def get_fock_basis():
edrixs.write_fock_dec_by_N(12, 9, 'ed/fock_i.in')
shutil.copy('ed/fock_i.in', 'xas/fock_i.in')
shutil.copy('ed/fock_i.in', 'rixs_pp/fock_i.in')
shutil.copy('ed/fock_i.in', 'rixs_ps/fock_i.in')
shutil.copy('ed/fock_i.in', 'rixs_pp/fock_f.in')
shutil.copy('ed/fock_i.in', 'rixs_ps/fock_f.in')
edrixs.write_fock_dec_by_N(12, 10, 'xas/fock_n.in')
shutil.copy('xas/fock_n.in', 'rixs_pp/fock_n.in')
shutil.copy('xas/fock_n.in', 'rixs_ps/fock_n.in')
def get_fock_basis(nval_orb, noccu):
edrixs.write_fock_dec_by_N(nval_orb, noccu, 'ed/fock_i.in')
shutil.copy('ed/fock_i.in', 'xas/fock_i.in')
shutil.copy('ed/fock_i.in', 'rixs_pp/fock_i.in')
shutil.copy('ed/fock_i.in', 'rixs_ps/fock_i.in')
shutil.copy('ed/fock_i.in', 'rixs_pp/fock_f.in')
shutil.copy('ed/fock_i.in', 'rixs_ps/fock_f.in')
edrixs.write_fock_dec_by_N(nval_orb, noccu + 1, 'xas/fock_n.in')
shutil.copy('xas/fock_n.in', 'rixs_pp/fock_n.in')
shutil.copy('xas/fock_n.in', 'rixs_ps/fock_n.in')
#!/usr/bin/env python
import sys
import edrixs
from edrixs.fedrixs import ed_fsolver
from mpi4py import MPI
comm = MPI.COMM_WORLD
rank = comm.Get_rank()
size = comm.Get_size()
fcomm = comm.py2f()
if len(sys.argv) > 1:
noccu = int(sys.argv[1])
else:
noccu = 15
if rank == 0:
print("edrixs >>> build fock basis", noccu, "/", 30)
edrixs.write_fock_dec_by_N(30, noccu, "fock_i.in")
comm.Barrier()
ed_fsolver(fcomm, rank, size)
#!/usr/bin/env python
import shutil
import argparse
import edrixs
if __name__ == "__main__":
parser = argparse.ArgumentParser(
description="Get fock basis by total occupancy number")
parser.add_argument('-norb',
type=int,
default=1,
help='Total number of valence orbitals')
parser.add_argument('-noccu',
type=int,
default=1,
help='Total occupancy number')
args = parser.parse_args()
norbs, occu = args.norb, args.noccu
edrixs.write_fock_dec_by_N(norbs, occu, 'ed/fock_i.in')
shutil.copy('ed/fock_i.in', 'xas/fock_i.in')
shutil.copy('ed/fock_i.in', 'rixs_pp/fock_i.in')
shutil.copy('ed/fock_i.in', 'rixs_ps/fock_i.in')
shutil.copy('ed/fock_i.in', 'rixs_pp/fock_f.in')
shutil.copy('ed/fock_i.in', 'rixs_ps/fock_f.in')
edrixs.write_fock_dec_by_N(norbs, occu + 1, 'xas/fock_n.in')
shutil.copy('xas/fock_n.in', 'rixs_pp/fock_n.in')
shutil.copy('xas/fock_n.in', 'rixs_ps/fock_n.in')
config = [
"&control", "num_val_orbs=" + str(Norb), "ed_solver=" + str(ied),
"neval=" + str(nev), "nvector=" + str(nvector),
"maxiter=" + str(maxiter), "eigval_tol=" + str(tol), "idump=.false.",
"&end"
]
f = open('config.in', 'w')
for item in config:
f.write(item + "\n")
f.close()
flog = open("search_gs.log", 'w')
res = []
for occu in range(occu_start, occu_end + 1):
ndim = edrixs.write_fock_dec_by_N(Norb, occu, 'fock_i.in')
f = open(args.mpi_cmd, 'r')
mpi_args = f.readline().split()
f.close()
# For mpi_cmd: mpirun -np number_of_cpus ed.x
# if number_fo_cpus > ndim, please reduce the number_of_cpus to ndim
subprocess.check_call(mpi_args)
eig_f = open('eigvals.dat', 'r')
e_gs = float(eig_f.readline().split()[1])
eig_f.close()
data = np.loadtxt('denmat.dat')
den = (data[:, 3].reshape(
(nvector, Norb, Norb)) + 1j * data[:, 4].reshape(
(nvector, Norb, Norb)))
hsoc_i = edrixs.atom_hsoc('f', zeta_f_i)
# prepare files for ed.x
# write control parameters to file
edrixs.write_config(ed_solver=2,
num_val_orbs=norbs,
neval=100,
ncv=200,
nvector=1,
idump=True)
# write nonzeros terms of two-fermion terms hsoc_i to file 'hopping_i.in', read by ed.x
edrixs.write_emat(hsoc_i, 'hopping_i.in', 1E-10)
# write nonzeros terms of four-fermion terms umat to file 'coulomb_i.in', read by ed.x
edrixs.write_umat(umat_i, 'coulomb_i.in', 1E-10)
# write fock basis of decimal format to file 'fock_i.in', read by ed.x
edrixs.write_fock_dec_by_N(norbs, noccu, "fock_i.in")
# we also use pure Python ED solver to get the eigenvalues
print("edrixs >>> building Fock basis ...")
basis_i = edrixs.get_fock_bin_by_N(norbs, noccu)
print("edrixs >>> Done!")
print("edrixs >>> building Hamiltonian ...")
H = edrixs.build_opers(2, hsoc_i, basis_i)
H += edrixs.build_opers(4, umat_i, basis_i)
print("edrixs >>> Done!")
print("edrixs >>> diagonalize Hamiltonian ...")
eval_i, evec_i = scipy.linalg.eigh(H)
edrixs.write_tensor(eval_i, "eval_i.dat", fmt_float='{:20.10f}')
print("edrixs >>> Done!")
