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/dports/science/py-pyscf/pyscf-2.0.1/examples/1-advanced/
H A D033-constrained_dft.py52 s1e = mf.get_ovlp()
56 C_inv = np.dot(C.conj().T,s1e)
63 s1e = mf.get_ovlp()
70 C = lo.vec_lowdin(C, s1e)
71 C_inv = np.dot(C.conj().T,s1e)
78 C_a = lo.vec_lowdin(C_a, s1e)
79 C_b = lo.vec_lowdin(C_b, s1e)
80 C_inv_a = np.dot(C_a.T, s1e)
81 C_inv_b = np.dot(C_b.T, s1e)
86 C_inv = np.dot(C.conj().T,s1e)
[all …]
/dports/graphics/gmt/gmt-6.3.0/doc/examples/anim13/
H A Danim13.sh32 …gmt events @waveform_AV.DOL.txt -R${PLOT_DOMAIN} -JX20cT/3.5c -Ar${DPI} -i0,1+s1e-6,0 -f2T --GMT_I…
33 …gmt events @waveform_AV.DOL.txt -R${PLOT_DOMAIN} -JX20cT/3.5c -Ar${DPI} -i0,2+s1e-6,0 -f2T --GMT_I…
34 …gmt events @waveform_AV.DOL.txt -R${PLOT_DOMAIN} -JX20cT/3.5c -Ar${DPI} -i0,3+s1e-6,0 -f2T --GMT_I…
40 gmt plot @waveform_AV.DOL.txt -Bpxafg -Bsxa1D -Bpyaf -BWsrt -W0.5p,darkgray -i0,3+s1e-6
42 gmt plot @waveform_AV.DOL.txt -Bpxafg -Bsxa1D -Bpyaf -BWsrt -W0.5p,darkgray -i0,2+s1e-6
44 gmt plot @waveform_AV.DOL.txt -Bpxafg -Bsxa1D -Bpyaf -BWSrt -W0.5p,darkgray -i0,1+s1e-6
/dports/graphics/gmt/gmt-6.3.0/doc/scripts/
H A DGMT_cycle_5.sh6 gmt xyz2grd @mississippi.txt -i0,1+s1e-3,1+s1e-3 -wy -R0/1/0/50 -I50+n -r -Gtmp.grd
H A DGMT_cycle_4.sh7 …gmt plot @mississippi.txt -i1+s1e-3,0 -R0/50/0/1 -W0.25p,blue -Byaf+l"Normalized year" -Bxaf+l"10@…
8 …txt -R-3/9/0/8 -T1 -Gblue -W1p -Bxaf -Byaf+l"10@+6@+ m@+3@+/s" -Z0+w -i0,1+s1e-6 -A -wa -c --FORM…
H A DGMT_cycle_1.sh6 …-Bxaf -Byaf+l"10@+3@+ m@+3@+/s" -BWSrt+t"Mississippi river daily discharge" -W0.25p,red -i0,1+s1e-3
H A DGMT_cycle_2.sh6 …5p,red -Bxaf -Byaf+l"10@+3@+ m@+3@+/s" -BWSrt+t"Mississippi river annual discharge" -i0,1+s1e-3 -wy
H A DGMT_cycle_3.sh6 …Gred -W1p -Bxaf -Byaf+l"10@+6@+ m@+3@+/s" -BWSrt+t"Average monthly discharge" -Z0+w -i0,1+s1e-6 -wa
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/
H A Drohf.py47 def get_fock(mf, h1e=None, s1e=None, vhf=None, dm=None, cycle=-1, diis=None, argument
53 if s1e is None: s1e = mf.get_ovlp()
63 f = get_roothaan_fock((focka,fockb), dm, s1e)
78 f = diis.update(s1e, dm_tot, f, mf, h1e, vhf)
80 f = hf.level_shift(s1e, dm_tot*.5, f, level_shift_factor)
366 s1e = self.get_ovlp(mol)
367 mo_energy, mo_coeff = self.eig(h1e, s1e)
476 s1e = self.get_ovlp(self.mol)
477 self.mo_energy, self.mo_coeff = self.eig(h1e, s1e)
H A Duhf.py215 def get_fock(mf, h1e=None, s1e=None, vhf=None, dm=None, cycle=-1, diis=None, argument
231 if s1e is None: s1e = mf.get_ovlp()
246 f = (hf.damping(s1e, dm[0], f[0], dampa),
247 hf.damping(s1e, dm[1], f[1], dampb))
249 f = diis.update(s1e, dm, f, mf, h1e, vhf)
251 f = (hf.level_shift(s1e, dm[0], f[0], shifta),
252 hf.level_shift(s1e, dm[1], f[1], shiftb))
839 s1e = self.get_ovlp(mol)
840 mo_energy, mo_coeff = self.eig((h1e,h1e), s1e)
995 s1e = self.get_ovlp(self.mol)
[all …]
H A Dhf.py134 s1e = mf.get_ovlp(mol)
135 cond = lib.cond(s1e)
144 mo_energy, mo_coeff = mf.eig(fock, s1e)
172 mo_energy, mo_coeff = mf.eig(fock, s1e)
210 mo_energy, mo_coeff = mf.eig(fock, s1e)
217 fock = mf.get_fock(h1e, s1e, vhf, dm)
898 if s1e is None: s1e = mf.get_ovlp()
902 f = damping(s1e, dm*.5, f, damp_factor)
904 f = diis.update(s1e, dm, f, mf, h1e, vhf)
1548 s1e = self.get_ovlp(mol)
[all …]
/dports/science/py-pyscf/pyscf-2.0.1/examples/scf/
H A D52-dynamically_control_level_shift.py48 def get_fock(h1e, s1e, vhf, dm, cycle=-1, diis=None, argument
55 return old_get_fock(h1e, s1e, vhf, dm, cycle, diis, diis_start_cycle,
