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lammps/lib/awpmd/ivutils/include/pairhash.h
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/*e***************************************************************************
*
* Copyright (c), Ilya Valuev 2005 All Rights Reserved.
*
* Author : Ilya Valuev, MIPT, Moscow, Russia
*
* Project : ivutils
*
*
*****************************************************************************/
/*e****************************************************************************
* $Log: pairhash.h,v $
* Revision 1.3 2011/06/11 18:18:50 morozov
* USER-AWPMD compiles on Linux now!
*
* Revision 1.2 2011/06/11 16:53:55 valuev
* sync with LAMMPS
*
* Revision 1.1 2011/06/10 17:15:07 morozov
* First Windows project with the correct directory structure
*
* Revision 1.27 2011/06/09 22:55:08 valuev
* norm matrices
*
* Revision 1.26 2011/06/07 17:43:00 valuev
* added Y derivatives
*
* Revision 1.25 2011/05/24 19:54:32 valuev
* fixed sqmatrix::iterator
*
* Revision 1.24 2011/05/21 23:06:49 valuev
* Norm matrix transform to pysical variables
*
* Revision 1.23 2009/09/24 10:06:38 valuev
* moved matrix printing to template function, reproducing old TB calculations
*
* Revision 1.22 2009/02/10 14:20:45 valuev
* sync with FDTD project
*
* Revision 1.4 2009/01/30 13:54:05 valuev
* restructured as a library
*
* Revision 1.21 2008/08/27 13:34:32 valuev
* made icc-compilable
*
* Revision 1.20 2008/08/25 21:06:11 valuev
* moved using delaration to public
*
* Revision 1.19 2008/07/23 16:55:05 morozov
* *** empty log message ***
*
* Revision 1.18 2008/07/23 16:21:52 morozov
* Corrected Makefile for unix compilation of tcpengine
*
* Revision 1.17 2008/07/18 18:15:31 morozov
* *** empty log message ***
*
* Revision 1.16 2008/07/02 13:11:32 valuev
* new C60+O2 experiments
*
* Revision 1.15 2008/06/24 08:50:00 valuev
* made icc-compilable
*
* Revision 1.14 2008/06/24 08:39:57 valuev
* added ESSL support to TB
*
* Revision 1.13 2008/05/29 14:47:33 valuev
* made icc-compilable
*
* Revision 1.12 2008/05/14 17:17:22 morozov
* Passed 2- and 3-electron test. Added Norm matrix.
*
* Revision 1.11 2008/05/05 17:27:43 morozov
* cvector_3.h is the new header for class cVector_3. Old one is moved to cvector_3old.h
* class hmatrix is added to pairhash.h
* wavepackets.h contains class WavePacket
*
* Revision 1.10 2008/04/21 22:42:30 valuev
* *** empty log message ***
*
* Revision 1.9 2008/04/15 13:11:41 valuev
* Added antisymmetrized wave packets
*
* Revision 1.8 2008/02/28 13:26:04 valuev
* vasp scanner
*
* Revision 1.7 2007/12/13 19:48:59 valuev
* added newlines
*
* Revision 1.6 2006/12/20 14:29:33 valuev
* Updated workflow, sync with FDTD
*
* Revision 1.3 2006/10/27 20:41:01 valuev
* Added detectors sceleton. Updated some of ivutils from MD project.
*
* Revision 1.5 2006/09/26 10:59:42 valuev
* Added nonorthogonal TB (Menon-Subbaswamy)
*
* Revision 1.4 2006/07/21 16:22:03 valuev
* Added Tight Binding for graphite+O
*
* Revision 1.3 2006/04/26 12:12:01 valuev
* Fixed Neighbour Lists (double-single counting), added twostep NL scheme, added Step2 to mdtutorial (use of template potentials), added DelAtom to mdStructure
*
* Revision 1.2 2005/12/09 21:06:38 valuev
* Added neighbour list to mdPotential interface.
* Added missing files to ivutils directory.
