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21 changed files with 42 additions and 42 deletions

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@ -652,7 +652,7 @@ Incompatible changes in 6.2 version:
New in 6.1 version:
* Hybrid functionals: Band parallelization over pair of bands, contributed
by Taylor Barnes et al, http://dx.doi.org/10.1016/j.cpc.2017.01.008
by Taylor Barnes et al, https://doi.org/10.1016/j.cpc.2017.01.008
* Hybrid functionals with PAW now work
* Optimized tetrahedron method, contributed by Mitsuaki Kawamura, U. Tokyo
* PostProcessing: pp.x can now plot many bands in a single run.

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@ -29,7 +29,7 @@
testing of the pseudopotential please refer to:
M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015)
http://dx.doi.org/10.1016/j.cpc.2015.05.011
https://doi.org/10.1016/j.cpc.2015.05.011
We kindly ask that you include this reference in all publications
associated to this pseudopotential.

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@ -29,7 +29,7 @@
testing of the pseudopotential please refer to:
M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015)
http://dx.doi.org/10.1016/j.cpc.2015.05.011
https://doi.org/10.1016/j.cpc.2015.05.011
We kindly ask that you include this reference in all publications
associated to this pseudopotential.

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@ -62,7 +62,7 @@
WRITE(epwbib, '(a)') " Year = {2016}, "
WRITE(epwbib, '(a)') " Volume = {209}, "
WRITE(epwbib, '(a)') " Pages = {116 - 133}, "
WRITE(epwbib, '(a)') " Doi = {http://dx.doi.org/10.1016/j.cpc.2016.07.028} "
WRITE(epwbib, '(a)') " Doi = {https://doi.org/10.1016/j.cpc.2016.07.028} "
WRITE(epwbib, '(a)') " } "
!
! Specific functionalities

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@ -627,7 +627,7 @@ Electron-phonon coupling matrix elements are written
to file prefix.epa.k for further processing by program
epa.x which implements electron-phonon averaged (EPA)
approximation as described in G. Samsonidze & B. Kozinsky,
Adv. Energy Mater. 2018, 1800246 <a href="http://dx.doi.org/10.1002/aenm.201800246">doi:10.1002/aenm.201800246</a>
Adv. Energy Mater. 2018, 1800246 <a href="https://doi.org/10.1002/aenm.201800246">doi:10.1002/aenm.201800246</a>
<a href="https://arxiv.org/abs/1511.08115">arXiv:1511.08115</a>
</pre></dd>
</dl>

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@ -291,7 +291,7 @@ Electron-phonon coupling matrix elements are written
to file prefix.epa.k for further processing by program
epa.x which implements electron-phonon averaged (EPA)
approximation as described in G. Samsonidze &amp; B. Kozinsky,
Adv. Energy Mater. 2018, 1800246 <a href="http://dx.doi.org/10.1002/aenm.201800246">doi:10.1002/aenm.201800246</a>
Adv. Energy Mater. 2018, 1800246 <a href="https://doi.org/10.1002/aenm.201800246">doi:10.1002/aenm.201800246</a>
<a href="https://arxiv.org/abs/1511.08115">arXiv:1511.08115</a>
</opt>
<opt val="'ahc'" >

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@ -201,7 +201,7 @@ Selects what to save in filplot:
18 = The exchange and correlation magnetic field in the noncollinear case
19 = Reduced density gradient
( J. Chem. Theory Comput. 7, 625 (2011), <a href="http://dx.doi.org/10.1021/ct100641a">doi:10.1021/ct100641a</a> )
( J. Chem. Theory Comput. 7, 625 (2011), <a href="https://doi.org/10.1021/ct100641a">doi:10.1021/ct100641a</a> )
Set the isosurface between 0.3 and 0.6 to plot the
non-covalent interactions (see also plot_num = 20)
@ -215,7 +215,7 @@ Selects what to save in filplot:
22 = kinetic energy density (for meta-GGA and XDM only)
123 = DORI: density overlap regions indicator
(<a href="http://dx.doi.org/10.1021/ct500490b">doi: 10.1021/ct500490b</a>) Implemented by D. Yang &amp; Q.Liu
(<a href="https://doi.org/10.1021/ct500490b">doi: 10.1021/ct500490b</a>) Implemented by D. Yang &amp; Q.Liu
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>

