def test_pyside_cubegen():
mol = psi4.geometry("""
O 0 0 0
H 0 0 1.795239827225189
H 1.693194615993441 0 -0.599043184453037
symmetry c1
units au
""")
psi4.core.be_quiet()
psi4.set_options({
'basis': "sto-3g",
'scf_type': 'pk',
'cubeprop_tasks': ['density', 'orbitals']
})
scf_e, wfn = psi4.energy('SCF', return_wfn=True, molecule=mol)
psi4.cubeprop(wfn)
cubegen = psi4.core.CubeProperties(wfn)
Dtot = wfn.Da()
Dtot.add(wfn.Db())
cubegen.compute_density(Dtot, "Dtot")
alpha_orbitals = wfn.Ca_subset("AO", "OCC").np
# select the three highest occupied orbitals
occs = alpha_orbitals[:, -3:]
occs_pm = psi4.core.Matrix.from_array(occs)
cubegen.compute_orbitals(occs_pm, [0, 2], ["1", "3"], "orbital")
assert compare_cubes("Dt.cube", "Dtot.cube")
assert compare_cubes("Psi_a_5_5-A.cube", "orbital_3_3.cube")
assert compare_cubes("Psi_a_3_3-A.cube", "orbital_1_1.cube")
def psi4_cubeprop(wfn,
path='.',
orbs=[],
nocc=0,
nvir=0,
density=False,
frontier_orbitals=False,
load=False):
"""
Run a psi4 cubeprop computation to generate cube files from a given Wavefunction object
By default this function plots from the H**O -2 to the LUMO + 2
Parameters
----------
wfn : psi4Wavefunction
A psi4 Wavefunction object
path : str
The path of the directory that will contain the cube files
orbs : list or string
The list of orbitals to convert to cube files (one based).
nocc : int
The number of occupied orbitals
nvir : int
The number of virtual orbitals
"""
import os.path
cubeprop_tasks = []
if isinstance(orbs, str):
if (orbs == 'frontier_orbitals'):
cubeprop_tasks.append('FRONTIER_ORBITALS')
else:
cubeprop_tasks.append('ORBITALS')
if nocc + nvir > 0:
na = wfn.nalpha()
nmo = wfn.nmo()
min_orb = max(1, na + 1 - nocc)
max_orb = min(nmo, na + nvir)
orbs = [k for k in range(min_orb, max_orb + 1)]
print(
f'Preparing cube files for orbitals: {", ".join([str(orb) for orb in orbs])}'
)
if density:
cubeprop_tasks.append('DENSITY')
if not os.path.exists(path):
os.makedirs(path)
psi4.set_options({
'CUBEPROP_TASKS': cubeprop_tasks,
'CUBEPROP_ORBITALS': orbs,
'CUBEPROP_FILEPATH': path
})
psi4.cubeprop(wfn)
if load:
return load_cubes(path)
def __init__(self, wfn):
psi4.set_options({"cubic_grid_spacing" : [0.2, 0.2, 0.2],
"cubic_grid_overage" : [4.0, 4.0, 4.0]})
psi4.cubeprop(wfn)
self.wfn = wfn
self.geometry = self.wfn.molecule()
self.spacing = psi4.core.get_global_option("CUBIC_GRID_SPACING")
self.overage = psi4.core.get_global_option("CUBIC_GRID_OVERAGE")
self.origin = self.get_origin()
self.info = self.get_info()
self.meta = None
def get_mo_view(mol, wfn):
gridspace = 0
homo_idx = wfn.nalpha()
lumo_idx = homo_idx + 1
self.psi4.set_options({
"cubeprop_tasks":
['ESP', 'FRONTIER_ORBITALS', 'Density', 'DUAL_DESCRIPTOR'],
"cubic_grid_spacing": [gridspace, gridspace, gridspace],
"cubeprop_filepath":
self.tempdir
})
Chem.MolToMolFile(mol, 'target.mol')
psi4.cubeprop(wfn)
def plot_density(self,
which_density,
iso=0.020,
slices=1,
delete_cubefile=True):
psi4.set_options({'cubeprop_tasks': ['density']})
energy, wfn = psi4.energy(self.method,
molecule=self.geometry,
return_wfn=True)
psi4.cubeprop(wfn)
if which_density == 'Da':
D, D_info = read_cube('Da.cube')
elif which_density == 'Db':
D, D_info = read_cube('Db.cube')
elif which_density == 'Ds':
