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jiri
2019-11-12 23:52:44 +00:00
parent f8ac9262c7
commit 40469916fa
4 changed files with 143 additions and 20 deletions
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99
fourindex.h
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@@ -1,6 +1,6 @@
/*
LA: linear algebra C++ interface library
Copyright (C) 2008 Jiri Pittner <jiri.pittner@jh-inst.cas.cz> or <jiri@pittnerovi.com>
Copyright (C) 2008-2019 Jiri Pittner <jiri.pittner@jh-inst.cas.cz> or <jiri@pittnerovi.com>
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
@@ -19,6 +19,7 @@
#ifndef _fourindex_included
#define _fourindex_included
#include <iostream>
#include <stdio.h>
#include <string.h>
#include <sys/types.h>
#include <sys/vfs.h>
@@ -108,7 +109,7 @@ __attribute__((packed))
typedef enum {
undefined_symmetry=-1,
nosymmetry=0,
twoelectronrealmullikan=1,
twoelectronrealmullikan=1, twoelectronrealmullikanAA=1,
twoelectronrealdirac=2,
T2ijab_aces=3,
trdm2AA=3,
@@ -147,6 +148,13 @@ void symmetry_faktor(const fourindexsymtype symmetry,const union packed_index<I>
{
switch(symmetry)
{
case twoelectronrealmullikanreducedsymAA:
if(index.indiv.i==index.indiv.j && index.indiv.k==index.indiv.l) elem*=.5;
if(index.indiv.i==index.indiv.k && index.indiv.j==index.indiv.l) elem*=.5;
break;
case twoelectronrealmullikanreducedsymAB:
if(index.indiv.i==index.indiv.j && index.indiv.k==index.indiv.l) elem*=.5;
break;
case antisymtwoelectronrealdirac:
case antisymtwoelectronrealdiracAB:
laerror("not implemented");
@@ -165,7 +173,7 @@ switch(symmetry)
case T2ijab_aces: break; //result will automatically vanish due to generated antisymmetry; i!=a from principle
case T2IjAb_aces: break; //no actual symmetry
case nosymmetry: break;
default: laerror("illegal symmetry");
default: laerror("illegal symmetry or symmetry-redundant scaling factor not implemented");
}
}
@@ -177,6 +185,8 @@ protected:
I nn;
int *count;
matel4<I,T> *list;
I terminator;
bool doscaling;
private:
void deletelist();
void copylist(const matel4<I,T> *l);
@@ -198,10 +208,14 @@ public:
const matel4<I,T> * operator->() const {return p;}
const matel4<I,T> & operator*() const {return *p;}
};
void setterminator(const I terminator0) {terminator=terminator0;}
I getterminator() const {return terminator;}
void setscaling(const bool doscaling0) {doscaling=doscaling0;}
iterator begin() const {return list;}
iterator end() const {return NULL;}
//permiterator ... iterates also over all permutations, with a possibly scaled matrix element or skips permutations yielding equivalent result
//permiterator ... iterates also over all permutations, with a possibly scaled matrix element for redundant results of the permutations
//it is assumed the original fourindex is the symmetry-reduced petite list, then the results of piterator contributions can be accumulated
//has to take into account the symmetry type of the fourindex
class piterator {
private:
@@ -209,6 +223,7 @@ public:
matel4<I,T> *p;
matel4<I,T> my;
int permindex;
bool doscaling;
void setup(void) //make a copy of *p to my with scaled element and anti/permuted indices
{
if(symmetry==undefined_symmetry) laerror("fourindex symmetry has not been set");
@@ -218,17 +233,17 @@ public:
my.elem = p->elem * fourindex_permutations[symmetry][permindex][4];
//now treat the redundancy due to possibly equal indices by a scaling factor
//if the processing of individual term becomes very costly, an alternative would be to screen permutations yielding identical result
symmetry_faktor(symmetry, p->index, my.elem);
if(doscaling) symmetry_faktor(symmetry, p->index, my.elem);
};
public:
piterator() {};
piterator(matel4<I,T> *pp): symmetry(nosymmetry),p(pp),permindex(0){};
piterator(matel4<I,T> *pp): symmetry(nosymmetry),p(pp),permindex(0),doscaling(true){};
~piterator() {};
piterator(const fourindex &x): symmetry(x.symmetry),p(x.list),permindex(0) {setup();};
piterator(const fourindex &x): symmetry(x.symmetry),p(x.list),permindex(0),doscaling(x.doscaling) {setup();};
piterator& operator++() {if(++permindex>=fourindex_permnumbers[symmetry]) {permindex=0; p=p->next;} setup(); return *this;}
const matel4<I,T> & operator*() const {return my;}
const matel4<I,T> * operator->() const {return &my;}
piterator operator++(int) {laerror("postincrement not possible on permute-iterator");}
piterator operator++(int) {laerror("postincrement not possible on permute-iterator"); return *this;}
bool operator!=(const piterator &rhs) const {return p!=rhs.p;} //should only be used for comparison with pend()
bool end(void) {return !p;}
bool notend(void) {return p;}
@@ -237,8 +252,8 @@ public:
piterator pend() const {return piterator(NULL);}//inefficient, use end() or notend() instead
//constructors etc.