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@ -69,7 +69,7 @@ ACF analysis and print files to track signatures of binding
(<a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.97.085115">PRB 97, 085115 (2018)</a>).
For an illustration of how to use this code to set hybrid mixing
value, please refer to JCP 148, 194115 (2018) <a href="http://dx.doi.org/10.1063/1.5012870">doi: 10.1063/1.5012870</a>.
value, please refer to JCP 148, 194115 (2018) <a href="https://doi.org/10.1063/1.5012870">doi: 10.1063/1.5012870</a>.
The code reads the output produced by <b>pw.x,</b> extracts and calculates
$E_{c}^{nl}$, $T_{c}^{nl}$, $E_{c,\lambda}^{LDA}$, $E_{c,\lambda}^{nl}$,
@ -237,7 +237,7 @@ Option for Fock exchange (lfock=.True.):
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If .True. use Lin Lin's ACE (J. Chem. Theory Comput. 12(5), 2242-2249 (2016),
<a href="http://dx.doi.org/10.1021/acs.jctc.6b00092">doi: 10.1021/acs.jctc.6b00092</a>).
<a href="https://doi.org/10.1021/acs.jctc.6b00092">doi: 10.1021/acs.jctc.6b00092</a>).
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>

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@ -80,7 +80,7 @@
Reference:
An explanation of the keywords and the implementation
is provided in Scientific Reports | 6:24603 (2016)
<a href="http://dx.doi.org/10.1038/srep24603">DOI: 10.1038/srep24603</a> (Supp. Info).
<a href="https://doi.org/10.1038/srep24603">DOI: 10.1038/srep24603</a> (Supp. Info).
<b>Structure of the input data:</b>

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@ -18,7 +18,7 @@
Reference:
An explanation of the keywords and the implementation
is provided in Scientific Reports | 6:24603 (2016)
<a href="http://dx.doi.org/10.1038/srep24603">DOI: 10.1038/srep24603</a> (Supp. Info).
<a href="https://doi.org/10.1038/srep24603">DOI: 10.1038/srep24603</a> (Supp. Info).
<b>Structure of the input data:</b>

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@ -49,7 +49,7 @@
| J. R. Yates, G. Pizzi, Y. S. Lee, |
| I. Souza, D. Vanderbilt and N. Marzari, |
| Comput. Phys. Commun. 185, 2309 (2014) |
| http://dx.doi.org/10.1016/j.cpc.2014.05.003|
| https://doi.org/10.1016/j.cpc.2014.05.003 |
| |
| in any publications arising from the use of |
| this code. For the method please cite |

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@ -32,7 +32,7 @@
| J. R. Yates, G. Pizzi, Y. S. Lee, |
| I. Souza, D. Vanderbilt and N. Marzari, |
| Comput. Phys. Commun. 185, 2309 (2014) |
| http://dx.doi.org/10.1016/j.cpc.2014.05.003|
| https://doi.org/10.1016/j.cpc.2014.05.003 |
| |
| in any publications arising from the use of |
| this code. For the method please cite |

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@ -8,7 +8,7 @@
! (with extension pwc) read by critic2. At present, this is used
! in combination with the output of wannier90 in the calculation of
! delocalization indices via maximally localized Wannier functions
! (http://dx.doi.org/10.1021/acs.jctc.8b00549).
! (https://doi.org/10.1021/acs.jctc.8b00549).
!
! Preferred use: with norm-conserving pseudos, since critic2 will not
! know about the transformation near the atoms. Some notes:

