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better specification of boxes for tdosinboxes 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11587 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
kokalj 2015-06-19 17:20:14 +00:00
parent 36a681e161
commit a75ca9e3ef
1 changed files with 16 additions and 5 deletions
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21
PP/Doc/INPUT_PROJWFC.def
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@ -127,16 +127,23 @@ input_description -distribution {Quantum Espresso} -package PWscf -program projw
}
var irmin -type INTEGER {
default { 1 }
default { 1 for each box }
info {
first point to be included in the box
first point of the given box
BEWARE: irmin is a 2D array of the form: irmin(3,n_proj_boxes)
}
}
var irmax -type INTEGER {
default { 0 }
default { 0 for each box }
info {
last point to be included in the box
last point of the given box;
( 0 stands for the last point in the FFT grid )
BEWARE: irmax is a 2D array of the form: irmax(3,n_proj_boxes)
}
}
@ -233,13 +240,17 @@ input_description -distribution {Quantum Espresso} -package PWscf -program projw
subsection -title {Defining boxes for the Local DOS(E)} {
text {
Boxes are specified using the variables irmin and irmax:
FFT grid points are included from irmin(j,n) to irmax(j,n)
for j=1,2,3 and n=1,...,n_proj_boxes
irmin and irmax range from 1 to nr1 or nr2 or nr3
Values larger than nr1/2/3 or smaller than 1 are folded
to the unit cell.
If irmax<irmin FFT grid points are included from 1 to irmax
and from irmin to nr1/2/3
and from irmin to nr1/2/3.
}
}