def test_log_interp_vec(self):
""" Test the interpolation facility for an array arguments from the class log_interp_c """
rr,pp = log_mesh(1024, 0.01, 20.0)
log_interp = log_interp_c(rr)
gcs = np.array([1.2030, 3.2030, 0.7, 10.0])
ff = np.array([[np.exp(-gc*r**2) for r in rr] for gc in gcs])
for r in np.linspace(0.009, 25.0, 100):
yyref, yy = np.exp(-gcs*r**2), log_interp(ff, r)
for y,yref in zip(yy, yyref): self.assertAlmostEqual(y,yref)
def test_log_interp_vec(self):
""" Test the interpolation facility for an array arguments from the class log_interp_c """
rr,pp = log_mesh(1024, 0.01, 20.0)
log_interp = log_interp_c(rr)
gcs = np.array([1.2030, 3.2030, 0.7, 10.0])
ff = np.array([[np.exp(-gc*r**2) for r in rr] for gc in gcs])
for r in np.linspace(0.009, 25.0, 100):
yyref, yy = np.exp(-gcs*r**2), log_interp(ff, r)
for y,yref in zip(yy, yyref): self.assertAlmostEqual(y,yref)
def test_log_mesh(self):
""" Test construction of log mesh with predefined grids"""
from pyscf.nao.m_log_mesh import log_mesh
rr, pp = log_mesh(1024, 1e-3, 15.0)
lm = log_mesh_c().init_log_mesh(rr, pp)
self.assertEqual(lm.nr, 1024)
self.assertAlmostEqual(lm.rr[0], 1e-3)
self.assertAlmostEqual(lm.rr[-1], 15.0)
self.assertAlmostEqual(lm.pp[-1], 318.3098861837907)
self.assertAlmostEqual(lm.pp[0], 0.021220659078919384)
def test_log_mesh(self): """ Test construction of log mesh with predefined grids""" from pyscf.nao.m_log_mesh import log_mesh rr,pp=log_mesh(1024, 1e-3, 15.0) lm = log_mesh_c().init_log_mesh(rr,pp) self.assertEqual(lm.nr, 1024) self.assertAlmostEqual(lm.rr[0], 1e-3) self.assertAlmostEqual(lm.rr[-1], 15.0) self.assertAlmostEqual(lm.pp[-1], 318.3098861837907) self.assertAlmostEqual(lm.pp[0], 0.021220659078919384)
def test_log_interp_sca(self):
""" Test the interpolation facility from the class log_interp_c """
rr,pp = log_mesh(1024, 0.01, 20.0)
log_interp = log_interp_c(rr)
gc = 1.2030
ff = np.array([np.exp(-gc*r**2) for r in rr])
for r in np.linspace(0.009, 25.0, 100):
y = log_interp(ff, r)
yrefa = np.exp(-gc*r**2)
self.assertAlmostEqual(y, yrefa)
def test_log_interp_sca(self):
""" Test the interpolation facility from the class log_interp_c """
rr, pp = log_mesh(1024, 0.01, 20.0)
log_interp = log_interp_c(rr)
gc = 1.2030
ff = np.array([np.exp(-gc * r**2) for r in rr])
for r in np.linspace(0.009, 25.0, 100):
y = log_interp(ff, r)
yrefa = np.exp(-gc * r**2)
self.assertAlmostEqual(y, yrefa)
def test_log_interp_sca(self):
""" """
from pyscf.nao.m_log_mesh import log_mesh
from pyscf.nao.m_log_interp import log_interp_c
rr, pp = log_mesh(1024, 0.01, 20.0)
log_interp = log_interp_c(rr)
gc = 1.2030
ff = np.array([np.exp(-gc * r**2) for r in rr])
for r in np.linspace(0.009, 25.0, 100):
y = log_interp(ff, r)
yrefa = np.exp(-gc * r**2)
self.assertAlmostEqual(y, yrefa)
def test_log_interp_vec(self):
""" """
from pyscf.nao.m_log_mesh import log_mesh
from pyscf.nao.m_log_interp import log_interp_c
rr, pp = log_mesh(1024, 0.01, 20.0)