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@ -731,7 +731,7 @@ external iteration on the charge density
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If <b>.TRUE.</b> perform orbital magnetization calculation.
If finite electric field is applied (<a href="#lelfield">lelfield</a>==.true.) only Kubo terms are computed
[for details see New J. Phys. 12, 053032 (2010), <a href="http://dx.doi.org/10.1088/1367-2630/12/5/053032">doi:10.1088/1367-2630/12/5/053032</a>].
[for details see New J. Phys. 12, 053032 (2010), <a href="https://doi.org/10.1088/1367-2630/12/5/053032">doi:10.1088/1367-2630/12/5/053032</a>].
The type of calculation is <b>'nscf'</b> and should be performed on an automatically
generated uniform grid of k points.
@ -1692,7 +1692,7 @@ of the energy step for reciprocal vectors whose square modulus
is greater than "ecfixed". In the kinetic energy, G^2 is
replaced by G^2 + qcutz * (1 + erf ( (G^2 - ecfixed)/q2sigma) )
See: M. Bernasconi et al, J. Phys. Chem. Solids 56, 501 (1995),
<a href="http://dx.doi.org/10.1016/0022-3697(94)00228-2">doi:10.1016/0022-3697(94)00228-2</a>
<a href="https://doi.org/10.1016/0022-3697(94)00228-2">doi:10.1016/0022-3697(94)00228-2</a>
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
@ -1726,7 +1726,7 @@ Use with care and if you know what you are doing!
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Use Adaptively Compressed Exchange operator as in
Lin Lin, J. Chem. Theory Comput. 2016, 12, 2242--2249, <a href="http://dx.doi.org/10.1021/acs.jctc.6b00092">doi:10.1021/acs.jctc.6b00092</a>
Lin Lin, J. Chem. Theory Comput. 2016, 12, 2242--2249, <a href="https://doi.org/10.1021/acs.jctc.6b00092">doi:10.1021/acs.jctc.6b00092</a>
Set to false to use standard Exchange (much slower)
</pre></blockquote></td></tr>
@ -1762,8 +1762,8 @@ the <a href="#exx_fraction">exx_fraction</a> default value is 0.20.
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
screening_parameter for HSE like hybrid functionals.
For more information, see:
J. Chem. Phys. 118, 8207 (2003), <a href="http://dx.doi.org/10.1063/1.1564060">doi:10.1063/1.1564060</a>
J. Chem. Phys. 124, 219906 (2006), <a href="http://dx.doi.org/10.1063/1.2204597">doi:10.1063/1.2204597</a>
J. Chem. Phys. 118, 8207 (2003), <a href="https://doi.org/10.1063/1.1564060">doi:10.1063/1.1564060</a>
J. Chem. Phys. 124, 219906 (2006), <a href="https://doi.org/10.1063/1.2204597">doi:10.1063/1.2204597</a>
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
@ -1939,7 +1939,7 @@ using <a href="#Hubbard_U">Hubbard_U</a> and <a href="#Hubbard_J">Hubbard_J</a>
<dt><tt><span class="flag">lda_plus_u_kind = 2</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
DFT+U+V simplified version of Campo Jr and Cococcioni,
J. Phys.: Condens. Matter 22, 055602 (2010), <a href="http://dx.doi.org/10.1088/0953-8984/22/5/055602">doi:10.1088/0953-8984/22/5/055602</a>,
J. Phys.: Condens. Matter 22, 055602 (2010), <a href="https://doi.org/10.1088/0953-8984/22/5/055602">doi:10.1088/0953-8984/22/5/055602</a>,
using <a href="#Hubbard_V">Hubbard_V</a>
</pre></dd>
</dl>
@ -2533,7 +2533,7 @@ G.J. Martyna, and M.E. Tuckerman,
"A reciprocal space based method for treating long
range interactions in ab-initio and force-field-based
calculation in clusters", J. Chem. Phys. 110, 2810 (1999),
<a href="http://dx.doi.org/10.1063/1.477923">doi:10.1063/1.477923</a>.
<a href="https://doi.org/10.1063/1.477923">doi:10.1063/1.477923</a>.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
@ -2814,8 +2814,8 @@ Type of Van der Waals correction. Allowed values:
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Semiempirical Grimme's DFT-D2. Optional variables:
<a href="#london_s6">london_s6</a>, <a href="#london_rcut">london_rcut</a>, <a href="#london_c6">london_c6</a>, <a href="#london_rvdw">london_rvdw</a>
S. Grimme, J. Comp. Chem. 27, 1787 (2006), <a href="http://dx.doi.org/10.1002/jcc.20495">doi:10.1002/jcc.20495</a>
V. Barone et al., J. Comp. Chem. 30, 934 (2009), <a href="http://dx.doi.org/10.1002/jcc.21112">doi:10.1002/jcc.21112</a>
S. Grimme, J. Comp. Chem. 27, 1787 (2006), <a href="https://doi.org/10.1002/jcc.20495">doi:10.1002/jcc.20495</a>
V. Barone et al., J. Comp. Chem. 30, 934 (2009), <a href="https://doi.org/10.1002/jcc.21112">doi:10.1002/jcc.21112</a>
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