* Added mdtutorial and step1 project
*
* Revision 1.1 2005/12/02 18:51:06 valuev
* added HEAD project tree
*
* Revision 1.1 2005/11/30 23:36:11 valuev
* put ivutils to cvs on biolab1.mipt.ru
*
* Revision 1.1 2005/11/30 23:15:43 valuev
* put ivutils on cvs biolab1.mipt.ru
*
*
*******************************************************************************/
# ifndef PAIRHASH_H
# define PAIRHASH_H
/*e @file pairhash.h @brief pair hash table
*/
/*r @file pairhash.h @brief ðàáîòà ñ õåø-òàáëèöàìè ïàðíûõ âåëè÷èí
*/
# include "refobj.h"
///\en Rectangular matrix
template <class T>
class recmatrix{
protected:
mngptr<T> parr;
public:
class iterator{
friend class recmatrix<T>;
T *ptr;
size_t incr;
iterator(const recmatrix<T> *parent,size_t first_,size_t second_, bool inc_first=false){
ptr=parent->arr+parent->index(first_,second_);
incr=inc_first ? parent->sizex : 1 ;
};
iterator(T *ptr_,size_t incr_):ptr(ptr_),incr(incr_){}
public:
iterator(const iterator &other):ptr(other.ptr),incr(other.incr){
}
iterator():ptr(NULL),incr(0){}
iterator &operator++(){ // prefix
ptr+=incr;
return *this;
}
iterator operator++(int){ // postfix
iterator tmp=*this;
++*this;
return tmp;
}
iterator operator+(int delta) const {
return iterator(ptr+delta*incr,incr);
}
bool operator!=(const iterator &other) const {
if(ptr!=other.ptr)return true;
else return false;
}
T &operator*() const {
return *ptr;
}
};
T *arr;
size_t sizex, sizey;
//e default constructor
recmatrix(): parr(NULL,1) {
sizey=sizex=0;
arr=NULL;
}
//e copy constructor: makes a managed copy
recmatrix(const recmatrix &other):sizex(0),sizey(0),arr(NULL){
*this=other;
}
recmatrix &operator=(const recmatrix &other){
if(this!=&other){
if(other.sizex*other.sizey<=sizex*sizey)
init(other.sizex,other.sizey,-1); // keeping old array
else
init(other.sizex,other.sizey,1);
size_t n=get_datasize(sizex,sizey);
for(size_t i=0;i<n;i++)
arr[i]=other.arr[i];
}
return *this;
}
virtual size_t get_datasize(size_t nx, size_t ny) const{
return nx*ny;
}
// i is y (row number), j is x (column number)
size_t index(size_t i, size_t j) const {
return sizey*i+j;
}
T &operator()(size_t i,size_t j){
return arr[index(i,j)];
}
T operator()(size_t i,size_t j) const {
return arr[index(i,j)];
}
void set(long i,long j,const T& val){
(*this)(i,j)=val;
}
virtual int init(size_t nx, size_t ny, int smanaged=-1){
int managed=parr.managed();
if(managed && (sizex!=nx || sizey!=ny)){
parr.reset(NULL,0);
}
if(smanaged>=0){ // for changing the managed flag?
parr.reset(parr.ptr(),smanaged ? smanaged|0x8 : 0 );
managed=smanaged;
}
if(sizex==nx && sizey==ny) // no need to allocate
return 1;
sizex=nx;
sizey=ny;
if(managed){
if(sizex>0 && sizey>0)
parr.reset(new T[get_datasize(sizex,sizey)],managed|0x8);
arr=parr.ptr();
}
return 1;
}
recmatrix(size_t nx, size_t ny):sizex(0), sizey(0){
init(nx,ny,1);
}
//e initializes by unmanaged pointer
recmatrix(size_t nx, size_t ny , T *ptr):parr(ptr,0),sizex(nx), sizey(ny) {
init(nx,ny);
}
//e attaches to new pointer and sets unmanaged size
void AttachTo(size_t nx,size_t ny, T *ptr){
init(0,0);
sizex=nx;
sizey=ny;
parr.reset(ptr,0);
}
void Set(const T &val){
size_t i, n=get_datasize(sizex,sizey);
for(i=0;i<n;i++)arr[i]=val;
}
void SetDiag(const T &val){
size_t i, size=(sizex>sizey? sizey: sizex);
for(i=0;i<size;i++){
(*this)(i,i)=val;
}
}
/// returns iterator with fixed first index to iterate through matrix line elements
iterator fix_first(size_t first, size_t second) const {
return iterator(this,first,second,false);
}
/// returns iterator with fixed second index to iterate through matrix column elements
iterator fix_second(size_t first, size_t second) const {