inline fourindex() :symmetry(undefined_symmetry),nn(0),count(NULL),list(NULL) {};
inline fourindex(const I n) :symmetry(undefined_symmetry),nn(n),count(new int(1)),list(NULL) {};
inline fourindex() :symmetry(undefined_symmetry),nn(0),count(NULL),list(NULL),terminator(-1),doscaling(true) {};
inline fourindex(const I n, const fourindexsymtype symmetry0=undefined_symmetry, const I terminator0= -1, const bool doscaling0=true) :nn(n),count(new int(1)),list(NULL),symmetry(symmetry0),terminator(terminator0),doscaling(doscaling0) {};
fourindex(const fourindex &rhs); //copy constructor
inline int getcount() const {return count?*count:0;}
fourindex & operator=(const fourindex &rhs);
@@ -267,6 +282,8 @@ public:
{matel4<I,T> *ltmp= new matel4<I,T>; ltmp->next=list; list=ltmp; memcpy(&list->index.packed, &rhs.index, sizeof(union packed_index<I>)); list->elem=rhs.elem;}
unsigned long put(int fd,bool withattr=true) const;
unsigned long get(int fd,bool withattr=true);
void fscanf(FILE *f); //C-style formatted IO
void fprintf(FILE *f, char *format) const;
};
@@ -292,6 +309,8 @@ protected:
unsigned int nread;
fourindexsymtype symmetry;
I nn;
bool doscaling;
I terminator;
//methods
void tryread() const
@@ -315,8 +334,11 @@ protected:
public:
void setterminator(const I terminator0) {terminator=terminator0;}
I getterminator() const {return terminator;}
void setscaling(const bool doscaling0) {doscaling=doscaling0;}
void resize(I n) {nn=n;}
fourindex_ext(const int file, const fourindexsymtype s=undefined_symmetry, const I n=0, const unsigned int b=1024) :current(NULL),fd(file),nread(0),symmetry(s),nn(n)
fourindex_ext(const int file, const fourindexsymtype s=undefined_symmetry, const I n=0, const unsigned int b=1024, const I terminator0= -1, const bool doscaling0= true) :current(NULL),fd(file),nread(0),symmetry(s),nn(n)
{
struct statfs sfs;
struct stat64 sf;
@@ -334,6 +356,8 @@ public:
buffer = (matel4stored<I,T> *) buf;
mlock(buf,bufsize); //ignore error when not root, hope we will not be paged out anyway
bufsize /= sizeof(matel4stored<I,T>);
terminator=terminator0;
doscaling=doscaling0;
}
~fourindex_ext() {if(buffer0) delete[] buffer0;}
void setsymmetry(fourindexsymtype s) {symmetry=s;};
@@ -384,7 +408,7 @@ public:
~iterator() {};
bool operator!=(const iterator &rhs) const {return base!=rhs.base;} //should only be used for comparison with end()
iterator &operator++() {if(base) base->next(); if(base->eof()) base=NULL; return *this;}
iterator operator++(int) {laerror("postincrement not possible");}
iterator operator++(int) {laerror("postincrement not possible"); return *this;}
const matel4stored<I,T> * operator->() const {return base->current;}
const matel4stored<I,T> & operator*() const {return *base->current;}
bool notNULL() const {return base;}
@@ -411,7 +435,7 @@ public:
my.elem = it->elem * fourindex_permutations[base->symmetry][permindex][4];
//redundancy due to possibly equal indices