@ -2823,7 +2823,7 @@ V. Barone et al., J. Comp. Chem. 30, 934 (2009), <a href="http://dx.doi.org/10.1
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Semiempirical Grimme's DFT-D3. Optional variables:
<a href="#dftd3_version">dftd3_version</a>, <a href="#dftd3_threebody">dftd3_threebody</a>
S. Grimme et al, J. Chem. Phys 132, 154104 (2010), <a href="http://dx.doi.org/10.1063/1.3382344">doi:10.1063/1.3382344</a>
S. Grimme et al, J. Chem. Phys 132, 154104 (2010), <a href="https://doi.org/10.1063/1.3382344">doi:10.1063/1.3382344</a>
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
@ -2848,9 +2848,9 @@ A. Ambrosetti, A. M. Reilly, R. A. DiStasio, A. Tkatchenko, J. Chem. Phys. 140
<dt><tt><span class="flag">'XDM'</span>, <span class="flag">'xdm'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Exchange-hole dipole-moment model. Optional variables: <a href="#xdm_a1">xdm_a1</a>, <a href="#xdm_a2">xdm_a2</a>
A. D. Becke et al., J. Chem. Phys. 127, 154108 (2007), <a href="http://dx.doi.org/10.1063/1.2795701">doi:10.1063/1.2795701</a>
A. D. Becke et al., J. Chem. Phys. 127, 154108 (2007), <a href="https://doi.org/10.1063/1.2795701">doi:10.1063/1.2795701</a>
A. Otero de la Roza et al., J. Chem. Phys. 136, 174109 (2012),
<a href="http://dx.doi.org/10.1063/1.4705760">doi:10.1063/1.4705760</a>
<a href="https://doi.org/10.1063/1.4705760">doi:10.1063/1.4705760</a>
</pre></dd>
</dl>
<pre style="margin-bottom: -1em;"> Note that non-local functionals (eg vdw-DF) are NOT specified here but in <a href="#input_dft">input_dft</a>
@ -2905,7 +2905,7 @@ global scaling parameter for DFT-D. Default is good for PBE.
atomic C6 coefficient of each atom type
( if not specified default values from S. Grimme, J. Comp. Chem. 27, 1787 (2006),
<a href="http://dx.doi.org/10.1002/jcc.20495">doi:10.1002/jcc.20495</a> are used; see file Modules/mm_dispersion.f90 )
<a href="https://doi.org/10.1002/jcc.20495">doi:10.1002/jcc.20495</a> are used; see file Modules/mm_dispersion.f90 )
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
@ -2923,7 +2923,7 @@ atomic C6 coefficient of each atom type
atomic vdw radii of each atom type
( if not specified default values from S. Grimme, J. Comp. Chem. 27, 1787 (2006),
<a href="http://dx.doi.org/10.1002/jcc.20495">doi:10.1002/jcc.20495</a> are used; see file Modules/mm_dispersion.f90 )
<a href="https://doi.org/10.1002/jcc.20495">doi:10.1002/jcc.20495</a> are used; see file Modules/mm_dispersion.f90 )
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
@ -3075,7 +3075,7 @@ a value if the functional is one of B86bPBE, PW86PBE, PBE, BLYP. For functionals
in this list, the coefficients are given in:
<a href="http://schooner.chem.dal.ca/wiki/XDM">http://schooner.chem.dal.ca/wiki/XDM</a>
A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 138, 204109 (2013),
<a href="http://dx.doi.org/10.1063/1.4705760">doi:10.1063/1.4705760</a>
<a href="https://doi.org/10.1063/1.4705760">doi:10.1063/1.4705760</a>
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
@ -3095,7 +3095,7 @@ a value if the functional is one of B86bPBE, PW86PBE, PBE, BLYP. For functionals
in this list, the coefficients are given in:
<a href="http://schooner.chem.dal.ca/wiki/XDM">http://schooner.chem.dal.ca/wiki/XDM</a>
A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 138, 204109 (2013),
<a href="http://dx.doi.org/10.1063/1.4705760">doi:10.1063/1.4705760</a>
<a href="https://doi.org/10.1063/1.4705760">doi:10.1063/1.4705760</a>
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
@ -3904,7 +3904,7 @@ ion dynamics is over-damped Langevin
<dt><tt><span class="flag">'langevin-smc'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
over-damped Langevin with Smart Monte Carlo:
see R.J. Rossky, JCP, 69, 4628 (1978), <a href="http://dx.doi.org/10.1063/1.436415">doi:10.1063/1.436415</a>
see R.J. Rossky, JCP, 69, 4628 (1978), <a href="https://doi.org/10.1063/1.436415">doi:10.1063/1.436415</a>
</pre></dd>
</dl>
<pre style="margin-bottom: -1em;">
@ -5771,7 +5771,7 @@ constraint on the projection onto a given direction
of the vector defined by the position of one atom
minus the center of mass of the others.
G. Roma, J.P. Crocombette: J. Nucl. Mater. 403, 32 (2010),
<a href="http://dx.doi.org/10.1016/j.jnucmat.2010.06.001">doi:10.1016/j.jnucmat.2010.06.001</a>
<a href="https://doi.org/10.1016/j.jnucmat.2010.06.001">doi:10.1016/j.jnucmat.2010.06.001</a>
</pre></dd>
</dl>
</blockquote></td></tr>

