mirror of https://gitlab.com/QEF/q-e.git
[QEHeat] make doc
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Riccardo Bertossa
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@ -56,9 +56,9 @@
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<p><a href="#idm3">INTRODUCTION</a></p>
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<p><a href="#idm34">&ENERGY_CURRENT</a></p>
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<p><a href="#idm35">&ENERGY_CURRENT</a></p>
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<blockquote>
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<a href="#idm35">delta_t</a> | <a href="#idm38">file_output</a> | <a href="#idm45">trajdir</a> | <a href="#idm51">vel_input_units</a> | <a href="#idm57">eta</a> | <a href="#idm60">n_max</a> | <a href="#idm63">first_step</a> | <a href="#idm67">last_step</a> | <a href="#idm71">step_mul</a> | <a href="#idm76">step_rem</a> | <a href="#idm81">ethr_small_step</a> | <a href="#idm85">ethr_big_step</a> | <a href="#idm88">restart</a> | <a href="#idm93">subtract_cm_vel</a> | <a href="#idm96">add_i_current_b</a> | <a href="#idm99">save_dvpsi</a> | <a href="#idm102">re_init_wfc_1</a> | <a href="#idm105">re_init_wfc_2</a> | <a href="#idm109">re_init_wfc_3</a> | <a href="#idm112">three_point_derivative</a> | <a href="#idm117">n_repeat_every_step</a>
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<a href="#idm36">delta_t</a> | <a href="#idm39">file_output</a> | <a href="#idm46">trajdir</a> | <a href="#idm52">vel_input_units</a> | <a href="#idm58">eta</a> | <a href="#idm61">n_max</a> | <a href="#idm64">first_step</a> | <a href="#idm68">last_step</a> | <a href="#idm72">step_mul</a> | <a href="#idm77">step_rem</a> | <a href="#idm82">ethr_small_step</a> | <a href="#idm86">ethr_big_step</a> | <a href="#idm89">restart</a> | <a href="#idm94">subtract_cm_vel</a> | <a href="#idm97">add_i_current_b</a> | <a href="#idm100">save_dvpsi</a> | <a href="#idm103">re_init_wfc_1</a> | <a href="#idm106">re_init_wfc_2</a> | <a href="#idm110">re_init_wfc_3</a> | <a href="#idm113">three_point_derivative</a> | <a href="#idm118">n_repeat_every_step</a>
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</blockquote>
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</blockquote>
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</blockquote>
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@ -90,6 +90,8 @@ and was originally written by Aris Marcolongo in 2014 at SISSA for his PhD thesi
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( <a href="https://iris.sissa.it/handle/20.500.11767/3897">https://iris.sissa.it/handle/20.500.11767/3897</a> )
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The <b>all_current</b> driver program was rewritten from scratch by Riccardo Bertossa at SISSA in 2020.
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Other contributions are from Davide Tisi (SISSA), Loris Ercole (SISSA - EPFL ) and Federico Grasselli (SISSA).
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Details of the implementation are discussed in
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Marcolongo, Bertossa, Tisi, Baroni, <a href="https://arxiv.org/abs/2104.06383">https://arxiv.org/abs/2104.06383</a> (2021)
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All the namilist but <a href="#ENERGY_CURRENT">ENERGY_CURRENT</a> are the same as the program pw.x
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@ -148,11 +150,11 @@ if (gamma)
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v3(1) v3(2) v3(3) ]
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</pre></blockquote>
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</blockquote>
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<a name="idm34"></a><a name="ENERGY_CURRENT"></a><table border="0" width="100%" style="margin-bottom: 20;">
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<a name="idm35"></a><a name="ENERGY_CURRENT"></a><table border="0" width="100%" style="margin-bottom: 20;">
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<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&</span>ENERGY_CURRENT</span>
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</h2></th></tr>
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<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 800;"><tbody><tr><td>
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<a name="idm35"></a><a name="delta_t"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<a name="idm36"></a><a name="delta_t"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">delta_t</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
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@ -168,7 +170,7 @@ in order to compute some parts of the current. Note that is in the pw.x units.
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm38"></a><a name="file_output"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<a name="idm39"></a><a name="file_output"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">file_output</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
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@ -200,7 +202,7 @@ find every calculation, also repeated ones). std is the standard deviation.
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm45"></a><a name="trajdir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<a name="idm46"></a><a name="trajdir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">trajdir</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
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@ -237,7 +239,7 @@ a factor 2 can be used for the velocities.
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm51"></a><a name="vel_input_units"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<a name="idm52"></a><a name="vel_input_units"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">vel_input_units</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
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@ -267,7 +269,7 @@ assume velocities are given in pw.x time units
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</blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm57"></a><a name="eta"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<a name="idm58"></a><a name="eta"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">eta</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
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@ -281,7 +283,7 @@ assume velocities are given in pw.x time units
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm60"></a><a name="n_max"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<a name="idm61"></a><a name="n_max"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">n_max</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
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@ -295,7 +297,7 @@ assume velocities are given in pw.x time units
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm63"></a><a name="first_step"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<a name="idm64"></a><a name="first_step"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">first_step</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
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@ -314,7 +316,7 @@ in the input namelist file.
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm67"></a><a name="last_step"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<a name="idm68"></a><a name="last_step"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">last_step</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
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@ -332,7 +334,7 @@ the input trajectory file.