return iterator(this,first,second, true);
}
};
//e square matrix
template <class T>
class sqmatrix: public recmatrix<T> {
public:
size_t size;
//e default constructor
sqmatrix(){}
//e copy constructor: makes a managed copy
sqmatrix(const sqmatrix &other):size(0){
*this=other;
}
sqmatrix &operator=(const sqmatrix &other){
if(this!=&other){
*((recmatrix<T> *)this)=*((recmatrix<T> *)&other);
size=other.size;
}
return *this;
}
virtual size_t get_datasize(size_t n) const{
return n*n;
}
virtual int init(size_t n, int smanaged=-1){
size=n;
return recmatrix<T>::init(n,n,smanaged);
int managed=recmatrix<T>::parr.managed();
}
sqmatrix(size_t n):size(0){
init(n,1);
}
//e initializes by unmanaged pointer
sqmatrix(size_t n, T *ptr):size(n){
init(n);
}
//e attaches to new pointer and sets unmanaged size
void AttachTo(size_t n, T *ptr){
init(0);
size=n;
recmatrix<T>::parr.reset(ptr,0);
}
};
# if 0
//e square matrix
template <class T>
class sqmatrix{
mngptr<T> parr;
public:
class iterator{
friend class sqmatrix<T>;
T *ptr;
size_t incr;
iterator(const sqmatrix<T> *parent,size_t first_,size_t second_, bool inc_first=false){
ptr=parent->arr+parent->index(first_,second_);
incr=inc_first ? parent->size : 1 ;
};
iterator(T *ptr_,size_t incr_):ptr(ptr_),incr(incr_){}
public:
iterator(const iterator &other):ptr(other.ptr),incr(other.incr){
}
iterator():ptr(NULL),incr(0){}
iterator &operator++(){ // prefix
ptr+=incr;
return *this;
}
iterator operator++(int){ // postfix
iterator tmp=*this;
++*this;
return tmp;
}
iterator operator+(int delta) const {
return iterator(ptr+delta*incr,incr);
}
bool operator!=(const iterator &other) const {
if(ptr!=other.ptr)return true;
else return false;
}
T &operator*() const {
return *ptr;
}
};
T *arr;
size_t size;
//e default constructor
sqmatrix(): parr(NULL,1) {
size=0;
arr=NULL;
}
//e copy constructor: makes a managed copy
sqmatrix(const sqmatrix &other):size(0),arr(NULL){
*this=other;
}
sqmatrix &operator=(const sqmatrix &other){
if(this!=&other){
if(other.size<=size)
init(other.size,-1); // keeping old array
else
init(other.size,1);
size_t n=get_datasize(size);
for(size_t i=0;i<n;i++)
arr[i]=other.arr[i];
}
return *this;
}
virtual size_t get_datasize(size_t n) const{
return n*n;
}
size_t index(size_t i, size_t j) const {
return size*i+j;
}
T &operator()(size_t i,size_t j){
return arr[index(i,j)];
}
T operator()(size_t i,size_t j) const {
return arr[index(i,j)];
}
void set(long i,long j,const T& val){
(*this)(i,j)=val;
}
virtual int init(size_t n, int smanaged=-1){
int managed=parr.managed();
if(managed && size!=n){
parr.reset(NULL,0);
}
if(smanaged>=0){ // for changing the managed flag?
parr.reset(parr.ptr(),smanaged ? smanaged|0x8 : 0 );
managed=smanaged;
}
if(size==n) // no need to allocate
return 1;
size=n;
if(managed){
if(size>0)
parr.reset(new T[get_datasize(size)],managed|0x8);
arr=parr.ptr();
}
return 1;
}
sqmatrix(size_t n):size(0){
init(n,1);
}
//e initializes by unmanaged pointer
sqmatrix(size_t n, T *ptr):parr(ptr,0),size(n){
init(n);
}
//e attaches to new pointer and sets unmanaged size
void AttachTo(size_t n, T *ptr){
init(0);
size=n;
parr.reset(ptr,0);
}
void Set(const T &val){
size_t i, n=get_datasize(size);
for(i=0;i<n;i++)arr[i]=val;
}
void SetDiag(const T &val){
size_t i;
for(i=0;i<size;i++){
(*this)(i,i)=val;
}
}
/// returns iterator with fixed first index to iterate through matrix line elements
iterator fix_first(size_t first, size_t second) const {
return iterator(this,first,second,false);
}
/// returns iterator with fixed second index to iterate through matrix column elements
iterator fix_second(size_t first, size_t second) const {
