Attributes name update: hf.level_shift_factor -> hf.level_shift; hf.d…

…amp_factor -> hf.damp

examples/mcscf/17-dmet_cas_for_fe_meporph.py

@@ -60,7 +60,7 @@
 mol.build()
 
 mf = scf.RHF(mol)
-mf.level_shift_factor = 1.5
+mf.level_shift = 1.5
 #mf.chkfile = 'fepor5.chk'
 mf = scf.fast_scf(mf)
 

examples/mcscf/18-spatial_spin_symmetry.py

@@ -69,7 +69,7 @@
 mol.build()
 
 m = scf.ROHF(mol)
-m.level_shift_factor = 1.5
+m.level_shift = 1.5
 mf = scf.fast_newton(m)
 mf.kernel()
 

examples/nmr/crco6-nr-msc.py

@@ -30,7 +30,7 @@
              'O' : 'ccpvtz',}
 mol.build()
 nrscf = scf.RHF(mol)
-nrscf.level_shift_factor = .5
+nrscf.level_shift = .5
 nrscf.diis_start_cycle = 2
 nrscf.conv_tol = 1e-9
 e = nrscf.scf()

examples/scf/14-restart_for_c60.py

@@ -32,7 +32,7 @@
 mf = scf.density_fit(scf.RHF(mol))
 mf.verbose = 5
 mf.chkfile = 'c60tz.chkfile'
-mf.level_shift_factor=.5
+mf.level_shift = .5
 mf.conv_tol = 1e-7
 mf.scf()
 

examples/scf/31-cr_atom_rohf_tune_init_guess.py

@@ -46,7 +46,7 @@
 mol.basis = 'aug-cc-pvdz'
 mol.build(False, False)
 m = scf.RHF(mol)
-m.level_shift_factor = .2
+m.level_shift = .2
 m.irrep_nelec = {'Ag': (6,3), 'B1g': (1,0), 'B2g': (1,0), 'B3g': (1,0)}
 # init guess can also be read from chkfile
 dm = m.from_chk('cr_atom.chk')

mcscf/mc1step_uhf.py

@@ -20,7 +20,7 @@
 # the convergence are very unstable and slow
 
 # gradients, hessian operator and hessian diagonal
-def gen_g_hop(casscf, mo, casdm1s, casdm2s, eris):
+def gen_g_hop(casscf, mo, u, casdm1s, casdm2s, eris):
     ncas = casscf.ncas
     ncore = casscf.ncore
     nocc = (ncas + ncore[0], ncas + ncore[1])
@@ -62,7 +62,8 @@ def gpart(m):
     gpart(0)
     gpart(1)
 
-    def gorb_update(u, r0):
+    def gorb_update(u):
+        r0 = casscf.pack_uniq_var(u)
         return g_orb + h_op(r0)
 
     ############## hessian, diagonal ###########
@@ -233,7 +234,6 @@ def kernel(casscf, mo_coeff, tol=1e-7, conv_tol_grad=None, macro=50, micro=3,
     max_cycle_micro = micro
     conv = False
     totmicro = totinner = 0
-    imicro = 0
     norm_gorb = norm_gci = 0
     elast = e_tot
     r0 = None
@@ -244,19 +244,8 @@ def kernel(casscf, mo_coeff, tol=1e-7, conv_tol_grad=None, macro=50, micro=3,
     casdm1_last = casdm1
     t3m = t2m = log.timer('CAS DM', *t1m)
     for imacro in range(macro):
-
-        micro_iter = casscf.rotate_orb_cc(mo, casdm1, casdm2, eris, r0,
-                                          conv_tol_grad, log)
         if casscf.dynamic_micro_step:
             max_cycle_micro = max(micro, int(micro-2-numpy.log(norm_ddm)))
-        for imicro in range(max_cycle_micro):
-            if imicro == 0:
-                u, g_orb, njk = micro_iter.next()
-                norm_gorb0 = norm_gorb = numpy.linalg.norm(g_orb)
-            else:
-                u, g_orb, njk = micro_iter.send((casdm1,casdm2))
-                norm_gorb = numpy.linalg.norm(g_orb)
-            casdm1, casdm2, gci = casscf.update_casdm(mo, u, fcivec, e_ci, eris)
         imicro = 0
         rota = casscf.rotate_orb_cc(mo, lambda:casdm1, lambda:casdm2,
                                     eris, r0, conv_tol_grad, log)
@@ -271,13 +260,13 @@ def kernel(casscf, mo_coeff, tol=1e-7, conv_tol_grad=None, macro=50, micro=3,
                           imicro, norm_t, norm_gorb)
                 break
 
