def __init__(self, **kw):
""" Constructor... """
scf.__init__(self, **kw)
nf = self.nfermi[0]
nv = self.norbs-self.vstart[0]
self.FmE = np.add.outer(self.ksn2e[0,0,self.vstart[0]:],-self.ksn2e[0,0,:self.nfermi[0]]).T
self.sqrt_FmE = np.sqrt(self.FmE).reshape([nv*nf])
self.kernel_qchem_inter_rf()
def __init__(self, **kw):
""" Constructor... """
scf.__init__(self, **kw)
nf = self.nfermi[0]
nv = self.norbs - self.vstart[0]
self.FmE = np.add.outer(self.ksn2e[0, 0, self.vstart[0]:],
-self.ksn2e[0, 0, :self.nfermi[0]]).T
self.sqrt_FmE = np.sqrt(self.FmE).reshape([nv * nf])
self.kernel_qchem_inter_rf()
def __init__(self, **kw):
from pyscf.nao.log_mesh import funct_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)
self.tdscf = kw['tdscf'] if 'tdscf' in kw else None
self.frozen_core = kw['frozen_core'] if 'frozen_core' in kw else None
self.write_w = kw['write_w'] if 'write_w' in kw else False
self.restart_w = kw['restart_w'] if 'restart_w' in kw else False
if sum(self.nelec) == 1:
raise RuntimeError('Not implemented H, sorry :-) Look into scf/__init__.py for HF1e class...')
if self.nspin==1:
self.nocc_0t = nocc_0t = np.array([int((self.nelec+1)/2)])
elif self.nspin==2:
self.nocc_0t = nocc_0t = self.nelec
else:
raise RuntimeError('nspin>2?')
if self.verbosity>0:
mess = """====> Number of:
* occupied states = {},
* states up to fermi level= {},
* nspin = {},
* magnetization = {}""".format(nocc_0t,self.nfermi,self.nspin,self.spin)
print(__name__, mess)
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__,'\t\t====> Number of ocupied states are gonna correct (nocc) = {}, Number of virtual states are gonna correct (nvrt) = {}'.format(self.nocc, self.nvrt))
#self.start_st,self.finish_st = self.nocc_0t-self.nocc, self.nocc_0t+self.nvrt
frozen_core = kw['frozen_core'] if 'frozen_core' in kw else self.frozen_core
if frozen_core is not None:
st_fi = get_str_fin (self, algo=frozen_core, **kw)
self.start_st, self.finish_st = st_fi[0], st_fi[1]
else:
self.start_st = self.nocc_0t-self.nocc
self.finish_st = self.nocc_0t+self.nvrt
if self.verbosity>0:
print(__name__,'\t\t====> Indices of states to be corrected start from {} to {} \n'.format(self.start_st,self.finish_st))
self.nn = [range(self.start_st[s], self.finish_st[s]) for s in range(self.nspin)] # list of states
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 self.verbosity>0:
print(__name__, __LINE__())
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
print(__name__, __LINE__())
if self.rescf:
self.kernel_scf() # here is rescf with HF functional tacitly assumed
print(__name__, __LINE__())
self.nff_ia = kw['nff_ia'] if 'nff_ia' in kw else 32 #number of grid points
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 = funct_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])
print(__name__, __LINE__())
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()
self.snmw2sf_ncalls = 0
print(__name__, __LINE__())
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()