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/dports/science/qmcpack/qmcpack-3.11.0/doxygen/dev/
H A Dupdate.dox75 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"
/dports/science/qmcpack/qmcpack-3.11.0/utils/
H A DTwistAvg.pl173 my $twistnum = $i + $tnum;
174 my $colname = "Twist \#$twistnum";
H A Dsetup-qmc.pl49 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,
/dports/science/qmcpack/qmcpack-3.11.0/nexus/tests/unit/
H A Dtest_qmcpack_input.py726 twistnum = 0,
1247 twistnum = 0,
1523 twistnum = sb.twistnum,
1635 twistnum = sb.twistnum,
1752 twistnum = 0,
H A Dtest_xmlreader.py238 twistnum = '0',
/dports/science/qmcpack/qmcpack-3.11.0/nexus/lib/
H A Dqmcpack.py93 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]
H A Dqmcpack_input.py4519 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 …]
H A Dqmcpack_analyzer.py563 twistnum = input.get('twistnum')
565 if twistnum!=None:
566 twistnums.add(twistnum)
/dports/science/qmcpack/qmcpack-3.11.0/nexus/examples/qmcpack/rsqmc_quantum_espresso/02_diamond_dft_vmc_twistavg/
H A Ddiamond_lda_vmc_twistavg.py78 twistnum = 0,
H A DREADME.rst147 …_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…
/dports/science/qmcpack/qmcpack-3.11.0/nexus/examples/qmcpack/rsqmc_misc/H2O/
H A DH2O.py117 twistnum = 0,
/dports/science/qmcpack/qmcpack-3.11.0/labs/lab4_condensed_matter/
H A DBe-2at-qmc.py111 twistnum = 0,
H A DBe-16at-qmc.py154 twistnum = 0,
/dports/science/qmcpack/qmcpack-3.11.0/nexus/examples/qmcpack/rsqmc_misc/LiH/
H A DLiH.py133 twistnum = 0,
/dports/science/qmcpack/qmcpack-3.11.0/docs/
H A Dspin_orbit.rst61 …po_builder" type="spinorbspline" href="eshdf.h5" tilematrix="100010001" twistnum="0" source="ion0"…
H A Dintro_wavefunction.rst168 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"
H A Dhamiltonianobservable.rst1685 …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…
/dports/science/qmcpack/qmcpack-3.11.0/nexus/examples/qmcpack/rsqmc_quantum_espresso/01_diamond_dft_vmc/
H A DREADME.rst262 …"../nscf/pwscf_output/pwscf.pwscf.h5" tilematrix="1 -1 1 1 1 -1 -1 1 1" twistnum="0" source="ion0"…
/dports/science/qmcpack/qmcpack-3.11.0/external_codes/quantum_espresso/
H A Dadd_pw2qmcpack_to_qe-6.4.1.diff608 + CALL iotk_write_attr (attr,"twistnum","0")
635 + !using determinantset@twistnum
H A Dadd_pw2qmcpack_to_qe-6.4.diff1619 + CALL iotk_write_attr (attr,"twistnum","0")
1646 + !using determinantset@twistnum
H A Dadd_pw2qmcpack_to_qe-6.3.diff1623 + CALL iotk_write_attr (attr,"twistnum","0")
1650 + !using determinantset@twistnum
H A Dadd_pw2qmcpack_to_qe-6.7.0.diff747 + CALL xml_AddAttribute(xmlfile,"twistnum","0")