+            casdm1, casdm2, gci, fcivec = casscf.update_casdm(mo, u, fcivec, e_ci, eris)
             if isinstance(gci, numpy.ndarray):
                 norm_gci = numpy.linalg.norm(gci)
             else:
                 norm_gci = -1
             norm_ddm =(numpy.linalg.norm(casdm1[0] - casdm1_last[0])
                      + numpy.linalg.norm(casdm1[1] - casdm1_last[1]))
-            norm_t = numpy.linalg.norm(u-numpy.eye(nmo))
             t3m = log.timer('update CAS DM', *t3m)
             log.debug('micro %d  |u-1|= %4.3g  |g[o]|= %4.3g  ' \
                       '|g[c]|= %4.3g  |ddm|= %4.3g',
@@ -292,8 +281,9 @@ def kernel(casscf, mo_coeff, tol=1e-7, conv_tol_grad=None, macro=50, micro=3,
                 break
 
         rota.close()
+        rota = None
 
-        totmicro += imicro + 1
+        totmicro += imicro
         totinner += njk
 
         r0 = casscf.pack_uniq_var(u)
@@ -312,7 +302,7 @@ def kernel(casscf, mo_coeff, tol=1e-7, conv_tol_grad=None, macro=50, micro=3,
         log.debug('CAS space CI energy = %.15g', e_ci)
         log.timer('CASCI solver', *t2m)
         log.info('macro iter %d (%d JK  %d micro), CASSCF E = %.15g  dE = %.8g',
-                 imacro, njk, imicro+1, e_tot, e_tot-elast)
+                 imacro, njk, imicro, e_tot, e_tot-elast)
         log.info('               |grad[o]|= %4.3g  |grad[c]|= %4.3g  |ddm|= %4.3g',
                  norm_gorb0, norm_gci, norm_ddm)
         t2m = t1m = log.timer('macro iter %d'%imacro, *t1m)
@@ -332,7 +322,6 @@ def kernel(casscf, mo_coeff, tol=1e-7, conv_tol_grad=None, macro=50, micro=3,
     else:
         log.info('1-step CASSCF not converged, %d macro (%d JK %d micro) steps',
                  imacro+1, totinner, totmicro)
-    log.note('1-step CASSCF, energy = %.15g', e_tot)
     log.timer('1-step CASSCF', *cput0)
     return conv, e_tot, e_ci, fcivec, mo
 
@@ -443,6 +432,7 @@ def kernel(self, mo_coeff=None, ci0=None, macro=None, micro=None,
                       tol=self.conv_tol, conv_tol_grad=self.conv_tol_grad,
                       macro=macro, micro=micro,
                       ci0=ci0, callback=callback, verbose=self.verbose)
+        logger.note(self, 'CASSCF energy = %.15g', self.e_tot)
         #if self.verbose >= logger.INFO:
         #    self.analyze(mo_coeff, self.ci, verbose=self.verbose)
         self._finalize_()
@@ -511,9 +501,9 @@ def update_rotate_matrix(self, dx, u0=1):
     def gen_g_hop(self, *args):
         return gen_g_hop(self, *args)
 