D, D_info = read_cube('Ds.cube')
elif which_density == 'Dt':
D, D_info = read_cube('Dt.cube')
if delete_cubefile == True:
os.remove('Da.cube')
os.remove('Db.cube')
os.remove('Ds.cube')
os.remove('Dt.cube')
fig, ax = plt.subplots(ncols=1, nrows=1, figsize=(10, 10))
print(D.shape)
# for i in range(0):
# for j in range(0):
ax.imshow(D[60, :, :], interpolation="nearest")
for i in range(D.shape[1]):
for j in range(D.shape[2]):
if np.isclose(D[60, i, j], iso, 0.3e-1) == True:
# if (i+j) % 0 == 0:
ax.scatter(j, i, color="white")
return D
print("Iter %10d od %10d" % (j, niter))
else:
rtutil.progress_bar(j, niter)
print("")
print("")
fo.close()
end = time.time()
cend = time.process_time()
print("Time for %10d time iterations : (%.5f s, %.5f s)\n" %
(niter + 1, end - start, cend - cstart))
t_point = np.linspace(0.0, niter * dt, niter + 1)
dip_t = 2.00 * np.array(dip_list).real + Ndip_dir
ene_t = np.array(ene_list).real + Nuc_rep
imp_t = np.array(imp_list)
print("Dumping output files")
if (do_weighted == -2):
wd_dip = 2.00 * np.array(weighted_dip).real
np.savetxt(outfnames[3], np.c_[t_point,wd_dip], \
fmt='%.12e')
np.savetxt(outfnames[0], np.c_[t_point, dip_t], fmt='%.12e')
np.savetxt(outfnames[1], np.c_[t_point, imp_t], fmt='%.12e')
np.savetxt(outfnames[2], np.c_[t_point, ene_t], fmt='%.12e')
if not args.restart:
wfn.Da().copy(psi4.core.Matrix.from_array(D_ti.real))
wfn.Db().copy(psi4.core.Matrix.from_array(D_ti.real))
psi4.cubeprop(wfn)
import numpy as np
from cuhf import CUHFMolecule
from uhf import UHFMolecule
psi4.core.set_output_file('CUHF.dat', False)
psi4.set_memory("3 GB")
psi4.set_options({
"basis": "sto-3g",
"scf_type": "pk",
"reference": "cuhf",
"cubeprop_tasks": "orbitals",
"e_convergence": "1e-12"
})
h2o = CUHFMolecule("""
H 0 0 0
H 0 0.86602540378 0.5
H 0 0 1
units angstrom""")
h2o.setConvergence(1e-12)
E, wfn_RHF = psi4.energy("scf", mol=h2o.id, return_wfn=True)
F = h2o.iterator(mute=True, criterion="energy")
Ca = h2o.getEigenStuff("alpha")[1]
Cb = h2o.getEigenStuff("beta")[1]
print(Ca)
print(Cb)
#Ca[:,0] = 0.1
#Cb[:,0] = 0.1
wfn_RHF.Ca().copy(psi4.core.Matrix.from_array(Ca))
wfn_RHF.Cb().copy(psi4.core.Matrix.from_array(Cb))
psi4.cubeprop(wfn_RHF)
#specify a different basis set for the frozen fragment
psi4.set_options({'basis': args.obs,
'dft_radial_scheme' : 'becke',
'dft_radial_points': 75,
'dft_spherical_points' : 434}) #defaul = 302
print('CHECK : basis from options block (act sys) :%s\n' % (psi4.core.get_global_option('BASIS')))
#set the grid for the calculation of fragments
#set the active molecule
active=Molecule(geomA)
active.append('symmetry c1' +'\n' + 'no_com' + '\n' + 'no_reorient' + '\n')
active_mol=psi4.geometry(active.geometry)
ene, active_wfn = psi4.energy(func, return_wfn=True)
C_active=np.array(active_wfn.Ca_subset("AO","OCC"))
psi4.cubeprop(active_wfn)
os.rename("Da.cube","Da0.cube")
os.rename("Db.cube","Db0.cube")
os.rename("Dt.cube","Dt0.cube")
os.rename("Ds.cube","Ds0.cube")
psi4.core.clean()
import psi4.core as p4c
psi4_matrix = p4c.Matrix.from_array(points[:,:3])
enviro_epc = p4c.ESPPropCalc(enviro_wfn)
elpot_enviro = np.array(enviro_epc.compute_esp_over_grid_in_memory( psi4_matrix ))
psi4.core.clean()
os.close(stdout_fileno)
t.join()
