38#if !defined(SLR_HEADER)
50template<
bool MultByS,
bool SwapXY>
107 void print(
const char *comment = NULL) {
108 if(comment) puts(comment);
109 for(
int i=0; i<
nvar*2; i++) printf(
"%15.10f\n", (
double)
v[i]);
116 for(
int i=0; i<2*
nvar; i++)
v[i] = scalar;
121 if(
this == &b)
return *
this;
127 memcpy(
v, b.
v, 2*
nvar*
sizeof(
v[0]));
134 if (&proxy.
vec ==
this)
135 throw "VarVector self-assignment not-implemented";
142 for(
int i=0; i<2*
nvar; i++)
149 if (&proxy.
vec ==
this)
150 throw "VarVector self-assignment not-implemented";
156 for(
int i=0; i<
nvar; i++) {
165 void load(
const char* tmpdir);
167 void save(
const char* tmpdir);
169 void release(
const char* tmpdir);
E2Evaluator interface provides a way to perform a linear transformation of supplied transition densit...
Definition slr.h:181
virtual bool transform(const ergo_real *dmat, ergo_real *fmat)=0
virtual ~E2Evaluator()
Definition slr.h:184
Iterative Eigenvalue solver, extending the generic LRSolver.
Definition slr.h:367
virtual int getInitialGuess(VarVectorCollection &vecs)
generate the starting guess for the HOMO-LUMO excitation by placing one in th the right position.
Definition slr.cc:1192
void computeMoments(OneElOperator &dipx, OneElOperator &dipy, OneElOperator &dipz)
Definition slr.cc:1226
ergo_real getTransitionMoment2(int i) const
Definition slr.h:400
ergo_real * ritzVals
recent ritz values in the subspace.
Definition slr.h:368
virtual bool getResidual(VarVectorCollection &residualv)
get residual of the eigenvalue problem.
Definition slr.cc:1058
ergo_real * last_ev
most recent eigenvectors in the reduced space
Definition slr.h:372
virtual void increaseSubspaceLimit(int newSize)
expands above the default limit
Definition slr.cc:1173
ergo_real getFreq(int i) const
Definition slr.h:396
int nConverged
number of already converged eigenvalues
Definition slr.h:371
virtual ergo_real getPreconditionerShift(int i) const
returns the preconditioning shift.
Definition slr.h:388
ergo_real * transMoms2
most recent SQUARED transition moments.
Definition slr.h:369
EigenSolver(int nbast, int nocc, const ergo_real *fock_matrix, const ergo_real *overlap, int n)
Definition slr.h:374
int nStates
number of excited states to compute
Definition slr.h:370
virtual ~EigenSolver()
Definition slr.h:383
Linear Response iterative solver using a variant of the Davidson method.
Definition slr.h:247
VarVectorCollection Avects
vects and Avects members store the trial vectors and their transformed versions.
Definition slr.h:325
VarVector e2diag
approximation to the diagonal of E2 operator
Definition slr.h:286
static const int MVEC
default limit for subspace size
Definition slr.h:285
ergo_real * cmo
the MO coefficients.
Definition slr.h:328
VarVectorCollection vects
base vectors
Definition slr.h:317
virtual int getInitialGuess(VarVectorCollection &vecs)=0
Computes the initial vector the subspace is to be seeded with.
bool lintrans(E2Evaluator &e2, const VarVector &v, VarVector &Av) const
performs the linear transformation of the vector with E[2] operator.
Definition slr.cc:707
void getAvMinusFreqSv(ergo_real f, ergo_real *weights, VarVector &r)
Computes a vector built of base vectors with specified vectors.
Definition slr.cc:852
virtual bool getResidual(VarVectorCollection &residualv)=0
Computes the residual vector.
int nbast
number of basis functions
Definition slr.h:315
ergo_real * fdiag
the eigenvalues of the Fock matrix.
Definition slr.h:326
SmallMatrix eSub
E[2] matrix projected onto subspace.