-    def rotate_orb_cc(self, mo, casdm1, casdm2, eris, x0_guess,
+    def rotate_orb_cc(self, mo, fcasdm1, fcasdm2, eris, x0_guess,
                       conv_tol_grad, verbose):
-        return mc1step.rotate_orb_cc(self, mo, casdm1, casdm2, eris, x0_guess,
+        return mc1step.rotate_orb_cc(self, mo, fcasdm1, fcasdm2, eris, x0_guess,
                                      conv_tol_grad, verbose)
 
     def ao2mo(self, mo):

mcscf/test/test_n2.py

@@ -112,13 +112,6 @@ def test_casci_uhf(self):
         self.assertAlmostEqual(emc, -108.8896744464714, 7)
         self.assertAlmostEqual(numpy.linalg.norm(mc.analyze()), 0, 7)
 
-    def test_h1e_for_cas(self):
-        mc = mcscf.CASSCF(m, 4, 4)
-        mo = m.mo_coeff
-        h0 = mcscf.casci.h1e_for_cas(mc, mo, 4, 5)[0]
-        h1 = mcscf.mc1step.h1e_for_cas(mc, mo, mc.ao2mo(mo))
-        self.assertTrue(numpy.allclose(h0, h1))
-
     def test_casci_uhf(self):
         mf = scf.UHF(mol)
         mf.scf()

mcscf/test/test_n2_df.py

@@ -105,14 +105,7 @@ def test_casci_symm_4o4e(self):
 #        emc = mc.casci()[0]
 #        self.assertAlmostEqual(emc, -108.8896744464714, 7)
 #        self.assertAlmostEqual(numpy.linalg.norm(mc.analyze()), 0, 7)
-
-    def test_h1e_for_cas(self):
-        mc = mcscf.density_fit(mcscf.CASSCF(m, 4, 4))
-        mo = m.mo_coeff
-        h0 = mcscf.casci.h1e_for_cas(mc, mo, 4, 5)[0]
-        h1 = mcscf.mc1step.h1e_for_cas(mc, mo, mc.ao2mo(mo))
-        self.assertTrue(numpy.allclose(h0, h1))
-
+#
 #    def test_casci_uhf(self):
 #        mf = scf.UHF(mol)
 #        mf.scf()

scf/__init__.py

@@ -171,8 +171,9 @@ def fast_newton(mf, mo_coeff=None, mo_occ=None, dm0=None):
         mo_coeff, mo_occ = mf1.from_dm(dm0)
     elif mo_coeff is None or mo_occ is None:
         mf0 = density_fit(mf)
-        mf0.conv_tol = .1
-        mf0.level_shift_factor += .2
+        mf0.conv_tol = .5
+        if mf0.level_shift == 0:
+            mf0.level_shift = .2
         mf0.kernel()
         mf1._cderi = mf0._cderi
         mf1._naoaux = mf0._naoaux