log_interp = log_interp_c(rr)
gcs = np.array([1.2030, 3.2030, 0.7, 10.0])
ff = np.array([[np.exp(-gc * r**2) for r in rr] for gc in gcs])
for r in np.linspace(0.009, 25.0, 100):
yyref, yy = np.exp(-gcs * r**2), log_interp(ff, r)
for y, yref in zip(yy, yyref):
self.assertAlmostEqual(y, yref)
def test_log_interp_coeffs_vec(self):
""" Test the interpolation facility for an array arguments from the class log_interp_c """
rr,pp = log_mesh(1024, 0.01, 20.0)
lgi = log_interp_c(rr)
rvecs = np.linspace(0.00, 25.0, 20)
kk1,cc1 = np.zeros(len(rvecs), dtype=np.int32), np.zeros((6,len(rvecs)))
for i,rv in enumerate(rvecs): kk1[i],cc1[:,i] = lgi.coeffs(rv)
kk2,cc2 = lgi.coeffs_vv(rvecs)
for k1,c1,k2,c2 in zip(kk1,cc1,kk2,cc2):
self.assertEqual(k1,k2)
for y1,y2 in zip(c1,c2):
self.assertAlmostEqual(y1,y2)
def test_log_interp_diff(self):
""" Test the differentiation facility from the class log_interp_c """
import matplotlib.pyplot as plt
rr, pp = log_mesh(1024, 0.001, 20.0)
logi = log_interp_c(rr)
gc = 1.2030
ff = np.array([np.exp(-gc * r**2) for r in rr])
ffd_ref = np.array([np.exp(-gc * r**2) * (-2.0 * gc * r) for r in rr])
ffd = logi.diff(ff)
ffd_np = np.gradient(ff, rr)
s = 3
for r, d, dref, dnp in zip(rr[s:], ffd[s:], ffd_ref[s:], ffd_np[s:]):
self.assertAlmostEqual(d, dref)
def test_log_interp_diff(self):
""" Test the differentiation facility from the class log_interp_c """
import matplotlib.pyplot as plt
rr,pp = log_mesh(1024, 0.001, 20.0)
logi = log_interp_c(rr)
gc = 1.2030
ff = np.array([np.exp(-gc*r**2) for r in rr])
ffd_ref = np.array([np.exp(-gc*r**2)*(-2.0*gc*r) for r in rr])
ffd = logi.diff(ff)
ffd_np = np.gradient(ff, rr)
s = 3
for r,d,dref,dnp in zip(rr[s:],ffd[s:],ffd_ref[s:],ffd_np[s:]):
self.assertAlmostEqual(d,dref)
def test_log_interp_sv_call(self):
""" Test the interpolation facility for an array arguments from the class log_interp_c """
rr, pp = log_mesh(256, 0.01, 20.0)
lgi = log_interp_c(rr)
gc = 1.2030
ff = np.array([np.exp(-gc * r**2) for r in rr])
rvecs = np.linspace(0.05, 25.0, 200)
r2yy = lgi(ff, rvecs)
for ir, r in enumerate(rvecs):
yref = np.exp(-gc * r**2)
y1 = lgi(ff, r)
self.assertAlmostEqual(y1, yref)
self.assertAlmostEqual(r2yy[ir], yref)
def test_log_interp_sv_call(self):
""" Test the interpolation facility for an array arguments from the class log_interp_c """
rr,pp = log_mesh(256, 0.01, 20.0)
lgi = log_interp_c(rr)
gc = 1.2030
ff = np.array([np.exp(-gc*r**2) for r in rr])
rvecs = np.linspace(0.05, 25.0, 200)
r2yy = lgi(ff, rvecs)
for ir, r in enumerate(rvecs):
yref = np.exp(-gc*r**2)
y1 = lgi(ff, r)
self.assertAlmostEqual(y1,yref)
self.assertAlmostEqual(r2yy[ir],yref)
def test_log_interp_coeffs_vec(self):
""" Test the interpolation facility for an array arguments from the class log_interp_c """
rr, pp = log_mesh(1024, 0.01, 20.0)
lgi = log_interp_c(rr)
rvecs = np.linspace(0.00, 25.0, 20)
kk1, cc1 = np.zeros(len(rvecs), dtype=np.int32), np.zeros(
(6, len(rvecs)))
for i, rv in enumerate(rvecs):