return iterator(this,first,second, true);
}
};
# endif
//e prints the matrix into a file
template< class matrix_t>
int fileout(FILE *f, const matrix_t &matr, const char *elm_fmt, const char *elm_sep=" ", const char *line_sep="\n"){
size_t i, j;
int res=0;
for(i=0;i<matr.size;i++){
for(j=0;j<matr.size;j++){
res+=fprintf(f,elm_fmt,matr(i,j));
fprintf(f,elm_sep);
}
fprintf(f,line_sep);
}
return res;
}
//e symmetric matrix
template <class T>
class smatrix: public sqmatrix<T>{
typedef sqmatrix<T> base_t;
public:
virtual size_t get_datasize(size_t n) const{
return n*(n+1)/2;
}
size_t index(size_t i, size_t j) const {
if(i>=j)
return (2*base_t::size-j-1)*j/2+i;
else
return (2*base_t::size-i-1)*i/2+j;
}
T &operator()(size_t i,size_t j){
return base_t::arr[index(i,j)];
}
T operator()(size_t i,size_t j) const {
return base_t::arr[index(i,j)];
}
void set(long i,long j,const T& val){
(*this)(i,j)=val;
}
void SetDiag(const T &val){
size_t i;
for(i=0;i<base_t::size;i++){
(*this)(i,i)=val;
}
}
smatrix(){}
//e copy constructor: makes a managed copy
smatrix(const smatrix &other):sqmatrix<T>(other){}
smatrix &operator=(const smatrix &other){
return (smatrix&)( *(sqmatrix<T> *)this = (sqmatrix<T> &)other );
}
smatrix(size_t n):sqmatrix<T>(n){}
//e initializes by unmanaged pointer
smatrix(size_t n, T *ptr):sqmatrix<T>(n,ptr){}
};
//e Hermitian matrix
template<class T>
class hmatrix : public smatrix<T>
{
public:
using smatrix<T>::arr;
using smatrix<T>::size;
hmatrix() : smatrix<T>() {}
hmatrix(const smatrix<T> &other) : smatrix<T>(other) {}
//e copy constructor: makes a managed copy
hmatrix(const hmatrix &other): smatrix<T>(other){}
hmatrix &operator=(const hmatrix &other) {
return (hmatrix&)( *(smatrix<T>*)this = (smatrix<T>&)other );
}
hmatrix(size_t n) : smatrix<T>(n) {}
hmatrix(size_t n, T *ptr) : smatrix<T>(n, ptr) {}
T operator()(size_t i, size_t j) const {
if(i<=j) return arr[(2*size-i-1)*i/2+j];
else return conj( arr[(2*size-j-1)*j/2+i] );
}
void set(long i,long j,const T& val){
if(i<=j) arr[(2*size-i-1)*i/2+j] = val;
else arr[(2*size-j-1)*j/2+i] = conj(val);
}
};
//e Basic pair hash class
template <class T>
class PairHash{
public:
//e find the value with indexes i, j
//e @return 0 if not found, 1 otherwise
//e if retval is not NULL, puts the found value there
virtual int Find(long i, long j, T *retval=NULL)=0;
virtual int Find(long i, long j, T **retval=NULL)=0;
virtual int Del(long i, long j)=0;
virtual int Put(long i, long j, const T *value)=0;
virtual int Put(long i, long j, const T& value)=0;
virtual int Clear()=0;
virtual ~PairHash(){}
};
//e Hash with symmetric matrix
template <class T>
class PairHashM: public PairHash<T>{
smatrix<long> indm;
T *arr;
int as;
public:
PairHashM(long n, int antisymmetric =0):indm(n),as(antisymmetric){
indm.Set(-1);
arr= new T[n*(n+1)/2];
}
int Find(long i, long j, T *retval=NULL){
long ind=indm(i,j);
if(ind>=0){
if(retval){
if(as && i<j)*retval=-arr[ind];
else *retval=arr[ind];
}
return 1;
}
return 0;
}
int Find(long i, long j, T **retval){
long ind=indm(i,j);
if(ind>=0){
*retval=&arr[ind];
if(as && i<j)return -1;
return 1;
}
return 0;
}
int Del(long i, long j){
indm(i,j)=-1;
return 1;
}
int Put(long i, long j, const T *value){
long ind=indm.index(i,j);
indm.arr[ind]=ind;
arr[ind]=*value;
if(as && i<j)arr[ind]=-arr[ind];
return 1;
}
int Put(long i, long j, const T& value){
long ind=indm.index(i,j);
indm.arr[ind]=ind;
arr[ind]=value;
if(as && i<j)arr[ind]=-arr[ind];
return 1;
}
int Clear(){
indm.Set(-1);
return 1;
}
virtual ~PairHashM(){
delete [] arr;
}
};
# endif
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