scf/hf.py

@@ -587,7 +587,7 @@ def get_veff(mol, dm, dm_last=None, vhf_last=None, hermi=1, vhfopt=None):
     if dm_last is None:
         ddm = numpy.asarray(dm)
     else:
-        ddm = numpy.asarray(dm) - numpy.array(dm_last)
+        ddm = numpy.asarray(dm) - numpy.asarray(dm_last)
     vj, vk = get_jk(mol, ddm, hermi=hermi, vhfopt=vhfopt)
     if vhf_last is None:
         return vj - vk * .5
@@ -856,7 +856,7 @@ class SCF(object):
     >>> mol = gto.M(atom='H 0 0 0; H 0 0 1.1', basis='cc-pvdz')
     >>> mf = scf.hf.SCF(mol)
     >>> mf.verbose = 0
-    >>> mf.level_shift_factor = .4
+    >>> mf.level_shift = .4
     >>> mf.scf()
     -1.0811707843775884
     '''
@@ -884,8 +884,8 @@ def __init__(self, mol):
         self.diis_file = None
 # Give diis_space_rollback=True a trial if other efforts not converge
         self.diis_space_rollback = False
-        self.damp_factor = 0
-        self.level_shift_factor = 0
+        self.damp = 0
+        self.level_shift = 0
         self.direct_scf = True
         self.direct_scf_tol = 1e-13
 ##################################################
@@ -918,8 +918,8 @@ def dump_flags(self):
         logger.info(self, '******** SCF flags ********')
         logger.info(self, 'method = %s', self.__class__.__name__)
         logger.info(self, 'initial guess = %s', self.init_guess)
-        logger.info(self, 'damping factor = %g', self.damp_factor)
-        logger.info(self, 'level shift factor = %g', self.level_shift_factor)
+        logger.info(self, 'damping factor = %g', self.damp)
+        logger.info(self, 'level shift factor = %g', self.level_shift)
         logger.info(self, 'Do DIIS = %s', self.diis)
         logger.info(self, 'DIIS start cycle = %d', self.diis_start_cycle)
         logger.info(self, 'DIIS space = %d', self.diis_space)
@@ -957,9 +957,9 @@ def get_fock_(self, h1e, s1e, vhf, dm, cycle=-1, adiis=None,
         if diis_start_cycle is None:
             diis_start_cycle = self.diis_start_cycle
         if level_shift_factor is None:
-            level_shift_factor = self.level_shift_factor
+            level_shift_factor = self.level_shift
         if damp_factor is None:
-            damp_factor = self.damp_factor
+            damp_factor = self.damp
         return get_fock_(self, h1e, s1e, vhf, dm, cycle, adiis,
                          diis_start_cycle, level_shift_factor, damp_factor)
 
@@ -1197,6 +1197,28 @@ def hf_energy(self):
                          'Please use .e_tot instead\n')
         return self.e_tot
 
+    @property
+    def level_shift_factor(self):
+        sys.stderr.write('WARN: Attribute .level_shift_factor will be removed in PySCF v1.1. '
+                         'Please use .level_shift instead\n')
+        return self.level_shift
+    @level_shift_factor.setter
+    def level_shift_factor(self, x):
+        sys.stderr.write('WARN: Attribute .level_shift_factor will be removed in PySCF v1.1. '
+                         'Please use .level_shift instead\n')
+        self.level_shift = x
+
+    @property
+    def damp_factor(self):
+        sys.stderr.write('WARN: Attribute .damp_factor will be removed in PySCF v1.1. '
+                         'Please use .damp instead\n')
+        return self.damp
+    @damp_factor.setter
+    def damp_factor(self, x):
+        sys.stderr.write('WARN: Attribute .damp_factor will be removed in PySCF v1.1. '
+                         'Please use .damp instead\n')
+        self.damp = x
+
 
 ############
 

scf/hf_symm.py

@@ -417,9 +417,9 @@ def get_fock_(self, h1e, s1e, vhf, dm, cycle=-1, adiis=None,
         if diis_start_cycle is None:
             diis_start_cycle = self.diis_start_cycle
         if level_shift_factor is None:
-            level_shift_factor = self.level_shift_factor
+            level_shift_factor = self.level_shift
         if damp_factor is None:
-            damp_factor = self.damp_factor
+            damp_factor = self.damp
         if isinstance(dm, numpy.ndarray) and dm.ndim == 2:
             dm = numpy.array((dm*.5, dm*.5))
         self._focka_ao = h1e + vhf[0]

scf/rohf.py

@@ -74,9 +74,9 @@ def get_fock_(mf, h1e, s1e, vhf, dm, cycle=-1, adiis=None,
     if diis_start_cycle is None:
         diis_start_cycle = mf.diis_start_cycle
     if level_shift_factor is None:
-        level_shift_factor = mf.level_shift_factor
+        level_shift_factor = mf.level_shift
     if damp_factor is None:
-        damp_factor = mf.damp_factor
+        damp_factor = mf.damp
     if isinstance(dm, numpy.ndarray) and dm.ndim == 2:
         dm = numpy.array((dm*.5, dm*.5))
 # Fc = (Fa+Fb)/2

