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Added documentation for the "real_space" option. I don't like its name, so 

if somebidy has better ideas, it is still possible to change (this option
has been undocumented for a long time and likely unknown to most people)
This commit is contained in:
Paolo Giannozzi 2018-08-21 17:09:43 +02:00
parent 18e8f76c2c
commit ad25497a6f
3 changed files with 369 additions and 330 deletions
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20
PW/Doc/INPUT_PW.def
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@ -2090,11 +2090,21 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
var tqr -type LOGICAL {
default { .FALSE. }
info {
If .true., use the real-space algorithm for augmentation
charges in ultrasoft pseudopotentials.
Must faster execution of ultrasoft-related calculations,
but numerically less accurate than the default algorithm.
Use with care and after testing!
If .true., use a real-space algorithm for augmentation
charges of ultrasoft pseudopotentials and PAWsets.
Faster but numerically less accurate than the default
G-space algorithm. Use with care and after testing!
}
}
var real_space -type LOGICAL {
default { .FALSE. }
info {
If .true., exploit real-space localization to compute
matrix elements for nonlocal projectors. Faster and in
principle better scaling than the default G-space algorithm,
but numerically less accurate, may lead to some loss of
translational invariance. Use with care and after testing!
}
}
}

656
PW/Doc/INPUT_PW.html
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File diff suppressed because it is too large Load Diff

23
PW/Doc/INPUT_PW.txt
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@ -2193,11 +2193,22 @@ NAMELIST: &ELECTRONS
Type: LOGICAL
Default: .FALSE.
Description: If .true., use the real-space algorithm for augmentation
charges in ultrasoft pseudopotentials.
Must faster execution of ultrasoft-related calculations,
but numerically less accurate than the default algorithm.
Use with care and after testing!
Description: If .true., use a real-space algorithm for augmentation
charges of ultrasoft pseudopotentials and PAWsets.
Faster but numerically less accurate than the default
G-space algorithm. Use with care and after testing!
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: real_space
Type: LOGICAL
Default: .FALSE.
Description: If .true., exploit real-space localization to compute
matrix elements for nonlocal projectors. Faster and in
principle better scaling than the default G-space algorithm,
but numerically less accurate, may lead to some loss of
translational invariance. Use with care and after testing!
+--------------------------------------------------------------------
===END OF NAMELIST======================================================
@ -3289,4 +3300,4 @@ CARD: ATOMIC_FORCES
===END OF CARD==========================================================
This file has been created by helpdoc utility on Mon Jul 23 13:55:31 CEST 2018
This file has been created by helpdoc utility on Tue Aug 21 17:08:53 CEST 2018