def pyquante_2_to_1_molecule(old_molecule):
from PyQuante.Atom import Atom
from PyQuante import Molecule
# new_atoms = []
# for old_atom in old_molecule.atoms:
# new_atom = Atom(atno=old_atom.Z,
# x=old_atom.r[0],
# y=old_atom.r[1],
# z=old_atom.r[2])
# new_atoms.append(new_atom)
# new_molecule = Molecule(name=old_molecule.name,
# atomlist=new_atoms,
# units=old_molecule.units,
# charge=old_molecule.charge,
# multiplicity=old_molecule.multiplicity)
new_molecule = Molecule(name=old_molecule.name,
units=old_molecule.units,
charge=old_molecule.charge,
multiplicity=old_molecule.multiplicity)
for old_atom in old_molecule.atoms:
new_atom = Atom(atno=old_atom.Z,
x=old_atom.r[0],
y=old_atom.r[1],
z=old_atom.r[2])
new_molecule.add_atom(new_atom)
return new_molecule
def pyquante_2_to_1_molecule(old_molecule):
from PyQuante.Atom import Atom
from PyQuante import Molecule
# new_atoms = []
# for old_atom in old_molecule.atoms:
# new_atom = Atom(atno=old_atom.Z,
# x=old_atom.r[0],
# y=old_atom.r[1],
# z=old_atom.r[2])
# new_atoms.append(new_atom)
# new_molecule = Molecule(name=old_molecule.name,
# atomlist=new_atoms,
# units=old_molecule.units,
# charge=old_molecule.charge,
# multiplicity=old_molecule.multiplicity)
new_molecule = Molecule(name=old_molecule.name,
units=old_molecule.units,
charge=old_molecule.charge,
multiplicity=old_molecule.multiplicity)
for old_atom in old_molecule.atoms:
new_atom = Atom(atno=old_atom.Z,
x=old_atom.r[0],
y=old_atom.r[1],
z=old_atom.r[2])
new_molecule.add_atom(new_atom)
return new_molecule
def pyq1_dft(atomtuples=[(2, (0, 0, 0))],
basis='6-31G**',
maxit=10,
xcname='SVWN'):
from PyQuante import Ints, settings, Molecule
from PyQuante.dft import getXC
from PyQuante.MG2 import MG2 as MolecularGrid
from PyQuante.LA2 import mkdens, geigh, trace2
from PyQuante.Ints import getJ
print("PyQ1 DFT run")
atoms = Molecule('Pyq1', atomlist=atomtuples)
bfs = Ints.getbasis(atoms, basis=basis)
S, h, Ints = Ints.getints(bfs, atoms)
nclosed, nopen = nel // 2, nel % 2
assert nopen == 0
enuke = atoms.get_enuke()
grid_nrad = settings.DFTGridRadii
grid_fineness = settings.DFTGridFineness
gr = MolecularGrid(atoms, grid_nrad, grid_fineness)
gr.set_bf_amps(bfs)
orbe, orbs = geigh(h, S)
eold = 0
for i in range(maxit):
D = mkdens(orbs, 0, nclosed)
gr.setdens(D)
J = getJ(Ints, D)
Exc, Vxc = getXC(gr, nel, functional=xcname)
F = h + 2 * J + Vxc
orbe, orbs = geigh(F, S)
Ej = 2 * trace2(D, J)
Eone = 2 * trace2(D, h)
energy = Eone + Ej + Exc + enuke
print(i, energy, Eone, Ej, Exc, enuke)
if np.isclose(energy, eold):
break
eold = energy
return energy
def generate_data():
mol = Molecule.from_file("eth.cml")
scf = SCF(mol, basis="sto3g")
scf.iterate()
shelf = open_shelf()
shelf["scf"]=scf
shelf.close()
def make_grid(maker = np.ogrid):
mol = Molecule.from_file("eth.cml")
mc = mass_centre(mol)
x,y,z = mc
DIM = 5
grid = maker[-DIM + x :DIM +x:32j,-DIM +y:DIM+y:32j,-DIM+z:DIM+z:32j]
return grid
def generate_data():
mol = Molecule.from_file("eth.cml")
scf = SCF(mol, basis="sto3g")
scf.iterate()
shelf = open_shelf()
shelf["scf"] = scf
shelf.close()
def pyq1_dft(atomtuples=[(2,(0,0,0))],basis = '6-31G**',maxit=10,
xcname='SVWN'):
from PyQuante import Ints,settings,Molecule
from PyQuante.dft import getXC
from PyQuante.MG2 import MG2 as MolecularGrid
from PyQuante.LA2 import mkdens,geigh,trace2
from PyQuante.Ints import getJ
print ("PyQ1 DFT run")
atoms = Molecule('Pyq1',atomlist=atomtuples)
bfs = Ints.getbasis(atoms,basis=basis)
S,h,Ints = Ints.getints(bfs,atoms)
nclosed,nopen = nel//2,nel%2
assert nopen==0
enuke = atoms.get_enuke()
grid_nrad = settings.DFTGridRadii
grid_fineness = settings.DFTGridFineness
gr = MolecularGrid(atoms,grid_nrad,grid_fineness)
gr.set_bf_amps(bfs)
orbe,orbs = geigh(h,S)
eold = 0
for i in range(maxit):
D = mkdens(orbs,0,nclosed)
gr.setdens(D)
J = getJ(Ints,D)
Exc,Vxc = getXC(gr,nel,functional=xcname)
F = h+2*J+Vxc
orbe,orbs = geigh(F,S)
Ej = 2*trace2(D,J)
Eone = 2*trace2(D,h)
energy = Eone + Ej + Exc + enuke
print (i,energy,Eone,Ej,Exc,enuke)
if np.isclose(energy,eold):
break
eold = energy
return energy
def make_grid(maker=np.ogrid):
mol = Molecule.from_file("eth.cml")
mc = mass_centre(mol)
x, y, z = mc
DIM = 5
grid = maker[-DIM + x:DIM + x:32j, -DIM + y:DIM + y:32j,
-DIM + z:DIM + z:32j]
return grid
def testLoadFile(self, ):
"""
"""
mol = Molecule.from_file(CML, format="cml")
self.assertEqual(mol[0].atno, 1)
self.assertRaises(IOError,
Molecule.from_file,
INEXISTENT,
format="cml")
def test():
from PyQuante import Molecule
h2 = Molecule('H2',
[(1, (0.00000000, 0.00000000, 0.5)),
(1, (0.00000000, 0.00000000, -0.5))],
units='Angstrom')
h2opt = SteepestDescent(h2)
print h2opt
return
def display_atoms():
mol = Molecule.from_file("eth.cml")
cords = []
power = []
mc = mass_centre(mol)
for atom in mol:
cords.append(atom.r)
power.append(atom.atno)
x, y, z = zip(*cords)
from enthought.mayavi import mlab
mlab.points3d(x, y, z, power, scale_mode='none')
def display_atoms():
mol = Molecule.from_file("eth.cml")
cords=[]
power = []
mc = mass_centre(mol)
for atom in mol:
cords.append(atom.r )
power.append(atom.atno)
x,y,z = zip(*cords)
from enthought.mayavi import mlab
mlab.points3d(x,y,z,power,scale_mode='none')
def pyquante1(self, name="pyq2 molecule"):
"""
Make a PyQuante1 Molecule object that can be passed into that program for
testing/debugging purposes.
