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))