Definition slr.h:288
void operToVec(OneElOperator &oper, VarVector &res) const
Transform square operator to the vector form.
Definition slr.cc:902
void mo2ao(int nbast, const ergo_real *mo, ergo_real *ao) const
Definition slr.cc:604
virtual void increaseSubspaceLimit(int newSize)
expands above the default limit
Definition slr.cc:735
int maxSubspaceSize
current subspace size limit.
Definition slr.h:283
virtual ~LRSolver()
Definition slr.h:253
ergo_real setE2diag(int nbast, int nocc, const ergo_real *fock_matrix, const ergo_real *s)
setE2diag is called by the constructor to fill in the approximation of the E[2] operator diagonal.
Definition slr.cc:804
ergo_real convThreshold
iterative method convergence threshold
Definition slr.h:282
bool solve(E2Evaluator &e, bool diskMode=false)
Solves the problem defined by the subclass.
Definition slr.cc:753
int nocc
number of occupied orbitals
Definition slr.h:316
void buildVector(const ergo_real *w, VarVector &full)
Build full fector from the reduced form.
Definition slr.cc:889
int subspaceSize
current subspace size
Definition slr.h:287
void projectOnSubspace(const VarVector &full, ergo_real *w)
Projects vector.
Definition slr.cc:876
ergo_real * xSub
solution vector projected onto subspace
Definition slr.h:290
virtual void addToSpace(VarVectorCollection &vecs, E2Evaluator &e2)
extends the subspace with v and its transformed vector Av.
Definition slr.cc:641
virtual ergo_real getPreconditionerShift(int i) const =0
returns the preconditioning shift.
void ao2mo(int nbast, const ergo_real *ao, ergo_real *mo) const
computes mo := cmo'*ao*cmo
Definition slr.cc:615
void computeExactE2Diag(E2Evaluator &e2)
Definition slr.cc:788
SmallMatrix sSub
S[2] matrix projected onto subspace.
Definition slr.h:289
void load_F_MO(ergo_real *fmat) const
Definition slr.cc:625
Abstract interface to a one electron operator.
Definition slr.h:216
virtual ~OneElOperator()
Definition slr.h:219
virtual void getOper(ergo_real *result)=0
Iterative Set Of Linear Equations solver, extending the generic LRSolver.
Definition slr.h:337
VarVector rhs
RHS of the SOE.
Definition slr.h:339
virtual bool getResidual(VarVectorCollection &residualv)
get the residual of the set of linear equations.
Definition slr.cc:967
SetOfEqSolver(int nbast, int nocc, const ergo_real *fock_matrix, const ergo_real *s, ergo_real freq)
Creates the set-of-equations solver.
Definition slr.h:343
virtual void increaseSubspaceLimit(int newSize)
expands above the default limit
Definition slr.cc:996
virtual int getInitialGuess(VarVectorCollection &vecs)
returns the initial guess for the linear set of equations.
Definition slr.cc:926
ergo_real frequency
frequency for which the SOE is to be solved.
Definition slr.h:338
virtual void addToSpace(VarVectorCollection &vecs, E2Evaluator &e2)
extends the subspace with v and its transformed vector Av.
Definition slr.cc:1022
void setRHS(OneElOperator &op)
initializes the rhs field
Definition slr.cc:1008
virtual ~SetOfEqSolver()
Definition slr.h:350
virtual ergo_real getPreconditionerShift(int) const
returns the preconditioning shift.
Definition slr.h:351
ergo_real getPolarisability(OneElOperator &oper)
computes polarizability by contracting the response vector with specified operator
Definition slr.cc:1039
ergo_real * rhsSub
RHS vector projected onto subspace.
Definition slr.h:358
ergo_real multiplyXtimesVec(const VarVector &rhs)
multiplies current solution by some vector.
Definition slr.cc:950
ergo_real xTimesRHS
Definition slr.h:361
a class implementing dynamic resized two dimensional arrays.
Definition slr.h:223
SmallMatrix(int sz)
Definition slr.h:235
int nsize
Definition slr.h:225
~SmallMatrix()
Definition slr.h:236
void expand(int newSize)
increase the dimension of the matrix without losing the data.
Definition slr.cc:374
const RowProxy operator[](int i)
Definition slr.h:237
ergo_real * mat
Definition slr.h:224
a collection of vectors, usually handled at once.
Definition slr.h:189
int nAllocated
Definition slr.h:194
void release()
Make sure there is space for one vector.
Definition slr.cc:330
static const char * tmpdir
Definition slr.h:211
~VarVectorCollection()
Definition slr.cc:302
void setDiskMode(bool x)
Definition slr.h:206
unsigned * ages
Definition slr.h:191
VarVector & operator[](int i)
Definition slr.cc:319
unsigned currentAge
Definition slr.h:192
void setSize(int sz)
Definition slr.cc:309
VarVector * vecs
Definition slr.h:190
int size() const
Definition slr.h:204
bool diskMode
Definition slr.h:195
VarVectorCollection(int nSize=0)
Definition slr.h:197
int nVecs
Definition slr.h:193
void releaseAll()
Release all vectors from the memory, saving if necessary.
Definition slr.cc:356
bool getDiskMode() const
Definition slr.h:205
template based proxy object that uses bool-valued policies to perform the assignments.
Definition slr.h:51
ergo_real scalar
Definition slr.h:54
VarVectorProxyOp(const VarVector &a, ergo_real s=1.0)
Definition slr.h:55
const VarVector & vec
Definition slr.h:53
Vector of variables parametrising the solution to the linear response equations.
Definition slr.h:62
ergo_real * v
vector coefficients
Definition slr.h:63
ergo_real & operator[](int i)
Definition slr.h:114
VarVector()
Definition slr.h:79
void setFromFull(int nbast, int nocc, const ergo_real *full_mat)
Definition slr.cc:404
VarVector & operator=(const VarVector &b)
Definition slr.h:120
int nvar
nvar := nocc*nvirt.
Definition slr.h:67
VarVector & operator=(ergo_real scalar)
Definition slr.h:115
void symorth(void)
Uses symmetric orthogonalization to orthonormalize itself (x y) with the swapped vector (y x).
Definition slr.cc:466
void setFull(int nbast, int nocc, ergo_real *full_mat) const
Definition slr.cc:433
void setSize(int n)
Definition slr.h:97
ergo_real * y() const
returns the Y part.
Definition slr.h:95
const ergo_real & operator[](int i) const
Definition slr.h:113
void print(const char *comment=NULL)
Definition slr.h:107
unsigned inMemory
valid representation in memory
Definition slr.h:69
VarVector & operator=(const VarVectorProxyOp< false, true > &proxy)
Definition slr.h:148
VarVector & operator=(const VarVectorProxyOp< false, false > &proxy)
Definition slr.h:133
VarVector(const VarVector &a)
Definition slr.h:71
char * fName
Present in secondary storage (i.e.
Definition slr.h:65
VarVector(int nbast, int nocc, const ergo_real *full_mat)
Creates a vector from a full matrix.
Definition slr.h:82
~VarVector()
Definition slr.h:87
ergo_real * x() const
return the X part of the vector.
Definition slr.h:94
int size() const
Definition slr.h:106
friend ergo_real operator*(const VarVector &a, const VarVector &b)
Definition slr.cc:101
unsigned onDisk
valid representation on disk
Definition slr.h:68
void save(const char *tmpdir)
Save the object.
Definition slr.cc:250
void load(const char *tmpdir)
Load the object to memory.
Definition slr.cc:219
void release(const char *tmpdir)
Releases the memory, saving if necessary.
Definition slr.cc:286
Definition allocate.cc:39
Definition of the main floating-point datatype used; the ergo_real type.
double ergo_real
Definition realtype.h:69
ergo_real & operator[](int j) const
Definition slr.h:230
RowProxy(ergo_real *r)
Definition slr.h:229
ergo_real * toprow
Definition slr.h:228