kk1[i], cc1[:, i] = lgi.coeffs(rv)
kk2, cc2 = lgi.coeffs_vv(rvecs)
for k1, c1, k2, c2 in zip(kk1, cc1, kk2, cc2):
self.assertEqual(k1, k2)
for y1, y2 in zip(c1, c2):
self.assertAlmostEqual(y1, y2)
def test_log_interp_vv(self):
""" Test the interpolation facility for an array arguments from the class log_interp_c """
rr,pp = log_mesh(256, 0.01, 20.0)
lgi = log_interp_c(rr)
gcs = np.array([1.2030, 3.2030, 0.7, 10.0])
ff = np.array([[np.exp(-gc*r**2) for r in rr] for gc in gcs])
rvecs = np.linspace(0.05, 25.0, 200)
fr2yy = lgi.interp_vv(ff, rvecs)
yy_vv1 = np.zeros((len(ff),len(rvecs)))
for ir, r in enumerate(rvecs):
yyref = np.exp(-gcs*r**2)
yy = yy_vv1[:,ir] = lgi.interp_vv(ff, r)
for y1,yref,y2 in zip(yy, yyref,fr2yy[:,ir]):
self.assertAlmostEqual(y1,yref)
self.assertAlmostEqual(y2,yref)
def test_log_interp_vv(self):
""" Test the interpolation facility for an array arguments from the class log_interp_c """
rr, pp = log_mesh(256, 0.01, 20.0)
lgi = log_interp_c(rr)
gcs = np.array([1.2030, 3.2030, 0.7, 10.0])
ff = np.array([[np.exp(-gc * r**2) for r in rr] for gc in gcs])
rvecs = np.linspace(0.05, 25.0, 200)
fr2yy = lgi.interp_vv(ff, rvecs)
yy_vv1 = np.zeros((len(ff), len(rvecs)))
for ir, r in enumerate(rvecs):
yyref = np.exp(-gcs * r**2)
yy = yy_vv1[:, ir] = lgi.interp_vv(ff, r)
for y1, yref, y2 in zip(yy, yyref, fr2yy[:, ir]):
self.assertAlmostEqual(y1, yref)
self.assertAlmostEqual(y2, yref)
def __init__(self, **kw):
from pyscf.nao.m_log_mesh import log_mesh
""" Constructor G0W0 class """
# how to exclude from the input the dtype and xc_code ?
scf.__init__(self, **kw)
#print(__name__, ' dtype ', self.dtype)
self.xc_code_scf = copy(self.xc_code)
self.niter_max_ev = kw['niter_max_ev'] if 'niter_max_ev' in kw else 15
self.tol_ev = kw['tol_ev'] if 'tol_ev' in kw else 1e-6
self.perform_gw = kw['perform_gw'] if 'perform_gw' in kw else False
self.rescf = kw['rescf'] if 'rescf' in kw else False
self.bsize = kw['bsize'] if 'bsize' in kw else min(40, self.norbs)
if self.nspin == 1:
self.nocc_0t = nocc_0t = np.array([int(self.nelec / 2)])
elif self.nspin == 2:
self.nocc_0t = nocc_0t = self.nelec
else:
raise RuntimeError('nspin>2?')
if self.verbosity > 0:
print(__name__, 'nocc_0t =', nocc_0t, 'spin =', self.spin,
'nspin =', self.nspin)
if 'nocc' in kw:
s2nocc = [kw['nocc']] if type(kw['nocc']) == int else kw['nocc']
self.nocc = array([min(i, j) for i, j in zip(s2nocc, nocc_0t)])
else:
self.nocc = array([min(6, j) for j in nocc_0t])
if 'nvrt' in kw:
s2nvrt = [kw['nvrt']] if type(kw['nvrt']) == int else kw['nvrt']
self.nvrt = array(
[min(i, j) for i, j in zip(s2nvrt, self.norbs - nocc_0t)])
else:
self.nvrt = array([min(6, j) for j in self.norbs - nocc_0t])
if self.verbosity > 0:
print(__name__, 'nocc =', self.nocc, 'nvrt =', self.nvrt)
self.start_st, self.finish_st = self.nocc_0t - self.nocc, self.nocc_0t + self.nvrt
self.nn = [
range(self.start_st[s], self.finish_st[s])
for s in range(self.nspin)
] # list of states to correct?
