEC(eval, evec)
if cfg.NDIM == 2:
print(
'Creating 2D DVR Matrix -- %d grid points [X] -- grid spacing %f'
% (cfg.NGRIDX, cfg.h))
A = NuSolM.DVR_Matrix_2D()
eval, evec = sp.linalg.eigs(A=A, k=cfg.N_EVAL, which='SM')
cfg.WRITE_EVAL_AND_EVEC(eval, evec)
if cfg.NDIM == 3:
print(
'Creating 3D DVR Matrix -- %d grid points [X] -- grid spacing %f'
% (cfg.NGRIDX, cfg.h))
A = NuSolM.DVR_Matrix_3D()
eval, evec = sp.linalg.eigs(A=A, k=cfg.N_EVAL, which='SM')
cfg.WRITE_EVAL_AND_EVEC(eval, evec)
if cfg.METHOD == 'numerov':
if cfg.NDIM == 1:
print(
'Creating 1D Numerov Matrix -- %d grid points [X] -- grid spacing %f'
% (cfg.NGRIDX, cfg.h))
A, M = NuSolM.Numerov_Matrix_1D()
if cfg.NDIM == 2:
print(
'Creating 2D Numerov Matrix -- %dx%d=%d grid points [XY] -- grid spacing %f Bohr'
% (cfg.NGRIDX, cfg.NGRIDY, cfg.NGRIDX * cfg.NGRIDY, cfg.h))
A, M = NuSolM.Numerov_Matrix_2D()
if cfg.NDIM == 3:
print(
'Creating 3D Numerov Matrix -- %dx%dx%d=%d grid points [XYZ] -- grid spacing %f Bohr'
% (cfg.NGRIDX, cfg.NGRIDY, cfg.NGRIDZ,
cfg.NGRIDX * cfg.NGRIDY * cfg.NGRIDZ, cfg.h))
A, M = NuSolM.Numerov_Matrix_3D()
if cfg.USE_FEAST == 'true':
# test if shared libraries for numerov are loaded
if os.path.exists("%s/NuSol_FEAST" % (cfg.FEAST_PATH)):
n = subprocess.Popen(
'ldd %s/NuSol_FEAST| grep "not found" | wc -l' %
(cfg.FEAST_PATH),
shell=True,
stdout=subprocess.PIPE,
stderr=subprocess.STDOUT)
libsloaded = int(n.stdout.readlines()[0].strip('\n'))
if libsloaded == 0: # run FEAST NUMEROV solver
p = subprocess.Popen(
'%s/NuSol_FEAST %f %f %d %s %s %s' %
(cfg.FEAST_PATH, cfg.FEAST_E_MIN, cfg.FEAST_E_MAX,
cfg.FEAST_M, cfg.FEAST_MATRIX_OUT_PATH,
cfg.EIGENVALUES_OUT, cfg.EIGENVECTORS_OUT),
shell=True,
stdout=subprocess.PIPE,
stderr=subprocess.STDOUT)
for line in p.stdout.readlines():
print(line, )
retval = p.wait()
else:
print(
'ERR: Shared libraries for Numerov Feast solver not loaded! Source the intel mkl and check dependencies with:'
)
print(' ldd $PATHTO/NuSol_FEAST')
sys.exit()
else: # run build in ARPACK solver instead
print(
'Note: Using buildin SCIPY ARPACK interface for Numerov.')
eval, evec = sp.linalg.eigs(A=A, k=cfg.N_EVAL, M=M, which='SM')
cfg.WRITE_EVAL_AND_EVEC(eval, evec)
elif cfg.METHOD == 'primitive':
if cfg.NDIM == 1:
print(
'Creating 1D Primitive Matrix -- %d grid points [X] -- grid spacing %f'
% (cfg.NGRIDX, cfg.h))
A = NuSolM.Primitive_Matrix_1D()
if cfg.NDIM == 2:
print(
'Creating 2D Primitive Matrix -- %dx%d=%d grid points [XY] -- grid spacing %f Bohr'
% (cfg.NGRIDX, cfg.NGRIDY, cfg.NGRIDX * cfg.NGRIDY, cfg.h))
A = NuSolM.Primitive_Matrix_2D()
if cfg.NDIM == 3:
print(
'Creating 3D Primitive Matrix -- %dx%dx%d=%d grid points [XYZ] -- grid spacing %f Bohr'
% (cfg.NGRIDX, cfg.NGRIDY, cfg.NGRIDZ,
cfg.NGRIDX * cfg.NGRIDY * cfg.NGRIDZ, cfg.h))
A = NuSolM.Primitive_Matrix_3D()
print('Using buildin SCIPY ARPACK interface')
eval, evec = sp.linalg.eigs(A=A, k=cfg.N_EVAL, which='SM')
cfg.WRITE_EVAL_AND_EVEC(eval, evec)
elif cfg.METHOD == 'chebyshev':
if cfg.NDIM == 1:
MIDATA = NuSolM.Chebyshev_Matrix_1D()
print('calculating eigenvalues & eigenvectors...')
eval, evec = sp.linalg.eigs(MIDATA, cfg.N_EVAL, which="SM")
cfg.WRITE_EVAL_AND_EVEC(eval, evec)
if cfg.NDIM == 2:
MIDATA = NuSolM.Chebyshev_Matrix_2D()
print('calculating eigenvalues & eigenvectors...')
eval, evec = sp.linalg.eigs(MIDATA, cfg.N_EVAL, which="SM")
cfg.WRITE_EVAL_AND_EVEC(eval, evec)
if cfg.NDIM == 3:
MIDATA = NuSolM.Chebyshev_Matrix_3D()
print('calculating eigenvalues & eigenvectors...')
eval, evec = sp.linalg.eigs(MIDATA, cfg.N_EVAL, which="SM")
cfg.WRITE_EVAL_AND_EVEC(eval, evec)