"""
from PyQuante import Molecule
atuples = [(a.atno, tuple(a.r)) for a in self.atoms]
return Molecule(name,
atuples,
charge=self.charge,
multiplicity=self.multiplicity)
def test():
import logging
h2 = Molecule('H2',
atomlist=[(1, (0.35, 0, 0)), (1, (-0.35, 0, 0))],
units='Angs')
#logging.info("\nRegular eigensolver")
h2_normal = HFSolver(h2)
h2_normal.iterate()
logging.info("\nNormal eigensolver, in subspace of existing orbitals")
h2_sub = SubspaceSolver(h2, eigh)
h2_sub.iterate()
logging.info("\nDavidson eigensolve in subspace of existing orbitals")
dav = init_davidson(2) # Have to look for more than 1 root
h2_dav = SubspaceSolver(h2, dav)
h2_dav.iterate()
logging.info("\nJacobi eigensolve in subspace of existing orbitals")
jac = init_jacobi()
h2_jac = SubspaceSolver(h2, jac)
h2_jac.iterate()
logging.info("\nDensity Matrix Purification")
from PyQuante.DMP import TCP, init_dmat_solver
solver = init_dmat_solver(TCP)
h2solv = DmatSolver(h2, solver)
h2solv.iterate()
logging.info("\nCanonical Purification")
from PyQuante.DMP import CP, init_dmat_solver
solver = init_dmat_solver(CP)
h2solv = DmatSolver(h2, solver)
h2solv.iterate()
logging.info("\nMcWeeny Purification")
from PyQuante.DMP import McWeeny, init_dmat_solver
solver = init_dmat_solver(McWeeny)
h2solv = DmatSolver(h2, solver)
h2solv.iterate()
logging.info("\nTrace Resetting Purification")
from PyQuante.DMP import TRP, init_dmat_solver
solver = init_dmat_solver(TRP)
h2solv = DmatSolver(h2, solver)
h2solv.iterate()
"""
Calculates the Boron atom using DFT.
"""
from PyQuante import SCF, Molecule, dft, Atom
B = Molecule('Boron',[(5, (0,0,0))])
B.multiplicity = 2
E, eigs, orbitals = dft.dft(B)
print "total energy:", E
print "KS energies:", eigs
#!/usr/bin/env python
from PyQuante import Molecule
from PyQuante.dft import dft
h2o = Molecule('h2o', [(1, (0.7570, 0.5860, 0.0)), (1, (-0.757, 0.5860, 0.0)),
(8, (0, 0, 0))],
units="Bohr")
en, orbe, orbs = dft(h2o, functional="LDA", basis="sto-3g")
energy = get_energy(h, F, D, enuke)
print "%d %f" % (i, energy)
if abs(energy - eold) < 1e-4: break
eold = energy
print "Final HF energy for system %s is %f" % (atoms.name, energy)
return energy, orbe, orbs
# Data
Li_x1 = -0.200966
H_x1 = 1.399033
Li_x2 = -0.351691
H_x2 = 2.448309
# Construct a molecule:
LiH1 = Molecule('LiH1', [('Li', (Li_x1, 0, 0)), ('H', (H_x1, 0, 0))],
units='Angs')
bfs1 = getbasis(LiH1)
S1, h1, Ints1 = getints(bfs1, LiH1)
simple_hf(LiH1, S1, h1, Ints1)
# Make another molecule
LiH2 = Molecule('LiH2', [('Li', (Li_x2, 0, 0)), ('H', (H_x2, 0, 0))],
units='Angs')
bfs2 = getbasis(LiH2)
S2, h2, Ints2 = getints(bfs2, LiH2)
simple_hf(LiH2, S2, h2, Ints2)
# Make a superset of the two basis sets:
bfs_big = bfs1 + bfs2
# and make a basis set with it:
S1a, h1a, Ints1a = getints(bfs_big, LiH1)
#2nd iteration of Hartree Fock Python Implementation, with use of Pyquante as an integral library
#Each numbered section refers to coressponding step in Szabo QM Textbook on page 161
from PyQuante import Molecule, Ints
from PyQuante import LA2 as linalg
from PyQuante.NumWrap import eigh, matrixmultiply
from PyQuante import hartree_fock as HF
#Global Variables############################
convergenceLimit = 1.0 * pow(10, -6)
maxCycle = 50
#Section 1############################
#specify a molecule
molecule = Molecule("H2", [(1, (0, 0, 0)), (1, (0, 0, 1)), (8, (-1, 0, 0))])
basisSet = Ints.getbasis(molecule, "sto-3g")
#Section 2############################
#Overlap Matrix
S = Ints.getS(basisSet)
#Follwing Two matrices compose the core Hamiltonian
#KE Matrix
KE = Ints.getT(basisSet)
#External Potential, Nuclear - Electron Attraction
Vext = Ints.getV(basisSet, molecule)
#Form Hcore
Hcore = KE + Vext
def main(argv):
############################
# Initialize MPI
############################
comm = MPI.COMM_WORLD
rank = comm.rank
############################
parser = argparse.ArgumentParser(
description='Hartree Fock Calculation from scratch')
# molecule information
parser.add_argument('mol', help='xyz file of the molecule', type=str)
parser.add_argument('-basis',
default='sto-3g',
help='basis set to be used in the calculation',
type=str)
parser.add_argument('-charge',
default=0,
help='Charge of the system',
type=float)
parser.add_argument('-units',
default='angs',
help='Units in the xyz file',
type=str)
# HF calculations
parser.add_argument('-MaxIter',
default=100,
help='Maximum number of SCF iterations',
type=int)
parser.add_argument('-eps_SCF',
default=1E-4,
help='Criterion for SCF termination',
type=float)
# LR-TDHF arguments
parser.add_argument(
'-nb_exc',
default=10,
help='Number of excitations to compute in the Davidson diagonalization',
type=int)
parser.add_argument('-tda',
default=0,
help='Perform the Tamm-Dancoff approximation',
type=int)
parser.add_argument(
'-hermitian',
default=1,
help='Reduce the TDHD equation to their hermitian form',
type=int)
# export
parser.add_argument('-nb_print_mo',
default=10,
help='Number of orbitals to be written',
type=int)
parser.add_argument('-export_mo',
default=1,
help='Export the MO in Gaussian Cube format',
type=int)
parser.add_argument('-export_blender',
default=0,
help='Export the MO in bvox format',
type=int)
'''
Possible basis