if self.verbosity > 0: print(__name__, 'nn =', self.nn)
if 'nocc_conv' in kw:
s2nocc_conv = [kw['nocc_conv']] if type(
kw['nocc_conv']) == int else kw['nocc_conv']
self.nocc_conv = array(
[min(i, j) for i, j in zip(s2nocc_conv, nocc_0t)])
else:
self.nocc_conv = self.nocc
if 'nvrt_conv' in kw:
s2nvrt_conv = [kw['nvrt_conv']] if type(
kw['nvrt_conv']) == int else kw['nvrt_conv']
self.nvrt_conv = array(
[min(i, j) for i, j in zip(s2nvrt_conv, self.norbs - nocc_0t)])
else:
self.nvrt_conv = self.nvrt
if self.rescf:
self.kernel_scf(
) # here is rescf with HF functional tacitly assumed
self.nff_ia = kw['nff_ia'] if 'nff_ia' in kw else 32
self.tol_ia = kw['tol_ia'] if 'tol_ia' in kw else 1e-10
(wmin_def, wmax_def, tmin_def,
tmax_def) = self.get_wmin_wmax_tmax_ia_def(self.tol_ia)
self.wmin_ia = kw['wmin_ia'] if 'wmin_ia' in kw else wmin_def
self.wmax_ia = kw['wmax_ia'] if 'wmax_ia' in kw else wmax_def
self.tmin_ia = kw['tmin_ia'] if 'tmin_ia' in kw else tmin_def
self.tmax_ia = kw['tmax_ia'] if 'tmax_ia' in kw else tmax_def
self.tt_ia, self.ww_ia = log_mesh(self.nff_ia, self.tmin_ia,
self.tmax_ia, self.wmax_ia)
#print('self.tmin_ia, self.tmax_ia, self.wmax_ia')
#print(self.tmin_ia, self.tmax_ia, self.wmax_ia)
#print(self.ww_ia[0], self.ww_ia[-1])
self.dw_ia = self.ww_ia * (log(self.ww_ia[-1]) -
log(self.ww_ia[0])) / (len(self.ww_ia) - 1)
self.dw_excl = self.ww_ia[0]
assert self.cc_da.shape[1] == self.nprod
self.kernel_sq = self.hkernel_den
#self.v_dab_ds = self.pb.get_dp_vertex_doubly_sparse(axis=2)
self.x = require(self.mo_coeff[0, :, :, :, 0],
dtype=self.dtype,
requirements='CW')
if self.perform_gw: self.kernel_gw()
def __init__(self, gg):
#assert(type(rr)==np.ndarray)
assert(len(gg)>2)
self.nr = len(gg)
self.gammin_jt = np.log(gg[0])
self.dg_jt = np.log(gg[1]/gg[0])
def __call__(self, ff, r):
assert ff.shape[-1]==self.nr
k,cc = comp_coeffs(self, r)
result = np.zeros(ff.shape[0:-2])
for j,c in enumerate(cc): result = result + c*ff[...,j+k]
return result
# Example:
# loginterp =log_interp_c(rr)
if __name__ == '__main__':
from pyscf.nao.m_log_interp import log_interp, log_interp_c, comp_coeffs_
from pyscf.nao.m_log_mesh import log_mesh
rr,pp = log_mesh(1024, 0.01, 20.0)
interp_c = log_interp_c(rr)
gc = 0.234450
ff = np.array([np.exp(-gc*r**2) for r in rr])
rho_min_jt, dr_jt = np.log(rr[0]), np.log(rr[1]/rr[0])
for r in np.linspace(0.01, 25.0, 100):
yref = log_interp(ff, r, rho_min_jt, dr_jt)
k,coeffs = comp_coeffs(interp_c, r)
y = sum(coeffs*ff[k:k+6])
if(abs(y-yref)>1e-15): print(r, yref, y, np.exp(-gc*r**2))