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm71"></a><a name="step_mul"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<a name="idm72"></a><a name="step_mul"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">step_mul</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
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@ -348,7 +350,7 @@ MOD(step, <a href="#step_mul">step_mul</a>) == <a href="#step_rem">step_rem</a>.
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm76"></a><a name="step_rem"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<a name="idm77"></a><a name="step_rem"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">step_rem</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
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@ -364,7 +366,7 @@ MOD(step, <a href="#step_mul">step_mul</a>) == <a href="#step_rem">step_rem</a>.
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm81"></a><a name="ethr_small_step"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<a name="idm82"></a><a name="ethr_small_step"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ethr_small_step</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
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@ -380,7 +382,7 @@ Diagonalization threshold after the small <a href="#delta_t">delta_t</a> numeric
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm85"></a><a name="ethr_big_step"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<a name="idm86"></a><a name="ethr_big_step"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ethr_big_step</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
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@ -396,7 +398,7 @@ for wich the pw.x input value is used.
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm88"></a><a name="restart"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<a name="idm89"></a><a name="restart"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">restart</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
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@ -412,7 +414,7 @@ last step in the file + 1
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm93"></a><a name="subtract_cm_vel"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<a name="idm94"></a><a name="subtract_cm_vel"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">subtract_cm_vel</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
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@ -429,7 +431,7 @@ It help to decorrelate a little the mass flux from the energy flux
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm96"></a><a name="add_i_current_b"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<a name="idm97"></a><a name="add_i_current_b"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">add_i_current_b</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
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@ -448,7 +450,7 @@ or solid case this is a non-diffusive contribution.
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm99"></a><a name="save_dvpsi"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<a name="idm100"></a><a name="save_dvpsi"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">save_dvpsi</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
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@ -464,7 +466,7 @@ The iterative algorithm will always start from there. By default it starts alway
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm102"></a><a name="re_init_wfc_1"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<a name="idm103"></a><a name="re_init_wfc_1"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">re_init_wfc_1</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
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@ -481,7 +483,7 @@ before the first ground state calculation, then compute the charge density.
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm105"></a><a name="re_init_wfc_2"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<a name="idm106"></a><a name="re_init_wfc_2"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">re_init_wfc_2</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
|
|
@ -499,7 +501,7 @@ Note that if <a href="#three_point_derivative">three_point_derivative</a> is fal
|
|||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm109"></a><a name="re_init_wfc_3"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<a name="idm110"></a><a name="re_init_wfc_3"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">re_init_wfc_3</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
|
|
@ -516,7 +518,7 @@ Otherwise use the last calculated wavefunctions.
|
|||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm112"></a><a name="three_point_derivative"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<a name="idm113"></a><a name="three_point_derivative"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">three_point_derivative</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
|
|
@ -532,7 +534,7 @@ Obviously it needs more computer time, but the derivative should be better.
|
|||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm117"></a><a name="n_repeat_every_step"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<a name="idm118"></a><a name="n_repeat_every_step"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">n_repeat_every_step</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||||
|
|
@ -554,7 +556,7 @@ You may want to specify startingwfc = 'random' in the ELECTRONS namelist.
|
|||
</td></tr>
|
||||
</table>
|
||||
<small>
|
||||
This file has been created by helpdoc utility on Thu May 20 22:37:18 CEST 2021.
|
||||
This file has been created by helpdoc utility on Mon May 31 13:02:36 CEST 2021.
|
||||
</small>
|
||||
</body>
|
||||
</html>
|
||||
|
|
|
|||
|
|
@ -32,6 +32,8 @@ and was originally written by Aris Marcolongo in 2014 at SISSA for his PhD thesi
|
|||
( https://iris.sissa.it/handle/20.500.11767/3897 )
|
||||
The all_current driver program was rewritten from scratch by Riccardo Bertossa at SISSA in 2020.
|
||||
Other contributions are from Davide Tisi (SISSA), Loris Ercole (SISSA - EPFL ) and Federico Grasselli (SISSA).
|
||||
Details of the implementation are discussed in
|
||||
Marcolongo, Bertossa, Tisi, Baroni, https://arxiv.org/abs/2104.06383 (2021)
|
||||
|
||||
All the namilist but "ENERGY_CURRENT" are the same as the program pw.x
|
||||
|
||||
|
|
@ -342,4 +344,4 @@ NAMELIST: &ENERGY_CURRENT
|
|||
===END OF NAMELIST======================================================
|
||||
|
||||
|
||||
This file has been created by helpdoc utility on Thu May 20 22:37:18 CEST 2021
|
||||
This file has been created by helpdoc utility on Mon May 31 13:02:36 CEST 2021
|
||||
|
|
|
|||
|
|
@ -31,6 +31,8 @@ and was originally written by Aris Marcolongo in 2014 at SISSA for his PhD thesi
|
|||
( <link>https://iris.sissa.it/handle/20.500.11767/3897</link> )
|
||||
The <b>all_current</b> driver program was rewritten from scratch by Riccardo Bertossa at SISSA in 2020.
|
||||
Other contributions are from Davide Tisi (SISSA), Loris Ercole (SISSA - EPFL ) and Federico Grasselli (SISSA).
|
||||
Details of the implementation are discussed in
|
||||
Marcolongo, Bertossa, Tisi, Baroni, <link>https://arxiv.org/abs/2104.06383</link> (2021)
|
||||
|
||||
All the namilist but <ref>ENERGY_CURRENT</ref> are the same as the program pw.x
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue