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jiri
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25
diis.h
25
diis.h
@ -9,7 +9,9 @@
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#include "la_traits.h"
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#include "auxstorage.h"
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// T is some solution vector in form of NRVec, NRMat, or NRSMat over double or complex<double> fields
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// Typically, T is some solution vector in form of NRVec, NRMat, or NRSMat over double or complex<double> fields
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// actually it can be anything what has operator=(), dot() , axpy(), norm() and copyonwrite(), and LA_traits<T>::normtype and elementtype
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// and get() and put() if external storage is requested
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template<typename T>
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class DIIS
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@ -23,7 +25,9 @@ class DIIS
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AuxStorage<Te> *st;
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T *stor;
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public:
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DIIS() {dim=0;}; //for array of diis
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DIIS(const int n, const bool core=1);
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void setup(const int n, const bool core=1);
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~DIIS();
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typename LA_traits<T>::normtype extrapolate(T &vec); //vec is input/output; returns square residual norm
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};
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@ -35,9 +39,21 @@ st=incore?NULL: new AuxStorage<Te>;
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stor= incore? new T[dim] : NULL;
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bmat= (Te)0; for(int i=1; i<n; ++i) bmat(0,i) = (Te)-1;
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aktdim=cyclicshift=0;
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}
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template<typename T>
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void DIIS<T>::setup(const int n, const bool core)
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{
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dim=n;
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incore=core;
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bmat.resize(n);
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st=incore?NULL: new AuxStorage<Te>;
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stor= incore? new T[dim] : NULL;
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bmat= (Te)0; for(int i=1; i<n; ++i) bmat(0,i) = (Te)-1;
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aktdim=cyclicshift=0;
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}
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template<typename T>
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DIIS<T>::~DIIS()
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{
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@ -49,6 +65,7 @@ if(stor) delete[] stor;
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template<typename T>
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typename LA_traits<T>::normtype DIIS<T>::extrapolate(T &vec)
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{
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if(!dim) laerror("attempt to extrapolate from uninitialized DIIS");
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//if dim exceeded, shift
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if(aktdim==dim)
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{
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@ -68,12 +85,12 @@ if(aktdim==1) return (typename LA_traits<T>::normtype)1000000000;
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//calculate difference;
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vec.copyonwrite();
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if(incore) vec -= stor[(aktdim-2+cyclicshift)%dim];
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if(incore) vec.axpy((Te)-1,stor[(aktdim-2+cyclicshift)%dim]);
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else
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{
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T tmp=vec;
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st->get(tmp,(aktdim-2+cyclicshift)%dim);
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vec -= tmp;
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vec.axpy((Te)-1,tmp);
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}
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//calculate overlaps of differences (if storage is cheap, they could rather be stored than recomputed)
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12
fourindex.h
12
fourindex.h
@ -600,8 +600,17 @@ istream& operator>>(istream &s, fourindex<I,T> &x)
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//note - loops for the twoelectronrealmullikan integral to be unique and in canonical order
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// i=1..n, j=1..i, k=1..i, l=1..(i==k?j:k)
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//general template declaration
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template<fourindexsymtype S, class T, class DUMMY> class fourindex_dense;
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//traits class
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template<fourindexsymtype S, class T, class DUMMY>
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struct LA_traits<fourindex_dense<S,T,DUMMY> > {
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typedef T elementtype;
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typedef typename LA_traits<T>::normtype normtype;
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};
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//make it as a derived class in order to be able to use it in a base class context - "supermatrix" operations
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template<class T, class I>
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class fourindex_dense<twoelectronrealmullikan,T,I> : public NRSMat<T> {
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@ -768,7 +777,4 @@ if(a<b) {minus++; unsigned int t=a; a=b; b=t;}
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#endif /*_fourindex_included*/
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38
la_traits.h
38
la_traits.h
@ -25,7 +25,9 @@ extern "C" {
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//forward declarations
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template<typename C> class NRVec;
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template<typename C> class NRMat;
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template<typename C> class NRMat_from1;
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template<typename C> class NRSMat;
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template<typename C> class NRSMat_from1;
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template<typename C> class SparseMat;
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//for general sortable classes
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@ -174,30 +176,34 @@ static void clear(C *dest, unsigned int n) {for(unsigned int i=0; i<n; ++i) dest
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//non-scalar types defined in this library
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generate_traits(NRMat)
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generate_traits(NRMat_from1)
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generate_traits(NRVec)
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generate_traits(SparseMat)
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#undef generate_traits
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//smat
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template<typename C>
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struct LA_traits_aux<NRSMat<C>, scalar_false> {
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typedef C elementtype;
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typedef NRMat<C> producttype;
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typedef typename LA_traits<C>::normtype normtype;
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static bool gencmp(const C *x, const C *y, int n) {for(int i=0; i<n; ++i) if(x[i]!=y[i]) return true; return false;}
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static inline bool bigger(const C &x, const C &y) {return x>y;}
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static inline bool smaller(const C &x, const C &y) {return x<y;}
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static inline normtype norm (const NRSMat<C> &x) {return x.norm();}
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static inline void axpy (NRSMat<C>&s, const NRSMat<C> &x, const C c) {s.axpy(c,x);}
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static void put(int fd, const C &x, bool dimensions=1, bool transp=0) {x.put(fd,dimensions);}
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static void get(int fd, C &x, bool dimensions=1, bool transp=0) {x.get(fd,dimensions);}
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static void multiput(unsigned int n,int fd, const C *x, bool dimensions=1) {for(unsigned int i=0; i<n; ++i) x[i].put(fd,dimensions);}
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static void multiget(unsigned int n,int fd, C *x, bool dimensions=1) {for(unsigned int i=0; i<n; ++i) x[i].get(fd,dimensions);}
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static void copy(C *dest, C *src, unsigned int n) {for(unsigned int i=0; i<n; ++i) dest[i]=src[i];}
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static void clear(C *dest, unsigned int n) {for(unsigned int i=0; i<n; ++i) dest[i].clear();}
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#define generate_traits_smat(X) \
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template<typename C> \
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struct LA_traits_aux<X<C>, scalar_false> { \
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typedef C elementtype; \
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typedef NRMat<C> producttype; \
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typedef typename LA_traits<C>::normtype normtype; \
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static bool gencmp(const C *x, const C *y, int n) {for(int i=0; i<n; ++i) if(x[i]!=y[i]) return true; return false;} \
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static inline bool bigger(const C &x, const C &y) {return x>y;} \
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static inline bool smaller(const C &x, const C &y) {return x<y;} \
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static inline normtype norm (const X<C> &x) {return x.norm();} \
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static inline void axpy (X<C>&s, const X<C> &x, const C c) {s.axpy(c,x);} \
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static void put(int fd, const C &x, bool dimensions=1, bool transp=0) {x.put(fd,dimensions);} \
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static void get(int fd, C &x, bool dimensions=1, bool transp=0) {x.get(fd,dimensions);} \
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static void multiput(unsigned int n,int fd, const C *x, bool dimensions=1) {for(unsigned int i=0; i<n; ++i) x[i].put(fd,dimensions);} \
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static void multiget(unsigned int n,int fd, C *x, bool dimensions=1) {for(unsigned int i=0; i<n; ++i) x[i].get(fd,dimensions);} \
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static void copy(C *dest, C *src, unsigned int n) {for(unsigned int i=0; i<n; ++i) dest[i]=src[i];} \
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static void clear(C *dest, unsigned int n) {for(unsigned int i=0; i<n; ++i) dest[i].clear();} \
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};
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generate_traits_smat(NRSMat)
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generate_traits_smat(NRSMat_from1)
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//the final traits class
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template<typename C>
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