'3-21g' 'sto3g' 'sto-3g' 'sto-6g'
'6-31g' '6-31g**' '6-31g(d,p)' '6-31g**++' '6-31g++**' '6-311g**' '6-311g++(2d,2p)'
'6-311g++(3d,3p)' '6-311g++(3df,3pd)'
'lacvp'
'ccpvdz' 'cc-pvdz' 'ccpvtz' 'cc-pvtz' 'ccpvqz' 'cc-pvqz' 'ccpv5z' 'cc-pv5z' 'ccpv6z' 'cc-pv6z'
'augccpvdz' 'aug-cc-pvdz' 'augccpvtz' 'aug-cc-pvtz' 'augccpvqz'
'aug-cc-pvqz' 'augccpv5z' 'aug-cc-pv5z' 'augccpv6z' 'aug-cc-pv6z'
'dzvp':'dzvp',
'''
# done
args = parser.parse_args()
if rank == 0:
print '\n\n=================================================='
print '== PyQuante - Linear response TDHF calculation =='
print '== MPI version on %02d procs ==' % (
comm.size)
print '==================================================\n'
#-------------------------------------------------------------------------------------------
#
# PREPARE SIMULATIONS
#
#-------------------------------------------------------------------------------------------
##########################################################
## Read Molecule
##########################################################
# read the xyz file of the molecule
if rank == 0:
print '\t Read the position of the molecule\n\t',
print '-' * 50
f = open(args.mol, 'r')
data = f.readlines()
f.close
# get the molecule name
name_mol = re.split(r'\.|/', args.mol)[-2]
# create the molecule object
xyz = []
for i in range(2, len(data)):
d = data[i].split()
xyz.append((d[0], (float(d[1]), float(d[2]), float(d[3]))))
natom = len(xyz)
mol = Molecule(name=name_mol, units=args.units)
mol.add_atuples(xyz)
mol.set_charge(args.charge)
nelec = mol.get_nel()
if np.abs(args.charge) == 1:
mol.set_multiplicity(2)
if args.charge > 1:
print 'charge superior to one are not implemented'
# get the basis function
bfs = getbasis(mol, args.basis)
nbfs = len(bfs)
nclosed, nopen = mol.get_closedopen()
nocc = nclosed
# get the dipole moment in the AO basis
mu_at_x, mu_at_y, mu_at_z = compute_dipole_atoms(bfs)
mu_tot = mu_at_x + mu_at_y + mu_at_z
if rank == 0:
print '\t\t Molecule %s' % args.mol
print '\t\t Basis %s' % args.basis
print '\t\t %d electrons' % nelec
print '\t\t %d basis functions' % (nbfs)
if _print_basis_:
for i in range(nbfs):
print bfs[i]
# compute all the integrals
if rank == 0:
print '\n\t Compute the integrals and form the matrices'
S, Hcore, Ints = Ints_MPI.getints_mpi(bfs,
mol,
rank,
comm,
_debug_=_debug_mpi_)
##########################################################
##
## HF GROUND STATE
##
##########################################################
comm.Barrier()
######################################################
# only the master proc computes the HF ground state
# That should change somehwow
######################################################
if rank == 0:
################################################
# compute the HF ground state of the system
################################################
print '\n\t Compute the ground state HF Ground State\n\t',
print '-' * 50
L, C, P = rhf(mol,
bfs,
S,
Hcore,
Ints,
MaxIter=args.MaxIter,
eps_SCF=args.eps_SCF)
print '\t Energy of the HF orbitals\n\t',
print '-' * 50
index_homo = nocc - 1
nb_print = int(min(nbfs, args.nb_print_mo) / 2)
for ibfs in range(index_homo - nb_print + 1,
index_homo + nb_print + 1):
print '\t\t orb %02d \t occ %1.1f \t\t Energy %1.3f eV' % (
ibfs, np.abs(
2 * P[ibfs, ibfs].real), L[ibfs].real / hartree2ev)
################################################
## Export the MO in VMD Format
################################################
if args.export_mo:
print '\t Export MO Gaussian Cube format'
index_homo = nocc - 1
nb_print = int(min(nbfs, args.nb_print_mo) / 2)
fmo_names = []
for ibfs in range(index_homo - nb_print + 1,
index_homo + nb_print + 1):
if ibfs <= index_homo:
motyp = 'occ'
else:
motyp = 'virt'
file_name = mol.name + '_mo' + '_' + motyp + '_%01d.cube' % (
ibfs)
xyz_min, nb_pts, spacing = mesh_orb(file_name, mol, bfs, C,
ibfs)
fmo_names.append(file_name)
##########################################################
## Export the MO in bvox Blender format
##########################################################
if args.export_blender:
print '\t Export MO volumetric data for Blender'
bvox_files_mo = []
for fname in fmo_names:
fn = cube2blender(fname)
bvox_files_mo.append(fn)
## Create the Blender script to visualize the orbitals
path_to_files = os.getcwd()
pdb_file = name_mol + '.pdb'
create_pdb(pdb_file, args.mol, args.units)
# create the blender file
blname = name_mol + '_mo_volumetric.py'
create_blender_script_mo(blname, xyz_min, nb_pts, spacing,
pdb_file, bvox_files_mo,
path_to_files)
##########################################################
##
## LR-TDHF Calculations
##
##########################################################
comm.Barrier()
if rank == 0:
print '\n\t Compute the LR-TDHF response of the system\n\t',
print '-' * 50
if rank == 0:
print '\t\t Transform the 2e integrals in the MO basis'
# Rearrange the integrals with MPI
# so far it does not work
# broadcast the C matrix from 0 to all the procs
#if rank != 0:
# C = np.zeros((nbfs,nbfs))
#comm.Bcast(C,root=0)
# rearrange the INTs
#MOInts_mpi = Ints_MPI.TransformInts_mpi(Ints,C,rank,comm,_debug_mpi_)
# master proc determine which orbitals to account for
if rank == 0:
