/dports/science/py-pyscf/pyscf-2.0.1/examples/1-advanced/ |
H A D | 033-constrained_dft.py | 52 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 …]
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/dports/graphics/gmt/gmt-6.3.0/doc/examples/anim13/ |
H A D | anim13.sh | 32 …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
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/dports/graphics/gmt/gmt-6.3.0/doc/scripts/ |
H A D | GMT_cycle_5.sh | 6 gmt xyz2grd @mississippi.txt -i0,1+s1e-3,1+s1e-3 -wy -R0/1/0/50 -I50+n -r -Gtmp.grd
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H A D | GMT_cycle_4.sh | 7 …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…
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H A D | GMT_cycle_1.sh | 6 …-Bxaf -Byaf+l"10@+3@+ m@+3@+/s" -BWSrt+t"Mississippi river daily discharge" -W0.25p,red -i0,1+s1e-3
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H A D | GMT_cycle_2.sh | 6 …5p,red -Bxaf -Byaf+l"10@+3@+ m@+3@+/s" -BWSrt+t"Mississippi river annual discharge" -i0,1+s1e-3 -wy
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H A D | GMT_cycle_3.sh | 6 …Gred -W1p -Bxaf -Byaf+l"10@+6@+ m@+3@+/s" -BWSrt+t"Average monthly discharge" -Z0+w -i0,1+s1e-6 -wa
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/ |
H A D | rohf.py | 47 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)
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H A D | uhf.py | 215 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 …]
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H A D | hf.py | 134 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 …]
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/dports/science/py-pyscf/pyscf-2.0.1/examples/scf/ |
H A D | 52-dynamically_control_level_shift.py | 48 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,
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H A D | 56-h2_symm_breaking.py | 40 s1e = scf.hf.get_ovlp(mol) 41 mo_energy, mo_coeff = rhf.eig(h1e, s1e)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/test/ |
H A D | test_he.py | 42 s1e = rhf.get_ovlp(mol) 43 e, c = rhf.eig(h1e, s1e)
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/dports/sysutils/cdroot/cdroot-1.2.6/ |
H A D | cdroot_mount | 129 /sbin/fsck -y /dev/${DISK}s1e 131 /sbin/mount /dev/${DISK}s1e /tmp
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/soscf/ |
H A D | newton_ah.py | 314 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 …]
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/dports/math/hpcombi/HPCombi-0.0.6/examples/ |
H A D | RD.cpp | 37 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()
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H A D | Renner.cpp | 52 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};
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/dports/math/gap/gap-4.11.0/pkg/semigroups-3.2.3/libsemigroups/extern/HPCombi/examples/ |
H A D | RD.cpp | 37 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()
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H A D | Renner.cpp | 52 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};
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/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/src/ |
H A D | indabs.f90 | 128 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) * &
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/dports/science/qmcpack/qmcpack-3.11.0/utils/afqmctools/afqmctools/utils/ |
H A D | linalg.py | 34 s1e = lib.asarray(cell.pbc_intor('cint1e_ovlp_sph',hermi=1,kpts=kpts)) 38 sdiag, Us = numpy.linalg.eigh(s1e[k])
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H A D | pyscf_utils.py | 136 s1e = mol.intor('int1e_ovlp_sph') 137 X = get_ortho_ao_mol(s1e)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/ |
H A D | dhf.py | 96 s1e = numpy.zeros((3,n4c,n4c), numpy.complex128) 97 s1e[:,:n2c,:n2c] = s 98 s1e[:,n2c:,n2c:] = t * (.5/c**2) 99 return -s1e
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/ |
H A D | kuhf.py | 61 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)
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/dports/misc/libsolv/libsolv-0.7.19/src/ |
H A D | conda.c | 72 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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