//if the processing of individual term becomes very costly, an alternative would be to screen permutations yielding identical result
symmetry_faktor(base->symmetry, it->index, my.elem);
if(base->doscaling) symmetry_faktor(base->symmetry, it->index, my.elem);
};
public:
piterator() {};
@@ -420,7 +444,7 @@ public:
~piterator() {};
bool operator!=(const piterator &rhs) const {return base!=rhs.base;} //should only be used for comparison with end()
piterator &operator++() {if(++permindex>=fourindex_permnumbers[base->symmetry]) {permindex=0; ++it;} if(it.notNULL()) setup(); else base=NULL; return *this;}
piterator operator++(int) {laerror("postincrement not possible");}
piterator operator++(int) {laerror("postincrement not possible"); return *this;}
const matel4<I,T> * operator->() const {return &my;}
const matel4<I,T> & operator*() const {return my;}
bool end(void) {return !base;}
@@ -504,6 +528,8 @@ if(! &rhs) laerror("fourindex copy constructor with NULL argument");
if(rhs.list&&!rhs.count) laerror("some inconsistency in fourindex contructors or assignments");
list=rhs.list;
if(list) {count=rhs.count; (*count)++;} else count=new int(1); //make the matrix defined, but empty and not shared
terminator=rhs.terminator;
doscaling=rhs.doscaling;
}
@@ -518,6 +544,8 @@ fourindex<I,T> & fourindex<I,T>::operator=(const fourindex<I,T> &rhs)
if(--(*count) ==0) {deletelist(); delete count;} // old stuff obsolete
list=rhs.list;
nn=rhs.nn;
terminator=rhs.terminator;
doscaling=rhs.doscaling;
if(list) count=rhs.count; else count= new int(0); //make the matrix defined, but empty and not shared, count will be incremented below
if(count) (*count)++;
}
@@ -622,6 +650,7 @@ while(l)
return n;
}
template <class I, class T>
std::ostream& operator<<(std::ostream &s, const fourindex_ext<I,T> &x)
{
@@ -634,7 +663,7 @@ std::ostream& operator<<(std::ostream &s, const fourindex_ext<I,T> &x)
s << (typename LA_traits_io<I>::IOtype)it->index.indiv.i << ' ' << (typename LA_traits_io<I>::IOtype)it->index.indiv.j<< ' ' <<(typename LA_traits_io<I>::IOtype)it->index.indiv.k << ' ' << (typename LA_traits_io<I>::IOtype)it->index.indiv.l << ' ' << (typename LA_traits_io<T>::IOtype) it->elem << '\n';
++it;
}
s << "-1 -1 -1 -1 0.\n";
s << (typename LA_traits_io<I>::IOtype) x.getterminator() << ' ' << (typename LA_traits_io<I>::IOtype)x.getterminator() << ' ' <<(typename LA_traits_io<I>::IOtype)x.getterminator() << ' ' << (typename LA_traits_io<I>::IOtype)x.getterminator() << ' ' << (typename LA_traits_io<T>::IOtype) 0 << '\n';
return s;
}
@@ -652,7 +681,7 @@ std::ostream& operator<<(std::ostream &s, const fourindex<I,T> &x)
s << (typename LA_traits_io<I>::IOtype)it->index.indiv.i << ' ' << (typename LA_traits_io<I>::IOtype)it->index.indiv.j<< ' ' <<(typename LA_traits_io<I>::IOtype)it->index.indiv.k << ' ' << (typename LA_traits_io<I>::IOtype)it->index.indiv.l << ' ' << (typename LA_traits_io<T>::IOtype) it->elem << '\n';
++it;
}
s << "-1 -1 -1 -1 0.\n";
