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quantum-espresso
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4862 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
kokalj 2008-05-05 14:41:54 +00:00
parent c265f8ccdd
commit feabca978a
4 changed files with 26 additions and 35 deletions
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32
Doc/INPUT_LD1.def
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@ -332,10 +332,10 @@ input_description -distribution {Quantum Espresso} -program ld1.x {
elsewhen -test "rel = 2" {
syntax {
line {
var AE_nwf
var nwf
}
table AE_wfs {
rows -start 1 -end AE_nwf {
rows -start 1 -end nwf {
col nl
col n
col l
@ -489,8 +489,7 @@ input_description -distribution {Quantum Espresso} -program ld1.x {
group {
var which_augfun -type CHARACTER {
default {
'DEFAULT', which means: 'AE' for Vanderbilt-Ultrasoft
pseudopotentials and 'BESSEL' for PAW datasets.
'AE' for Vanderbilt-Ultrasoft pseudopotentials and 'BESSEL' for PAW datasets.
}
info {
If different from 'AE' the augmentation functions are pseudized
@ -524,6 +523,15 @@ input_description -distribution {Quantum Espresso} -program ld1.x {
}
}
var lsave_wfc -type LOGICAL {
default { .false. if .not. lpaw, otherwise .true. }
info {
Set it to .true. to save all-electron and pseudo wavefunctions
used in the pseudopotential generation in the UPF file. Only
works for UPFv2 format.
}
}
var author -type CHARACTER {
info { Name of the author. }
default { 'anonymous' }
@ -604,21 +612,21 @@ input_description -distribution {Quantum Espresso} -program ld1.x {
col jjs -type REAL { info { The total angular momentum (0.0 is allowed for complete shells). } }
}
}
message {
* if lloc>-1 the state with lls=lloc must be the last
* if lloc>0 in the relativistic case, both states with jjs=lloc-1/2
and jjs=lloc+1/2 must be the last two
}
}
message {
* if lloc>-1 the state with lls=lloc must be the last
* if lloc>0 in the relativistic case, both states with jjs=lloc-1/2
and jjs=lloc+1/2 must be the last two
}
}
otherwise {
syntax {
line {
var PP_nwfs
var nwfs
}
table PP_wfs {
rows -start 1 -end PP_nwfs {
rows -start 1 -end nwfs {
col nls
col nns
col lls

18
Doc/INPUT_PH.def
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@ -323,7 +323,7 @@ input_description -distribution {Quantum Espresso} -package PWscf -program ph.x
elsewhen -test "nat_todo was specified" {
linecard {
list nat_todo_list -type INTEGER {
format { atom(1) atom(2) ... atom(nat_todo) }
format { atom(1) atom(2) ... atom(nat_todo) }
info {
Contains the list of indices of atoms used in the
calculation if "nat_todo" is specified.
@ -333,19 +333,3 @@ input_description -distribution {Quantum Espresso} -package PWscf -program ph.x
}
}
}
#
# End of namelist "inputph"
#
#card 2 xq(3) the phonon wavevector; must be equal to the one used
# in the non-selfconsistent calculation (not read if
# ldisp is true).
#
#card 3 list(na), na = 1, nrapp
# contains the list of indices of irreps used in the
# calculation if "nrapp" is specified
#OR:
#card 3 atomo(na), na = 1, nat_todo
# contains the list of indices of atoms used in the
# calculation if "nat_todo" is specified
#

7
Doc/INPUT_PW.def
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@ -1070,6 +1070,7 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
var ortho_para -type INTEGER {
default { 0 }
status { OBSOLESCENT: use command-line option " -ndiag XX" instead }
info {
meaningful for diagonalization='david' and parallel executables.
The number of processors to be used for the parallel subspace
@ -1079,8 +1080,6 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
so the actual number of processors used will be the largest
square number less or equal to ortho_para (if set) or to the
total number of processors (if ortho_para is not set).
OBSOLESCENT: use command-line option " -ndiag XX" instead
}
}
@ -1992,9 +1991,7 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
}
}
elsewhen -test "gamma" {
syntax -flag {gamma} {
label { bla }
}
syntax -flag {gamma} {}
}
}
}

4
Doc/Makefile
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@ -8,7 +8,9 @@ HTMLS = \
INPUT_PROJWFC.html \
INPUT_LD1.html \
INPUT_D3.html
XMLS = $(HTMLS:.html=.xml)
TXTS = $(HTMLS:.html=.txt)
PDFS = constraints_HOWTO.pdf eps_man.pdf
AUXS = $(PDFS:.pdf=.aux)
@ -26,4 +28,4 @@ $(PDFS): %.pdf: %.tex
$(LATEX) $<
clean:
rm -f $(HTMLS) $(XMLS) $(PDFS) $(AUXS) $(LOGS) *~
rm -f $(HTMLS) $(TXTS) $(XMLS) $(PDFS) $(AUXS) $(LOGS) *~