# rearrange the integrals with only 1 proc.
MOInts = Ints_MPI.TransformInts(Ints, C)
# energies of the occupied/virtual orbitals
eocc, evirt = L[:nocc], L[nocc:]
nb_hole, nb_elec = len(eocc), len(evirt)
# index of the excitations
nb_exc = nb_hole * nb_elec
ind_hole = range(nocc - 1, -1, -1)
ind_elec = range(nocc, nbfs)
index_exc = [x for x in itertools.product(ind_hole, ind_elec)]
# init the matrices
A = np.zeros((nb_exc, nb_exc))
if not args.tda:
B = np.zeros((nb_exc, nb_exc))
# form the A and B matrices
for e1 in range(nb_exc):
for e2 in range(nb_exc):
i, j = index_exc[e1][0], index_exc[e2][0]
a, b = index_exc[e1][1], index_exc[e2][1]
# coulomb/exchange integrals for A
j_int = MOInts[intindex(i, a, j, b)]
k_int = MOInts[intindex(i, j, a, b)]
# diagonal/offdiagonal element of A
if e1 == e2:
eif = L[a] - L[i]
A[e1, e2] = eif + j_int - k_int
else:
A[e1, e2] = j_int - k_int
# B matrix
if not args.tda:
# coulomb/exchange integrals
j_int = MOInts[intindex(i, a, b, j)]
k_int = MOInts[intindex(i, b, a, j)]
B[e1, e2] = j_int - k_int
# for the total matrix
# and diagonalize it
# in the non-Hermitian case
if not args.hermitian:
if args.tda:
Q = A
B = np.zeros((nb_exc, nb_exc))
I = np.eye(nb_exc)
else:
Q = np.zeros((2 * nb_exc, 2 * nb_exc))
Q[:nb_exc, :nb_exc] = A
Q[nb_exc:, nb_exc:] = np.conj(A)
Q[:nb_exc, nb_exc:] = B
Q[nb_exc:, :nb_exc] = np.conj(B)
I = np.eye(2 * nb_exc)
I[nb_exc:, nb_exc:] *= -1
# diagonalize the matrix
if args.nb_exc < nbfs:
w, Cex = scla.eig(Q, b=I, eigvals=[0, args.nb_exc])
else:
w, Cex = scla.eig(Q, b=I)
# for the total matrix
# and diagonalize it
# in the Hermitian case
else:
if args.tda:
qm = scla.sqrtm(A)
qp = A
else:
qm = scla.sqrtm(A - B)
qp = A + B
Q = np.dot(qm, np.dot(qp, qm))
print '\t\t Diagonalize the %02dx%02d response matrix' % (nb_exc,
nb_exc)
if args.nb_exc < nbfs:
w2, Cex = scla.eigh(Q, eigvals=[0, args.nb_exc])
else:
w2, Cex = scla.eigh(Q)
w = np.sqrt(w2)
print '\n\t Energy of HF excitation\n\t',
print '-' * 50
for iexc in range(len(w)):
# frequency
freq = w[iexc].real
# print the excitaiton in details
if _print_detail_exc_:
print_first = 1
for kxc in range(nb_exc):
trans = Cex[kxc, iexc]**2
init, final = index_exc[kxc][0], index_exc[kxc][1]
osc = 2. / 3 * freq * (np.inner(
C[:, init],
np.inner(mu_tot, C[:, final]).T))**2
if trans > 0.001:
print '\t\t \t \t \t \t \t %02d->%02d (%1.3f %%)\t osc %1.3f' % (
init, final, trans, osc)
# print only the max contribution
else:
# maximum contrbution
index_max = np.argmax(Cex[:, iexc]**2)
max_trans = Cex[index_max, iexc]**2
init_max, final_max = index_exc[index_max][0], index_exc[
index_max][1]
osc = 2. / 3 * freq * (np.inner(
C[:, init_max],
np.inner(mu_tot, C[:, final_max]).T))**2
print '\t\t exc %02d \t Energy %1.3f eV \t %02d->%02d (%1.3f %%)\t osc %1.3f' \
%(iexc,freq/hartree2ev,init_max,final_max,max_trans,osc)
if rank == 0:
print '\n\n=================================================='
print '== Calculation done =='
print '==================================================\n'
"""
Calculates the Radon atom using HF.
"""
import logging
from PyQuante import SCF, Molecule, dft, Atom
from basis_rn_ano import basis_data
logging.basicConfig(level=logging.DEBUG)
R = Molecule('Radon',[(86, (0,0,0))])
R.multiplicity = 1
hf = SCF(R, method="HF", basis="6-31G**", basis_data=basis_data)
hf.iterate()
# print some info:
print "HF Results: energy =", hf.energy
print "orbital energies:", hf.solver.orbe
def build_molecule(self, *a, **kw):
from PyQuante import Molecule
self.molecule = Molecule(*a, **kw)
def test():
from PyQuante import Molecule
from mpi4py import MPI
############################
# Initialize MPI
############################
comm = MPI.COMM_WORLD
rank = comm.rank
############################
if rank == 0:
print '\n'
print '#' * 60
print '# Parallel PyQuante'
print '# Integral calculation with MPI'
print '#' * 60
tinit = time.time()
print '\n'
#####################################
# Creates the molecule
#####################################
mol = 'benzene.xyz'
units = 'angs'
basis_set = '6-31g'
# read the xyz file of the molecule
if rank == 0:
print '\t Read molecule position'
f = open(mol, 'r')
data = f.readlines()
f.close
# create the molecule object
xyz = []
for i in range(2, len(data)):
d = data[i].split()
xyz.append((d[0], (float(d[1]), float(d[2]), float(d[3]))))
natom = len(xyz)
mol = Molecule(name='molecule', units=units)
mol.add_atuples(xyz)
nelec = mol.get_nel()
#####################################
# get the basis function
#####################################
basis = getbasis(mol, basis_set)
nbfs = len(basis)
nclosed, nopen = mol.get_closedopen()
nocc = nclosed
#####################################
# Print for debug
#####################################
if rank == 0:
print '\t Basis %s' % basis_set
print '\t %d basis functions' % (nbfs)
print '\t %d shells\n ' % (len(basis.shells))
if 0:
for i in range(nbfs):
print basis[i]
comm.barrier()
#####################################
# compute all the integrals
#####################################
S, h, Ints = getints_mpi(basis, mol, rank, comm, _debug_=True)
comm.barrier()
if rank == 0:
tfinal = time.time()
print '\n\t Total computation time %f ' % (tfinal - tinit)
#!/usr/bin/env python
from PyQuante import Molecule
from PyQuante.dft import dft
coord = [(1, (0.0998334, 0.995004, -0.6)), (1, (0.911616, 0.411044, 1.6)),
(1, (0.811782, -0.58396, -0.6)), (1, (-0.0998334, -0.995004, 1.6)),
(1, (-0.911616, -0.411044, -0.6)), (1, (-0.811782, 0.583961, 1.6)),
(6, (0, 0, 0)), (6, (0, 0, 1))]
ethane = Molecule('ethane', coord, units="Angstrom")
en, orbe, orbs = dft(ethane, functional="LDA", basis="sto-3g")
#!/usr/bin/env python
from PyQuante import Molecule
from PyQuante.dft import dft
n2 = Molecule('n2', [(7, (0, 0, 0)), (7, (0, 0, 1.097600))], units="Angstrom")
en, orbe, orbs = dft(n2, functional="LDA", basis="sto-3g")
from PyQuante import Molecule, SCF
# Define the atom
he = Molecule('he', atomlist=[(2, (0, 0, 0))], charge=0, multiplicity=1)
# Run HF
solver = SCF(he, method="HF", basis="dzvp")
solver.iterate()
# Show result
print solver
print "HF Energy = ", solver.energy
print "---With fractional charge---"
he = Molecule('he', atomlist=[(2.04, (0, 0, 0))], charge=0, multiplicity=1)
# Run HF
solver = SCF(he, method="HF", basis="dzvp")
solver.iterate()
# Show result
print solver
print "HF Energy = ", solver.energy
#!/usr/bin/env python
from PyQuante import Molecule
from PyQuante.dft import dft
h2 = Molecule('h2', [(1, (0, 0, -.36700000000000000000)),
(1, (0, 0, 0.36700000000000000000))],
units="Angstrom")
en, orbe, orbs = dft(h2, functional="LDA", basis="sto-3g")
#!/usr/bin/env python2
from PyQuante import Molecule
from PyQuante.dft import dft
he = Molecule('he', [(2, (0, 0, 0))], units="Angstrom")
en, orbe, orbs = dft(he, functional="LDA", basis="sto-3g")
"""
Calculates the H2 molecule using UHF.
