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()