From 19496d9756fc8c2765098c8aa722c100ed4e3501 Mon Sep 17 00:00:00 2001
From: athomps <athomps@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 3 Oct 2013 22:19:51 +0000
Subject: [PATCH] Added kmax/ewald keyword

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10851 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
 doc/kspace_modify.html | 12 +++++++++++-
 doc/kspace_modify.txt  | 14 ++++++++++++--
 2 files changed, 23 insertions(+), 3 deletions(-)

diff --git a/doc/kspace_modify.html b/doc/kspace_modify.html
index 724f3f4e4f..a4171ac68e 100644
--- a/doc/kspace_modify.html
+++ b/doc/kspace_modify.html
@@ -17,7 +17,7 @@
 </PRE>
 <UL><LI>one or more keyword/value pairs may be listed 
 
-<LI>keyword = <I>mesh</I> or <I>order</I> or <I>order/disp</I> or <I>overlap</I> or <I>minorder</I> or <I>force</I> or <I>gewald</I> or <I>gewald/disp</I> or <I>slab</I> or (nozforce</I> or <I>compute</I> or <I>cutoff/adjust</I> or <I>diff</I> 
+<LI>keyword = <I>mesh</I> or <I>order</I> or <I>order/disp</I> or <I>overlap</I> or <I>minorder</I> or <I>force</I> or <I>gewald</I> or <I>gewald/disp</I> or <I>slab</I> or (nozforce</I> or <I>compute</I> or <I>cutoff/adjust</I> or <I>diff</I> or <I>kmax/ewald</I> 
 
 <PRE>  <I>mesh</I> value = x y z
     x,y,z = grid size in each dimension for long-range Coulombics
@@ -43,6 +43,8 @@
   <I>cutoff/adjust</I> value = <I>yes</I> or <I>no</I> 
   <I>fftbench</I> value = <I>yes</I> or <I>no</I> 
   <I>diff</I> value = <I>ad</I> or <I>ik</I> = 2 or 4 FFTs for PPPM in smoothed or non-smoothed mode 
+  <I>kmax/ewald</I> value = kx ky kz 
+    kx,ky,kz = number of Ewald sum kspace vectors in each dimension 
 </PRE>
 
 </UL>
@@ -219,6 +221,14 @@ the <I>ik</I> method. Currently, only the <I>ik</I> method (default) can be
 used for a triclinic simulation cell with PPPM. The <I>ad</I> method is 
 always used for MSM.
 </P>
+<P>The <I>kmax/ewald</I> keyword sets the number of kspace vectors in
+each dimension for kspace style <I>ewald</I>.  The three values must
+be positive integers. Values for kx,ky,kz of
+0,0,0 unset the option. When this option is not 
+set, the Ewald sum scheme chooses its own kspace vectors, 
+consistent with the
+user-specified accuracy and pairwise cutoff. 
+</P>
 <P>IMPORTANT NOTE: Currently, not all PPPM styles support the <I>ad</I>
 option.  Support for those PPPM variants will be added later.
 </P>
diff --git a/doc/kspace_modify.txt b/doc/kspace_modify.txt
index 4388b1e60e..8ac9a4a037 100644
--- a/doc/kspace_modify.txt
+++ b/doc/kspace_modify.txt
@@ -13,7 +13,7 @@ kspace_modify command :h3
 kspace_modify keyword value ... :pre
 
 one or more keyword/value pairs may be listed :ulb,l
-keyword = {mesh} or {order} or {order/disp} or {overlap} or {minorder} or {force} or {gewald} or {gewald/disp} or {slab} or (nozforce} or {compute} or {cutoff/adjust} or {diff} :l
+keyword = {mesh} or {order} or {order/disp} or {overlap} or {minorder} or {force} or {gewald} or {gewald/disp} or {slab} or (nozforce} or {compute} or {cutoff/adjust} or {diff} or {kmax/ewald} :l
   {mesh} value = x y z
     x,y,z = grid size in each dimension for long-range Coulombics
   {mesh/disp} value = x y z
@@ -37,7 +37,9 @@ keyword = {mesh} or {order} or {order/disp} or {overlap} or {minorder} or {force
   {compute} value = {yes} or {no} 
   {cutoff/adjust} value = {yes} or {no} 
   {fftbench} value = {yes} or {no} 
-  {diff} value = {ad} or {ik} = 2 or 4 FFTs for PPPM in smoothed or non-smoothed mode :pre
+  {diff} value = {ad} or {ik} = 2 or 4 FFTs for PPPM in smoothed or non-smoothed mode 
+  {kmax/ewald} value = kx ky kz 
+    kx,ky,kz = number of Ewald sum kspace vectors in each dimension :pre
 :ule
 
 [Examples:]
@@ -213,6 +215,14 @@ the {ik} method. Currently, only the {ik} method (default) can be
 used for a triclinic simulation cell with PPPM. The {ad} method is 
 always used for MSM.
 
+The {kmax/ewald} keyword sets the number of kspace vectors in
+each dimension for kspace style {ewald}.  The three values must
+be positive integers. Values for kx,ky,kz of
+0,0,0 unset the option. When this option is not 
+set, the Ewald sum scheme chooses its own kspace vectors, 
+consistent with the
+user-specified accuracy and pairwise cutoff. 
+
 IMPORTANT NOTE: Currently, not all PPPM styles support the {ad}
 option.  Support for those PPPM variants will be added later.