And plots the charge density along the x-axis.
"""
from PyQuante import SCF, Molecule
from PyQuante.NumWrap import arange
from pylab import plot, savefig
# Do the lda calculation:
h2 = Molecule('h2', [(1, (-0.7, 0, 0)), (1, (0.7, 0, 0))])
hf = SCF(h2, method="UHF", basis="6-31G**")
hf.iterate()
# print some info:
print "UHF Results: energy =", hf.energy
print "orbital energies:", hf.solvera.orbe
# Get the items we'll need to compute the density with
orbs = hf.solvera.orbs
bfs = hf.basis_set.get()
nclosed,nopen = h2.get_closedopen()
nbf = len(bfs)
x,y,z = 0, 0, 0
xs = arange(-1.0, 1.1, 0.1)
ds = []
for x in xs:
amp_xyz = 0
for i in range(nclosed):
def main(argv):
parser = argparse.ArgumentParser(
description='Hartree Fock Calculation from scratch')
# molecule information
parser.add_argument('mol', help='xyz file of the molecule', type=str)
parser.add_argument('-basis',
default='sto-3g',
help='basis set to be used in the calculation',
type=str)
parser.add_argument('-charge',
default=0,
help='Charge of the system',
type=float)
parser.add_argument('-units',
default='angs',
help='Units in the xyz file',
type=str)
# HF calculations
parser.add_argument('-MaxIter',
default=100,
help='Maximum number of SCF iterations',
type=int)
parser.add_argument('-eps_SCF',
default=1E-4,
help='Criterion for SCF termination',
type=float)
# field information
parser.add_argument('-ffreq',
default=0.1,
help='Frequency of the field',
type=float)
parser.add_argument('-fint',
default=0.05,
help='Intensity of the field',
type=float)
parser.add_argument('-ft0',
default=0.5,
help='center of the field for gsin',
type=float)
parser.add_argument('-fsigma',
default=0.25,
help='sigma of the field for gsin',
type=float)
parser.add_argument('-fform', default='sin', help='field form', type=str)
parser.add_argument('-fdir',
default='x',
help='direction of the field',
type=str)
# Propagation
parser.add_argument('-tmax',
default=200,
help='maximum evolution time',
type=float)
parser.add_argument('-nT',
default=200,
help='number of time step',
type=int)
parser.add_argument('-time_unit',
default='au',
help='unit of tmax',
type=str)
# export
parser.add_argument('-nb_print_mo',
default=10,
help='Number of orbitals to be written',
type=int)
'''
Possible basis
'3-21g' 'sto3g' 'sto-3g' 'sto-6g'
'6-31g' '6-31g**' '6-31g(d,p)' '6-31g**++' '6-31g++**' '6-311g**' '6-311g++(2d,2p)'
'6-311g++(3d,3p)' '6-311g++(3df,3pd)'
'lacvp'
'ccpvdz' 'cc-pvdz' 'ccpvtz' 'cc-pvtz' 'ccpvqz' 'cc-pvqz' 'ccpv5z' 'cc-pv5z' 'ccpv6z' 'cc-pv6z'
'augccpvdz' 'aug-cc-pvdz' 'augccpvtz' 'aug-cc-pvtz' 'augccpvqz'
'aug-cc-pvqz' 'augccpv5z' 'aug-cc-pv5z' 'augccpv6z' 'aug-cc-pv6z'
'dzvp':'dzvp',
'''
# done
args = parser.parse_args()
print '\n\n=================================================='
print '== PyQuante - Time-dependent hartree-fock =='
print '==================================================\n'
#-------------------------------------------------------------------------------------------
#
# PREPARE SIMULATIONS
#
#-------------------------------------------------------------------------------------------
##########################################################
## Read Molecule
##########################################################
# read the xyz file of the molecule
print '\t Read molecule position'
f = open(args.mol, 'r')
data = f.readlines()
f.close
# get the molecule name
name_mol = re.split(r'\.|/', args.mol)[-2]
# create the molecule object
xyz = []
for i in range(2, len(data)):
d = data[i].split()
xyz.append((d[0], (float(d[1]), float(d[2]), float(d[3]))))
natom = len(xyz)
mol = Molecule(name=name_mol, units=args.units)
mol.add_atuples(xyz)
mol.set_charge(args.charge)
nelec = mol.get_nel()
if np.abs(args.charge) == 1:
mol.set_multiplicity(2)
if args.charge > 1:
print 'charge superior to one are not implemented'
# get the basis function
bfs = getbasis(mol, args.basis)
nbfs = len(bfs)
nclosed, nopen = mol.get_closedopen()
nocc = nclosed
print '\t\t Molecule %s' % args.mol
print '\t\t Basis %s' % args.basis
print '\t\t %d basis functions' % (nbfs)
if _print_basis_:
for i in range(nbfs):
print bfs[i]
# compute all the integrals
print '\n\t Compute the integrals and form the matrices'
S, Hcore, Ints = getints(bfs, mol)
print '\t Compute the transition dipole moments'
mu_at = compute_dipole_atoms(bfs, args.fdir)
##########################################################
## Compute the HF GROUND STATE
##########################################################
print '\n\t Compute the ground state HF Ground State\n\t',
print '-' * 50
L, C, Cp, F0, F0p, D, Dp, P, X = rhf(mol,
bfs,
S,
Hcore,
Ints,
MaxIter=args.MaxIter,
eps_SCF=args.eps_SCF)
print '\t Energy of the HF orbitals\n\t',
print '-' * 50
index_homo = nocc - 1
nb_print = int(min(nbfs, args.nb_print_mo) / 2)
for ibfs in range(index_homo - nb_print + 1, index_homo + nb_print + 1):
print '\t\t orb %02d \t occ %1.1f \t\t Energy %1.3f Ha' % (
ibfs, np.abs(2 * P[ibfs, ibfs].real), L[ibfs].real)
# store the field free eigenstates
C0 = np.copy(C)
C0p = np.copy(Cp)
# invert of the X matrix
Xm1 = np.linalg.inv(X)
##########################################################
## Transform the matrices in the OB
##########################################################
# pass the other matrices as well
Hcore_p = simx(Hcore, X, 'T')
mu_at_p = simx(mu_at, X, 'T')
# copy the Fock matrix
Fp = np.copy(F0p)
# transtion matrix at t=0
mup = mu_at_p
# check if everythong is ok
if _check_ortho_:
w, u = np.linalg.eigh(F0p)
if np.sum(np.abs(w - L)) > 1E-3:
print '\t == Warning orthonormalisation issue'
sys.exit()