H A D56-h2_symm_breaking.py40 s1e = scf.hf.get_ovlp(mol)
41 mo_energy, mo_coeff = rhf.eig(h1e, s1e)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/test/
H A Dtest_he.py42 s1e = rhf.get_ovlp(mol)
43 e, c = rhf.eig(h1e, s1e)
/dports/sysutils/cdroot/cdroot-1.2.6/
H A Dcdroot_mount129 /sbin/fsck -y /dev/${DISK}s1e
131 /sbin/mount /dev/${DISK}s1e /tmp
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/soscf/
H A Dnewton_ah.py314 def _rotate_orb_cc(mf, h1e, s1e, conv_tol_grad=None, verbose=None): argument
337 fock_ao = mf.get_fock(h1e, s1e, vhf0, dm0)
428 fock_ao = mf.get_fock(h1e, s1e, vhf0, dm0)
481 s1e = mf._scf.get_ovlp(mol)
488 mo_energy, mo_tmp = mf.eig(fock, s1e)
499 mo_energy, mo_coeff = mf.eig(fock, s1e)
508 fock = mf.get_fock(h1e, s1e, vhf, dm, level_shift_factor=0)
543 mo_energy, mo_tmp = mf.eig(fock, s1e)
729 s1e = mf.get_ovlp(mol)
731 fock = mf.get_fock(h1e, s1e, vhf, dm)
[all …]
/dports/math/hpcombi/HPCombi-0.0.6/examples/
H A DRD.cpp37 const PTransf16 s1e{0, 1, 2, 3, 4, 5, 7, 6, 9, 8,10,11,12,13,14,15}; variable
70 vector<PTransf16> gens{gene, genf, s1e, s1f, s2, s3, s4, s5, s6}; in main()
H A DRenner.cpp52 const PTransf16 s1e {0, 1, 2, 3, 4, 5, 7, 6, 9, 8,10,11,12,13,14,15}; variable
69 const vector<PTransf16> gens{gene, genf, s1e, s1f, s2, s3, s4, s5};
/dports/math/gap/gap-4.11.0/pkg/semigroups-3.2.3/libsemigroups/extern/HPCombi/examples/
H A DRD.cpp37 const PTransf16 s1e{0, 1, 2, 3, 4, 5, 7, 6, 9, 8,10,11,12,13,14,15}; variable
70 vector<PTransf16> gens{gene, genf, s1e, s1f, s2, s3, s4, s5, s6}; in main()
H A DRenner.cpp52 const PTransf16 s1e {0, 1, 2, 3, 4, 5, 7, 6, 9, 8,10,11,12,13,14,15}; variable
69 const vector<PTransf16> gens{gene, genf, s1e, s1f, s2, s3, s4, s5};
/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/src/
H A Dindabs.f90128 COMPLEX(KIND = DP) :: s1a(3), s1e(3), s2a(3), s2e(3) local
249 s1e = czero
262 s1e(:) = s1e(:) + epf(mbnd, jbnd,imode) * vkk(:, ibnd, mbnd) / &
285 … cfac / omegap(iw)**2 * pface * weighte * ABS(s1e(ipol) + s2e(ipol))**2 / (2 * wq(imode) * omega)
292 … cfac / omegap(iw)**2 * pface * ABS(s1e(ipol) + s2e(ipol))**2 / (2 * wq(imode) * omega) * &
/dports/science/qmcpack/qmcpack-3.11.0/utils/afqmctools/afqmctools/utils/
H A Dlinalg.py34 s1e = lib.asarray(cell.pbc_intor('cint1e_ovlp_sph',hermi=1,kpts=kpts))
38 sdiag, Us = numpy.linalg.eigh(s1e[k])
H A Dpyscf_utils.py136 s1e = mol.intor('int1e_ovlp_sph')
137 X = get_ortho_ao_mol(s1e)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/
H A Ddhf.py96 s1e = numpy.zeros((3,n4c,n4c), numpy.complex128)
97 s1e[:,:n2c,:n2c] = s
98 s1e[:,n2c:,n2c:] = t * (.5/c**2)
99 return -s1e
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/
H A Dkuhf.py61 def get_fock(mf, h1e=None, s1e=None, vhf=None, dm=None, cycle=-1, diis=None, argument
63 h1e_kpts, s_kpts, vhf_kpts, dm_kpts = h1e, s1e, vhf, dm
91 for k, s1e in enumerate(s_kpts):
92 f_a.append(mol_hf.damping(s1e, dm_kpts[0][k], f_kpts[0][k], dampa))
93 f_b.append(mol_hf.damping(s1e, dm_kpts[1][k], f_kpts[1][k], dampb))
535 s1e = self.get_ovlp(cell, kpts_band)
536 (e_a,e_b), (c_a,c_b) = self.eig(fock, s1e)
/dports/misc/libsolv/libsolv-0.7.19/src/
H A Dconda.c72 const char *s1e, *s2e; in solv_vercmp_conda() local
93 s1e = endseg(s1, q1); in solv_vercmp_conda()
98 if (s1 == s1e && s2 == s2e) in solv_vercmp_conda()
102 s1p = endpart(s1, s1e); in solv_vercmp_conda()

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