/dports/science/qmcpack/qmcpack-3.11.0/doxygen/dev/ |
H A D | update.dox | 75 tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" 100 tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" 117 tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0"
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/dports/science/qmcpack/qmcpack-3.11.0/utils/ |
H A D | TwistAvg.pl | 173 my $twistnum = $i + $tnum; 174 my $colname = "Twist \#$twistnum";
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H A D | setup-qmc.pl | 49 my $twistnum = 0; 143 'twistnum=i' => \$twistnum, 686 \@toptilingmatrix, $twistnum, $useGPU, 1, $splineFactor, $sglprecsplines, $truncsplines, 693 \@toptilingmatrix, $twistnum, $useGPU, 1, 1067 \@toptilingmatrix, $twistnum, $useGPU, 1, $splfactor, $sglprecsplines, $truncsplines, 1073 "../" . $wvfcnfile, \@toptilingmatrix, $twistnum, $useGPU, 1081 "../" . $wvfcnfile, \@toptilingmatrix, $twistnum, $useGPU, 1230 \@toptilingmatrix, $twistnum, $useGPU, 1, $splfactor, $sglprecsplines, $truncsplines,
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/dports/science/qmcpack/qmcpack-3.11.0/nexus/tests/unit/ |
H A D | test_qmcpack_input.py | 726 twistnum = 0, 1247 twistnum = 0, 1523 twistnum = sb.twistnum, 1635 twistnum = sb.twistnum, 1752 twistnum = 0,
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H A D | test_xmlreader.py | 238 twistnum = '0',
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/dports/science/qmcpack/qmcpack-3.11.0/nexus/lib/ |
H A D | qmcpack.py | 93 user_twist_given |= isinstance(tnh,htypes) and tnh.twistnum!=None 215 orb_elem.twistnum = 0 232 elif not has_twist and orb_elem.twistnum is None: 233 orb_elem.twistnum = twistnums[0]
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H A D | qmcpack_input.py | 4519 elif twistnum!=None: 4520 bsb.twistnum = twistnum 4522 bsb.twistnum = 0 4524 bsb.twistnum = None 4716 elif twistnum!=None: 4717 dset.twistnum = twistnum 4719 dset.twistnum = 0 4721 dset.twistnum = None 6431 twistnum = kw.twistnum, 6463 twistnum = kw.twistnum, [all …]
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H A D | qmcpack_analyzer.py | 563 twistnum = input.get('twistnum') 565 if twistnum!=None: 566 twistnums.add(twistnum)
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/dports/science/qmcpack/qmcpack-3.11.0/nexus/examples/qmcpack/rsqmc_quantum_espresso/02_diamond_dft_vmc_twistavg/ |
H A D | diamond_lda_vmc_twistavg.py | 78 twistnum = 0,
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H A D | README.rst | 147 …_twist/pwscf_output/pwscf.pwscf.h5" tilematrix="1 -1 1 1 1 -1 -1 1 1" **twistnum="0"** source="ion… 149 …_twist/pwscf_output/pwscf.pwscf.h5" tilematrix="1 -1 1 1 1 -1 -1 1 1" **twistnum="7"** source="ion…
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/dports/science/qmcpack/qmcpack-3.11.0/nexus/examples/qmcpack/rsqmc_misc/H2O/ |
H A D | H2O.py | 117 twistnum = 0,
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/dports/science/qmcpack/qmcpack-3.11.0/labs/lab4_condensed_matter/ |
H A D | Be-2at-qmc.py | 111 twistnum = 0,
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H A D | Be-16at-qmc.py | 154 twistnum = 0,
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/dports/science/qmcpack/qmcpack-3.11.0/nexus/examples/qmcpack/rsqmc_misc/LiH/ |
H A D | LiH.py | 133 twistnum = 0,
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/dports/science/qmcpack/qmcpack-3.11.0/docs/ |
H A D | spin_orbit.rst | 61 …po_builder" type="spinorbspline" href="eshdf.h5" tilematrix="100010001" twistnum="0" source="ion0"…
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H A D | intro_wavefunction.rst | 168 tilematrix="1 1 3 1 2 -1 -2 1 0" twistnum="-1" gpu="yes" meshfactor="0.8" 205 | ``twistnum`` | Integer | | | Index of the supe… 244 - ``twistnum``. If positive, it is the index. We recommend not taking 587 tilematrix="1 1 3 1 2 -1 -2 1 0" twistnum="-1" gpu="yes" meshfactor="0.8"
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H A D | hamiltonianobservable.rst | 1685 …ref="../dft/pwscf_output/pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" meshfactor="1… 1695 …ref="../dft/pwscf_output/pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" meshfactor="1…
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/dports/science/qmcpack/qmcpack-3.11.0/nexus/examples/qmcpack/rsqmc_quantum_espresso/01_diamond_dft_vmc/ |
H A D | README.rst | 262 …"../nscf/pwscf_output/pwscf.pwscf.h5" tilematrix="1 -1 1 1 1 -1 -1 1 1" twistnum="0" source="ion0"…
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/dports/science/qmcpack/qmcpack-3.11.0/external_codes/quantum_espresso/ |
H A D | add_pw2qmcpack_to_qe-6.4.1.diff | 608 + CALL iotk_write_attr (attr,"twistnum","0") 635 + !using determinantset@twistnum
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H A D | add_pw2qmcpack_to_qe-6.4.diff | 1619 + CALL iotk_write_attr (attr,"twistnum","0") 1646 + !using determinantset@twistnum
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H A D | add_pw2qmcpack_to_qe-6.3.diff | 1623 + CALL iotk_write_attr (attr,"twistnum","0") 1650 + !using determinantset@twistnum
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H A D | add_pw2qmcpack_to_qe-6.7.0.diff | 747 + CALL xml_AddAttribute(xmlfile,"twistnum","0")
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