#-------------------------------------------------------------------------------------------
#
# TEST IF EVERYTHING IS OF SO FAR
#
#-------------------------------------------------------------------------------------------
# verify the basis transformation between
# Atomic Orbitals and Orthonormal orbitals
#
if _test_:
print '\n\t Run Check on the matrices'
#print'\n'
#print'='*40
print '\t\t Verify the basis transformation from diagonal to AO basis ',
x = np.dot(np.diag(L), np.linalg.inv(C))
x = np.dot(C, x)
x = np.dot(S, x)
if np.abs(np.sum(x - F0)) < 1E-3:
print '\t Check'
else:
print '\t NOT OK'
#print'='*40
if _verbose_:
print '\t\t reconstructed Fock matrix'
print x
print '\t\t original Fock matrix'
print F0
#print'\n\t'
#print'='*40
print '\t\t Verify the basis transformation from AO to diagonal basis ',
y = np.dot(F0, C)
y = np.dot(np.linalg.inv(S), y)
y = np.dot(np.linalg.inv(C), y)
if np.abs(np.sum(y - np.diag(L))) < 1E-3:
print '\t Check'
else:
print '\t NOT OK'
#print'='*40
if _verbose_:
print '\t\t reconstructed eigenvalues'
print y
print '\t\t original eigenvalues'
print L
#
# verify the basis transformation between
# Atomic Orbitals and Orthonormal orbitals
#
if _test_:
#print'\n'
#print'='*40
print '\t\t Verify the basis transformation from AO basis to ORTHO basis ',
#print'='*40
if np.abs(np.sum(D - np.dot(X, np.dot(Dp, X.T)))) < 1E-3:
print '\t Check'
else:
print '\t NOT OK'
if _verbose_:
print '\t\t reconstructed density in the AO'
print np.dot(X, np.dot(Dp, X.T))
print '\t\t Original density in the AO'
print D
#
# verify the basis transformation between
# Atomic Orbitals and Orthonormal orbitals
#
if _test_:
#print'\n'
#print'='*40
print '\t\t Verify the basis transformation from AO basis to ORTHO basis ',
#print'='*40
if np.abs(np.sum(Dp - np.dot(Xm1, np.dot(D, Xm1.T)))) < 1E-3:
print '\t Check'
else:
print '\t NOT OK'
if _verbose_:
print '\t\t reconstructed density in the OB'
print np.dot(Xm1, np.dot(D, Xm1.T))
print '\t\t original density in the OB'
print Dp
# test if the Fock matrix and densitu matrix in OB
# share the same eigenbasis
# due to degeneracies in the density matrix only a few
# eigenvectors might be the same
if _verbose_:
print '\t\t verify that the Fock matrix and the density matrix '
print '\t\t in the ORTHOGONAL BASIS have the same eigenvector',
lf, cf = scla.eigh(F0p)
r = 1E-6 * np.random.rand(nbfs, nbfs)
r += r.T
ld, cd = scla.eigh(Dp + r)
x1 = simx(Dp, cf, 'N')
x2 = simx(F0p, cd, 'N')
s1 = np.sum(np.abs(x1 - np.diag(np.diag(x1))))
s2 = np.sum(np.abs(x2 - np.diag(np.diag(x2))))
if s1 < 1E-6 and s2 < 1E-6:
print '\t\t Check'
else:
print '\t\t NOT OK'
if _verbose_:
print '\t\tDensity matrix in eigenbasis of the Fock matrix'
print np.array_str(x1, suppress_small=True)
print '\t\t\Fock matrix in eigenbasis of the Density matrix'
print np.array_str(x2, suppress_small=True)
print '\n'
print '\t\t',
print '=' * 40
print '\t\teigenvector/eigenvalues of the fock matrix'
print lf
print cf
print ''
print '\t\teigenvector/eigenvalues of the density matrix'
print ld
print cd
print '\t\t',
print '=' * 40
#
# check the initial population of the molecular orbital
#
if _verbose_:
print '\t\t',
print '=' * 40
print '\t\t Initial population of the molecular orbitals'
print '\t\t ',
for i in range(len(P)):
print '%1.3f ' % (P[i, i].real),
print ''
print '\t\t',
print '=' * 40
#
#-------------------------------------------------------------------------------------------
#
# SIMUALTIONS
#
#-------------------------------------------------------------------------------------------
##########################################################
## Define time and outputs
##########################################################
if args.time_unit == 'fs':
tmax_convert = args.tmax * 1E-15 / au2s
elif args.time_unit == 'ps':
tmax_convert = args.tmax * 1E-12 / au2s
elif args.time_unit == 'au':
tmax_convert = args.tmax
# a few shortcut
ffreq = args.ffreq
fint = args.fint
ft0 = args.ft0 * tmax_convert
fsigma = args.fsigma * tmax_convert
fform = args.fform
# readjust the frequency in case it is not specified
if ffreq < 0:
ffreq = L[nocc] - L[nocc - 1]
print '\n\t Field frequency adjusted to %f' % (ffreq)
T = np.linspace(0, tmax_convert, args.nT)
Tplot = np.linspace(0, args.tmax, args.nT)
FIELD = np.zeros(args.nT)
N = np.zeros((nbfs, args.nT))
Q = np.zeros((natom, args.nT))
mu0 = 0
for i in range(natom):
Q[i, :] = mol[i].Z
mu0 += mol[i].Z * mol.atoms[i].r[0]
MU = mu0 * np.ones(args.nT)
dt = T[1] - T[0]
##########################################################
## Loop over time
##########################################################
print '\n'
print '\t Compute the TDHF dynamics'
print '\t Simulation done at %d percent' % (0),
for iT in range(0, args.nT):
################################################################
## TIMER
################################################################
if iT * 10 % int(args.nT) == 0:
sys.stdout.write('\r\t Simulation done at %d percent' %
(iT * 100 / args.nT))
sys.stdout.flush()
################################################################
## Compute the observable
################################################################
# compute the Lowdin atomic charges
for iorb in range(nbfs):
atid = bfs[iorb].atid
Q[atid, iT] -= 2 * Dp[iorb, iorb].real
# compute the population of the orbitals
for iorb in range(nbfs):
N[iorb,
iT] = (np.dot(C0p[:, iorb], np.dot(Dp.real, C0p[:, iorb].T)) /
np.linalg.norm(C0p[:, iorb])**2).real
# compute the instantaneous dipole
MU[iT] -= np.trace(np.dot(mu_at, D)).real
######################################