scf/test/test_h2o.py

@@ -116,7 +116,7 @@ def test_r_rhf(self):
 
     def test_level_shift_uhf(self):
         uhf = scf.UHF(mol)
-        uhf.level_shift_factor = .2
+        uhf.level_shift = .2
         self.assertAlmostEqual(uhf.scf(), -75.98394849812, 9)
 
     def test_energy_nuc(self):

scf/test/test_h2o_vdz.py

@@ -109,7 +109,7 @@ def test_r_rhf(self):
 
     def test_level_shift_uhf(self):
         uhf = scf.UHF(mol)
-        uhf.level_shift_factor = .2
+        uhf.level_shift = .2
         self.assertAlmostEqual(uhf.scf(), -76.026765673118078, 9)
 
     def test_nr_rhf_symm(self):

scf/test/test_rhf.py

@@ -59,7 +59,7 @@ def test_mulliken_pop(self):
         pop, chg = mf.mulliken_pop_meta_lowdin_ao(mol, dm, pre_orth_method='ano')
         self.assertAlmostEqual(abs(pop).sum(), 22.056441149586863, 7)
         pop, chg = mf.mulliken_pop_meta_lowdin_ao(mol, dm, pre_orth_method='minao')
-        self.assertAlmostEqual(abs(pop).sum(), 22.110720480307098, 7)
+        self.assertAlmostEqual(abs(pop).sum(), 22.11825416138074, 7)
         pop, chg = mf.mulliken_pop_meta_lowdin_ao(mol, dm, pre_orth_method='scf')
         self.assertAlmostEqual(abs(pop).sum(), 22.117869619510266, 7)
 

scf/test/test_uhf.py

@@ -18,6 +18,7 @@
 )
 
 mf = scf.UHF(mol)
+mf.conv_tol = 1e-14
 mf.scf()
 
 
@@ -44,15 +45,14 @@ def test_mulliken_pop(self):
         pop, chg = mf.mulliken_pop_meta_lowdin_ao(mol, dm, pre_orth_method='ano')
         self.assertAlmostEqual(numpy.linalg.norm(pop), 12.32518616560702, 9)
         pop, chg = mf.mulliken_pop_meta_lowdin_ao(mol, dm, pre_orth_method='minao')
-        self.assertAlmostEqual(numpy.linalg.norm(pop), 12.375953469399407, 9)
+        self.assertAlmostEqual(numpy.linalg.norm(pop), 12.375046214734942, 9)
         pop, chg = mf.mulliken_pop_meta_lowdin_ao(mol, dm, pre_orth_method='scf')
-        self.assertAlmostEqual(numpy.linalg.norm(pop), 12.177665513480799, 9)
+        self.assertAlmostEqual(numpy.linalg.norm(pop), 12.177665514896324, 9)
 
     def test_analyze(self):
-        numpy.random.seed(5)
         nao = mol.nao_nr()
         pop, chg = mf.analyze()
-        self.assertAlmostEqual(numpy.linalg.norm(pop), 2.8318530352895759, 9)
+        self.assertAlmostEqual(numpy.linalg.norm(pop), 2.8318530439275791, 9)
 
     def test_scf(self):
         self.assertAlmostEqual(mf.e_tot, -76.026765673119627, 9)

scf/uhf.py

@@ -448,9 +448,9 @@ def get_fock_(self, h1e, s1e, vhf, dm, cycle=-1, adiis=None,
         if diis_start_cycle is None:
             diis_start_cycle = self.diis_start_cycle
         if level_shift_factor is None:
-            level_shift_factor = self.level_shift_factor
+            level_shift_factor = self.level_shift
         if damp_factor is None:
-            damp_factor = self.damp_factor
+            damp_factor = self.damp
         return get_fock_(self, h1e, s1e, vhf, dm, cycle, adiis,
                          diis_start_cycle, level_shift_factor, damp_factor)