| /dports/science/wannier90/wannier90-3.1.0/doc/solution_booklet/ |
| H A D | Example20.tex | 19 …the output file {\tt LaVO3.wout}. In the initial summary, you will see that the disentanglement was
26 | Using band disentanglement : T |
70 \item {\it Try to obtain the Wannier functions using the standard disentanglement procedure \dots}
72 …disentanglement and no disentanglement are shown in Fig.~(\ref{fig20.2}). These are plotted agains…
76 …different cases are shown in Fig.~(\ref{fig20.4}). In this case, the disentanglement for all the M…
84 …anel: magnification around Fermi energy $16.6049$ (dashed line). The disentanglement was performed…
91 …ith disentanglement on a sphere of radius 0.2 $\si{\angstrom}^{-1}$ centred in A (red dots), full …
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| H A D | Example12.tex | 85 Extract from the {\tt .wout} output file for the disentanglement procedure with initial and final v…
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| H A D | Example13.tex | 22 Below, an extract from the {\tt .wout} file showing a summary of the disentanglement procedure (min…
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| /dports/science/wannier90/wannier90-3.1.0/src/ |
| H A D | overlap.F90 | 20 use w90_parameters, only: disentanglement
63 if (disentanglement) then
122 if (disentanglement) then
188 if (disentanglement) then
200 if (disentanglement) then
239 if (disentanglement) then
255 if (disentanglement) then
296 if ((.not. disentanglement) .and. (.not. cp_pp) .and. (.not. use_bloch_phases)) then
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| H A D | wannier_lib.F90 | 339 if (disentanglement) then
351 if (disentanglement) then
362 if (disentanglement) then
408 if (disentanglement) then
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| H A D | wannier_prog.F90 | 211 if (disentanglement) then
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| H A D | parameters.F90 | 1617 disentanglement = .false.
1633 if (disentanglement) then
2336 if (disentanglement) then
5803 if (.not. disentanglement) &
5806 if (disentanglement) then
5848 if (disentanglement) then
5855 if (disentanglement) then
5987 if (disentanglement) &
5995 if (disentanglement) &
6001 if (disentanglement) &
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| /dports/science/wannier90/wannier90-3.1.0/utility/w90vdw/examples/benzene_s_val/ref/ |
| H A D | benzene_s_val.in.vdw.out | 13 [disentanglement not used; ignoring tol_occ]
16 [disentanglement not used; ignoring pxyz]
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| /dports/science/wannier90/wannier90-3.1.0/test-suite/tests/ |
| H A D | jobconfig | 113 # Basic wannier disentanglement
160 # Test of disentanglement in spheres in k-space
186 # Test of disentanglement in spheres in k-space
192 # Test of disentanglement in spheres in k-space
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| /dports/science/wannier90/wannier90-3.1.0/doc/user_guide/ |
| H A D | parameters.tex | 177 {{\tt seedname.win} file keywords controlling the disentanglement.
832 These keywords control the disentanglement routine of
838 The lower bound of the outer energy window for the disentanglement
844 The upper bound of the outer energy window for the disentanglement
848 are included in the disentanglement procedure).
851 The lower bound of the inner energy window for the disentanglement
866 In the disentanglement procedure, the
872 In the disentanglement procedure, the mixing parameter to use for
903 disentanglement is performed. No disentanglement is performed for
911 At k-points where disentanglement is not performed the bands from
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| H A D | wannier90.tex | 80 using the disentanglement procedure of Ref.~\cite{souza-prb01},
93 obtain MLWF for entangled energy bands we use the ``disentanglement''
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| H A D | overview.tex | 110 Gabriele Sclauzero (disentanglement in spheres in k-space),
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| /dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_disentanglement_sawfs/ |
| H A D | benchmark.out.default.inp=H3S.win | 144 | Using band disentanglement : T |
283 <<< Warning: Maximum number of disentanglement iterations reached >>>
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| /dports/science/berkeleygw/BGW-2.0.0/examples/DFT/silicon/ESPRESSO/07-wannier/reference/ |
| H A D | silicon.wout_pp | 128 | Using band disentanglement : T |
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| /dports/science/wannier90/wannier90-3.1.0/utility/w90vdw/doc/ |
| H A D | w90vdw.tex | 62 \item If disentanglement is being used, then $\tt{num\_valance\_bands}$, the
220 In addition, as disentanglement is being used, the direction for
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| /dports/science/wannier90/wannier90-3.1.0/ |
| H A D | CHANGELOG.md | 33 - Bug fixed in the disentanglement step with SAWFs, especially when running in parallel [[#315]](ht…
352 - Acceleration of disentanglement procedure
364 - More robust selection of eigenvectors in disentanglement (`dis_proj_froz`)
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| H A D | README.rst | 141 * Gabriele Sclauzero: disentanglement in spheres in k-space
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| /dports/science/wannier90/wannier90-3.1.0/doc/tutorial/ |
| H A D | tutorial.tex | 364 localised WF, we use the disentanglement procedure
376 the disentanglement procedure. Then, we minimise $\Omega_{\rm D} +
869 But note that we still need to do disentanglement!
1115 localised WF we use the disentanglement procedure introduced in
1123 disentanglement procedure. Then, we minimise $\Omega_{\rm
1246 In order to form localised WF we use the disentanglement
1290 disentanglement procedure to extract a smooth manifold of states that
1575 grid. Details on the disentanglement procedure are discussed in Example~11.\\
2375 will see that the disentanglement was performed only within one sphere
2400 …disentanglement, and with standard disentanglement without using the spheres. You will notice that…
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/epw_mob_ibte/ |
| H A D | benchmark.out.git.inp=epw3.in.args=3 | 109 Band disentanglement is used: nbndsub = 8
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/epw_mob/ |
| H A D | benchmark.out.git.inp=epw4.in.args=3 | 105 Band disentanglement is used: nbndsub = 16
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/epw_super/ |
| H A D | benchmark.out.git.inp=epw3.in.args=3 | 109 Band disentanglement is used: nbndsub = 5
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/epw_mob_ibte_sym/ |
| H A D | benchmark.out.git.inp=epw3.in.args=3 | 105 Band disentanglement is used: nbndsub = 8
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| H A D | benchmark.out.git.inp=epw7.in.args=3 | 105 Band disentanglement is used: nbndsub = 8
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| H A D | benchmark.out.git.inp=epw6.in.args=5 | 105 Band disentanglement is used: nbndsub = 8
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| /dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_basic2/ |
| H A D | benchmark.out.default.inp=wannier.win | 141 | Using band disentanglement : T |
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