## Propagation
######################################
if _predict_ and iT < args.nT - 1:
# predict the density matrix
dp = propagate_dm(Dp, Fp, dt, method='relax')
#predicted dm in AO basis
d = np.dot(X, np.dot(dp, X.T))
# value of the field
fp1 = compute_field(T[iT + 1],
ffreq=ffreq,
fint=fint,
t0=ft0,
s=fsigma,
fform=fform)
mup_p1 = mu_at_p * fp1
# predicted fock matrix
fp = compute_F(d, Hcore_p, X, Ints, mup_p1)
# form the intermediate fock matrix
fm = 0.5 * (Fp + fp)
# propagte the density matrix with that
Dp = propagate_dm(Dp, fm, dt, method='relax')
else:
# propagte the density matrix with that
Dp = propagate_dm(Dp, Fp, dt, method='relax')
######################################
## New Density Matrix in AO
######################################
# DM in AO basis
D = np.dot(X, np.dot(Dp, X.T))
######################################
## New Field
######################################
# value of the field
FIELD[iT] = compute_field(T[iT],
ffreq=ffreq,
fint=fint,
t0=ft0,
s=fsigma,
fform=fform)
mup = mu_at_p * FIELD[iT]
######################################
## New Fock Matrix
######################################
# new Fock matrix
Fp = compute_F(D, Hcore_p, X, Ints, mup)
sys.stdout.write('\r\t Simulation done at 100 percent')
# save all the data
print '\n\t Save data\n'
np.savetxt('time.dat', Tplot)
np.savetxt('orb_pops.dat', N)
np.savetxt('charges.dat', Q)
np.savetxt('dipole.dat', MU)
np.savetxt('field.dat', FIELD)
#-------------------------------------------------------------------------------------------
#
# EXPORT THE RESULTS
#
#-------------------------------------------------------------------------------------------
##########################################################
## PLOT THE DATA WITH MATPLOTLIB
##########################################################
if _plot_:
plot(Tplot, FIELD, N, Q, MU, cutlow=0.05, cuthigh=0.9)
##########################################################
## Export the MO in VMD Format
##########################################################
if _export_mo_:
print '\t Export MO Gaussian Cube format'
index_homo = nocc - 1
nb_print = int(min(nbfs, args.nb_print_mo) / 2)
fmo_names = []
for ibfs in range(index_homo - nb_print + 1,
index_homo + nb_print + 1):
if ibfs <= index_homo:
motyp = 'occ'
else:
motyp = 'virt'
file_name = mol.name + '_mo' + '_' + motyp + '_%01d.cube' % (index)
xyz_min, nb_pts, spacing = mesh_orb(file_name, mol, bfs, C0, ibfs)
fmo_names.append(file_name)
##########################################################
## Export the MO
## in bvox Blender format
##########################################################
if _export_blender_:
print '\t Export MO volumetric data for Blender'
bvox_files_mo = []
for fname in fmo_names:
fn = cube2blender(fname)
bvox_files_mo.append(fn)
##########################################################
## Create the
## Blender script to visualize the orbitals
##########################################################
path_to_files = os.getcwd()
pdb_file = name_mol + '.pdb'
create_pdb(pdb_file, args.mol, args.units)
# create the blender file
blname = name_mol + '_mo_volumetric.py'
create_blender_script_mo(blname, xyz_min, nb_pts, spacing,
pdb_file, bvox_files_mo, path_to_files)
##########################################################
## Export the MO DYNAMICS in VMD Format
##########################################################
if _export_mo_dynamics_:
# step increment
nstep_mo = 4
# resolution i.e. point per angstrom
ppa = 1
# just a test
norm = 1 - np.min(N[0, :])
# loop to create all the desired cube files
fdyn_elec, fdyn_hole = [], []
for iT in range(0, args.nT, nstep_mo):
if iT * 10 % int(args.nT) == 0:
sys.stdout.write(
'\r\t Export Cube File \t\t\t\t %d percent done' %
(iT * 100 / args.nT))
sys.stdout.flush()
felec, fhole, xyz_min, nb_pts, spacing = mesh_exc_dens(
mol, bfs, N, C0, iT, nocc, resolution=ppa)
fdyn_elec.append(felec)
fdyn_hole.append(fhole)
sys.stdout.write('\r\t Export Cube File \t\t\t\t 100 percent done\n')
# create the vmd script to animate the voxel
create_vmd_anim(mol.name, args.nT, nstep_mo)
##########################################################
## Export the DYN
## in bvox Blender format
##########################################################
if _export_blender_:
print '\t Export volumetric data for Blender'
# create the bvox files for electron
bvox_files_dyn_elec = []
for fname in fdyn_elec:
fn = cube2blender(fname)
bvox_files_dyn_elec.append(fn)
# create the bvox files for holes
bvox_files_dyn_hole = []
for fname in fdyn_hole:
fn = cube2blender(fname)
bvox_files_dyn_hole.append(fn)
# create the pdb file
pdb_file = name_mol + '.pdb'
create_pdb(pdb_file, args.mol, args.units)
# path to files
path_to_files = os.getcwd()
# create the blender script
blname = name_mol + '_traj_volumetric.py'
create_blender_script_traj(blname, xyz_min, nb_pts, spacing,
pdb_file, bvox_files_dyn_elec,
bvox_files_dyn_hole, path_to_files)
print '\n\n=================================================='
print '== Calculation done =='
print '==================================================\n'
#!/usr/bin/env python
from PyQuante import Molecule
from PyQuante.dft import dft
lih = Molecule('LiH', [(1, (0, 0, -1.210905)), (3, (0, 0, 0.403635))],
units="Bohr")
en, orbe, orbs = dft(lih, functional="LDA", basis="sto-3g")
def Edot(method='ROHF'):
O = Molecule('O', atomlist=[('O', (0, 0, 0))], multiplicity=3)
job = SCF(O, method=method, basis='6-31G**')
job.iterate()
return job.energy
def testGuess(self, ):
"""
"""
mol = Molecule.from_file(CML)