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@ -14,7 +14,7 @@ MODULE exx
!! Implements ACE: Lin Lin, J. Chem. Theory Comput. 2016, 12, 2242.
!! Contains code for band parallelization over pairs of bands: see T. Barnes,
!! T. Kurth, P. Carrier, N. Wichmann, D. Prendergast, P.R.C. Kent, J. Deslippe
!! Computer Physics Communications 2017, dx.doi.org/10.1016/j.cpc.2017.01.008.
!! Computer Physics Communications 2017, doi.org/10.1016/j.cpc.2017.01.008.
!
USE kinds, ONLY : DP
USE noncollin_module, ONLY : noncolin, npol

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@ -12,7 +12,7 @@ MODULE exx_band
!! See:
!! T. Barnes, T. Kurth, P. Carrier, N. Wichmann, D. Prendergast,
!! P.R.C. Kent, J. Deslippe, Comp. Phys. Comm. (2017),
!! dx.doi.org/10.1016/j.cpc.2017.01.008
!! doi.org/10.1016/j.cpc.2017.01.008
!
USE kinds, ONLY : DP
USE noncollin_module, ONLY : npol

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@ -29,7 +29,7 @@
testing of the pseudopotential please refer to:
M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015)
http://dx.doi.org/10.1016/j.cpc.2015.05.011
https://doi.org/10.1016/j.cpc.2015.05.011
We kindly ask that you include this reference in all publications
associated to this pseudopotential.

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@ -29,7 +29,7 @@
testing of the pseudopotential please refer to:
M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015)
http://dx.doi.org/10.1016/j.cpc.2015.05.011
https://doi.org/10.1016/j.cpc.2015.05.011
We kindly ask that you include this reference in all publications
associated to this pseudopotential.

View File

@ -16,11 +16,11 @@
Spectra of Planar Molecules
Guido Fratesi, Valeria Lanzilotto, Luca Floreano, and Gian Paolo Brivio
J. Phys. Chem. C 2013, 117, 66326638
http://dx.doi.org/10.1021/jp312569q
https://doi.org/10.1021/jp312569q
Further examples are also described in:
Phys. Chem. Chem. Phys., 2014, 16, 14834
http://dx.doi.org/10.1039/c4cp01625d
https://doi.org/10.1039/c4cp01625d
The spectrum for each inequivalent atom of the same species sums up
into a total spectrum, where the contributions from each atom (as

View File

@ -20,11 +20,11 @@
! Spectra of Planar Molecules
! Guido Fratesi, Valeria Lanzilotto, Luca Floreano, and Gian Paolo Brivio
! J. Phys. Chem. C 2013, 117, 66326638
! http://dx.doi.org/10.1021/jp312569q
! https://doi.org/10.1021/jp312569q
!
! Further examples are also described in:
! Phys. Chem. Chem. Phys., 2014, 16, 14834
! http://dx.doi.org/10.1039/c4cp01625d
! https://doi.org/10.1039/c4cp01625d
!
! The spectrum for each inequivalent atom of the same species sums up
! into a total spectrum, where the contributions from each atom (as

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@ -41,7 +41,7 @@ proc ::helpdoc::xml_doi {content} {
set re {([dD][oO][iI]:?\s*)(10.[0-9]{4})(\.[0-9]+)?(/[-#%/=&@!,:\.\?\w\(\)]+[^\s\.,;:\)\]])}
# 1 2 3 4
return [regsub -all $re $content {<a href="http://dx.doi.org/\2\3\4">\0</a>}]
return [regsub -all $re $content {<a href="https://doi.org/\2\3\4">\0</a>}]
}
proc ::helpdoc::xml_prb {content} {