s << (typename LA_traits_io<I>::IOtype)x.getterminator() << ' ' << (typename LA_traits_io<I>::IOtype)x.getterminator() << ' ' <<(typename LA_traits_io<I>::IOtype)x.getterminator() << ' ' << (typename LA_traits_io<I>::IOtype)x.getterminator() << ' ' << (typename LA_traits_io<T>::IOtype) 0 << '\n';
return s;
}
@@ -665,7 +694,7 @@ std::istream& operator>>(std::istream &s, fourindex<I,T> &x)
s >> n ;
x.resize(n);
s >> i >> j >>k >>l;
while(i!= (typename LA_traits_io<I>::IOtype)-1 && j!= (typename LA_traits_io<I>::IOtype)-1 && k != (typename LA_traits_io<I>::IOtype)-1 && l!= (typename LA_traits_io<I>::IOtype)-1)
while(i!= (typename LA_traits_io<I>::IOtype)x.getterminator() && j!= (typename LA_traits_io<I>::IOtype)x.getterminator() && k != (typename LA_traits_io<I>::IOtype)x.getterminator() && l!= (typename LA_traits_io<I>::IOtype)x.getterminator())
{
s>>elem;
x.add((I)i,(I)j,(I)k,(I)l,(T)elem);
@@ -684,7 +713,7 @@ std::istream& operator>>(std::istream &s, fourindex_ext<I,T> &x)
typename LA_traits_io<T>::IOtype elem;
s >> i >> j >>k >>l;
while(i!= (typename LA_traits_io<I>::IOtype)-1 && j!= (typename LA_traits_io<I>::IOtype)-1 && k != (typename LA_traits_io<I>::IOtype)-1 && l!= (typename LA_traits_io<I>::IOtype)-1)
while(i!= (typename LA_traits_io<I>::IOtype)x.getterminator() && j!= (typename LA_traits_io<I>::IOtype)x.getterminator() && k != (typename LA_traits_io<I>::IOtype)x.getterminator() && l!= (typename LA_traits_io<I>::IOtype)x.getterminator())
{
s>>elem;
x.put((I)i,(I)j,(I)k,(I)l,(T)elem);
@@ -919,6 +948,40 @@ int J = SMat_index_1(k,l);
return NRSMat<T>::v[SMat_index(I,J)];
}
template<class T, class I>
class fourindex_dense<nosymmetry,T,I> : public NRMat<T> {
protected:
unsigned int nn;
friend class explicit_t2;
public:
fourindex_dense(): NRMat<T>() {nn=0;};
void resize(const int nnn) {nn=nnn; (*this).NRMat<T>::resize(nn*nn,nn*nn);};
explicit fourindex_dense(const int nnn): NRMat<T>(nnn*nnn,nnn*nnn) {nn=nnn;};
inline T& operator() (unsigned int i, unsigned int j, unsigned int a, unsigned int b)
{
#ifdef DEBUG
if(i<1||i>nn ||j<1||j>nn|| a<1||a>nn||b<1||b>nn) laerror("nosymmetry fourindex out of range");
if (!NRMat<T>::v) laerror("access to unallocated fourindex_dense");
#endif
return (*this).NRMat<T>::operator() ((j-1)*nn+i-1,(b-1)*nn+a-1);
}
inline const T& operator() (unsigned int i, unsigned int j, unsigned int a, unsigned int b) const
{
#ifdef DEBUG
if(i<1||i>nn ||j<1||j>nn|| a<1||a>nn||b<1||b>nn) laerror("nosymmetry fourindex out of range");
if (!NRMat<T>::v) laerror("access to unallocated fourindex_dense");
#endif
return (*this).NRMat<T>::operator() ((j-1)*nn+i-1,(b-1)*nn+a-1);
}
void print(std::ostream &out) const
{
unsigned int i,j,a,b;
for(i=1; i<=nn; ++i) for(j=1; j<=nn; ++j) for(a=1; a<=nn; ++a) for(b=1; b<=nn; ++b) out << i<<" "<<j<<" "<<a<<" "<<b<<" "<<(*this)(i,j,a,b)<<std::endl;
}
};
//access to spin-blocks of T2 amplitudes in aces storage order
//both occupied and virtual indices start from 1