self.assertRaises(IOError, Molecule.from_file, INEXISTENT)
def pyq1_rohf(atomtuples=[(2,(0,0,0))],basis = '6-31G**',maxit=10,mult=3):
from PyQuante import Ints,settings,Molecule
from PyQuante.hartree_fock import get_energy
from PyQuante.MG2 import MG2 as MolecularGrid
from PyQuante.LA2 import mkdens,geigh,trace2,simx
from PyQuante.Ints import getJ,getK
print ("PyQ1 ROHF run")
atoms = Molecule('Pyq1',atomlist=atomtuples,multiplicity=mult)
bfs = Ints.getbasis(atoms,basis=basis)
S,h,I2e = Ints.getints(bfs,atoms)
nbf = norbs = len(bfs)
nel = atoms.get_nel()
nalpha,nbeta = atoms.get_alphabeta()
enuke = atoms.get_enuke()
orbe,orbs = geigh(h,S)
eold = 0
for i in range(maxit):
Da = mkdens(orbs,0,nalpha)
Db = mkdens(orbs,0,nbeta)
Ja = getJ(I2e,Da)
Jb = getJ(I2e,Db)
Ka = getK(I2e,Da)
Kb = getK(I2e,Db)
Fa = h+Ja+Jb-Ka
Fb = h+Ja+Jb-Kb
energya = get_energy(h,Fa,Da)
energyb = get_energy(h,Fb,Db)
eone = (trace2(Da,h) + trace2(Db,h))/2
etwo = (trace2(Da,Fa) + trace2(Db,Fb))/2
energy = (energya+energyb)/2 + enuke
print (i,energy,eone,etwo,enuke)
if abs(energy-eold) < 1e-5: break
eold = energy
Fa = simx(Fa,orbs)
Fb = simx(Fb,orbs)
# Building the approximate Fock matrices in the MO basis
F = 0.5*(Fa+Fb)
K = Fb-Fa
# The Fock matrix now looks like
# F-K | F + K/2 | F
# ---------------------------------
# F + K/2 | F | F - K/2
# ---------------------------------
# F | F - K/2 | F + K
# Make explicit slice objects to simplify this
do = slice(0,nbeta)
so = slice(nbeta,nalpha)
uo = slice(nalpha,norbs)
F[do,do] -= K[do,do]
F[uo,uo] += K[uo,uo]
F[do,so] += 0.5*K[do,so]
F[so,do] += 0.5*K[so,do]
F[so,uo] -= 0.5*K[so,uo]
F[uo,so] -= 0.5*K[uo,so]
orbe,mo_orbs = np.linalg.eigh(F)
orbs = np.dot(orbs,mo_orbs)
return energy,orbe,orbs
def testLoadString(self):
mol = Molecule.from_string(open(CML).read(), "cml")
self.assertEqual(mol.charge, 0)
self.assertEqual(mol.multiplicity, 1)
def testGuess(self,):
"""
"""
mol = Molecule.from_file(CML)
self.assertRaises(IOError, Molecule.from_file, INEXISTENT)
from PyQuante import Molecule
from PyQuante.Ints import getbasis
h2 = Molecule('h2',[('H',(0,0,-0.5)),('H',(0,0,0.5))],units='Angs')
basis = getbasis(h2,basis_data='sto-3g')
nbf = len(basis)
h2.inertial()
print "STO-3G z"
for i in range(nbf):
for j in range(nbf):
print i,j,basis[i].multipole(basis[j],0,0,1)
# Sheesh! I don't have 6-31g in PyQuante
print '6-31G CH4 1'
ch4 = Molecule('ch4',
[('C',(0.0, 0.0, 0.0)),
('H',(0.0, 0.0, 1.083658)),
('H',(1.021683, 0.0, -0.361219)),
('H',(-0.510841, 0.884804, -0.361219)),
('H',(-0.510841,-0.884804, -0.361219)),],
units='Angs')
ch4.inertial()
# This should give the same results, but without the inertial coordinate
# transformation
#ch4 = Molecule('ch4',
# [(6,( 0.0000000000,-0.0000000781, 0.0000001487)),
# (1,( 0.0000000000,-0.6085461813,-1.9553066848)),
def testMultiOptions(self):
mol = Molecule.from_file(CML, format="cml")
self.assertEqual(mol.charge, 0)
self.assertEqual(mol.multiplicity, 1)
def energy(R=1.217, method='UHF'):
O2 = Molecule('O2',atomlist=[('O',(0,0,0)),('O',(R,0,0))],\
units='Angstrom',multiplicity=3)
O2abinitio = SCF(O2, method=method, basis='6-31G**')
O2abinitio.iterate()
return O2abinitio.energy
def testLoadString(self):
mol = Molecule.from_string(open(CML).read(), "cml")
self.assertEqual(mol.charge, 0)
self.assertEqual(mol.multiplicity, 1)
def testMultiOptions(self):
mol = Molecule.from_file(CML, format="cml")
self.assertEqual(mol.charge, 0)
self.assertEqual(mol.multiplicity, 1)
#!/usr/bin/env python2
from PyQuante import Molecule
from PyQuante.dft import dft
be = Molecule('be', [(4, (0, 0, 0))], units="Angstrom")
en, orbe, orbs = dft(be, functional="LDA", basis="sto-3g")
def testLoadFile(self,):
"""
"""
mol = Molecule.from_file(CML, format="cml")
self.assertEqual(mol[0].atno, 1)
self.assertRaises(IOError, Molecule.from_file, INEXISTENT, format="cml")
def pyq1_rohf(atomtuples=[(2, (0, 0, 0))], basis='6-31G**', maxit=10, mult=3):
from PyQuante import Ints, settings, Molecule
from PyQuante.hartree_fock import get_energy
from PyQuante.MG2 import MG2 as MolecularGrid
from PyQuante.LA2 import mkdens, geigh, trace2, simx
from PyQuante.Ints import getJ, getK
print("PyQ1 ROHF run")
atoms = Molecule('Pyq1', atomlist=atomtuples, multiplicity=mult)
bfs = Ints.getbasis(atoms, basis=basis)
S, h, I2e = Ints.getints(bfs, atoms)
nbf = norbs = len(bfs)
nel = atoms.get_nel()
nalpha, nbeta = atoms.get_alphabeta()
enuke = atoms.get_enuke()
orbe, orbs = geigh(h, S)
eold = 0
for i in range(maxit):
Da = mkdens(orbs, 0, nalpha)
Db = mkdens(orbs, 0, nbeta)
Ja = getJ(I2e, Da)
Jb = getJ(I2e, Db)
Ka = getK(I2e, Da)
Kb = getK(I2e, Db)
Fa = h + Ja + Jb - Ka
Fb = h + Ja + Jb - Kb
energya = get_energy(h, Fa, Da)
energyb = get_energy(h, Fb, Db)
eone = (trace2(Da, h) + trace2(Db, h)) / 2
etwo = (trace2(Da, Fa) + trace2(Db, Fb)) / 2
energy = (energya + energyb) / 2 + enuke
print(i, energy, eone, etwo, enuke)
if abs(energy - eold) < 1e-5: break
eold = energy
Fa = simx(Fa, orbs)
Fb = simx(Fb, orbs)
# Building the approximate Fock matrices in the MO basis
F = 0.5 * (Fa + Fb)
K = Fb - Fa
# The Fock matrix now looks like
# F-K | F + K/2 | F
# ---------------------------------
# F + K/2 | F | F - K/2
# ---------------------------------
# F | F - K/2 | F + K
# Make explicit slice objects to simplify this
do = slice(0, nbeta)
so = slice(nbeta, nalpha)
uo = slice(nalpha, norbs)
F[do, do] -= K[do, do]
F[uo, uo] += K[uo, uo]
F[do, so] += 0.5 * K[do, so]
F[so, do] += 0.5 * K[so, do]
F[so, uo] -= 0.5 * K[so, uo]
F[uo, so] -= 0.5 * K[uo, so]
orbe, mo_orbs = np.linalg.eigh(F)
orbs = np.dot(orbs, mo_orbs)
return energy, orbe, orbs
