28 #if !defined(SLR_HEADER)
40 template<
bool MultByS,
bool SwapXY>
95 void print(
const char *comment = NULL) {
96 if(comment) puts(comment);
97 for(
int i=0; i<nvar*2; i++) printf(
"%15.10f\n", (
double)v[i]);
104 for(
int i=0; i<2*
nvar; i++) v[i] = scalar;
109 if(
this == &b)
return *
this;
115 memcpy(v, b.
v, 2*nvar*
sizeof(v[0]));
122 if (&proxy.
vec ==
this)
123 throw "VarVector self-assignment not-implemented";
124 if(nvar != proxy.
vec.nvar) {
126 nvar = proxy.
vec.nvar;
130 for(
int i=0; i<2*
nvar; i++)
137 if (&proxy.
vec ==
this)
138 throw "VarVector self-assignment not-implemented";
139 if(nvar != proxy.
vec.nvar) {
141 nvar = proxy.
vec.nvar;
144 for(
int i=0; i<
nvar; i++) {
153 void load(
const char* tmpdir);
155 void save(
const char* tmpdir);
157 void release(
const char* tmpdir);
186 nVecs(0), nAllocated(0), diskMode(false) {
335 :
LRSolver(nbast, nocc, fock_matrix, s), frequency(freq),
365 :
LRSolver(nbast, nocc, NULL, NULL),
367 nStates(n), nConverged(0), last_ev(NULL) {
368 ritzVals[0] =
setE2diag(nbast, nocc, fock_matrix, overlap);
369 for(
int i=1; i<n; i++) ritzVals[i] = ritzVals[0];
377 return ritzVals[nConverged+i];
void setFromFull(int nbast, int nocc, const ergo_real *full_mat)
Definition: slr.cc:400
VarVector(const VarVector &a)
Definition: slr.h:61
virtual void increaseSubspaceLimit(int newSize)
expands above the default limit
Definition: slr.cc:731
virtual bool transform(const ergo_real *dmat, ergo_real *fmat)=0
void getAvMinusFreqSv(ergo_real f, ergo_real *weights, VarVector &r)
Computes a vector built of base vectors with specified vectors.
Definition: slr.cc:848
LRSolver(int nbast, int nocc, const ergo_real *fock_matrix, const ergo_real *s)
Initialize the solver by computing the diagonal of the E2 operator as needed for preconditioning.
Definition: slr.cc:385
ergo_real * last_ev
most recent eigenvectors in the reduced space
Definition: slr.h:360
virtual void increaseSubspaceLimit(int newSize)
expands above the default limit
Definition: slr.cc:1169
EigenSolver(int nbast, int nocc, const ergo_real *fock_matrix, const ergo_real *overlap, int n)
Definition: slr.h:362
void setRHS(OneElOperator &op)
initializes the rhs field
Definition: slr.cc:1004
double ergo_real
Definition: realtype.h:53
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:800
const ergo_real & operator[](int i) const
Definition: slr.h:101
int nAllocated
Definition: slr.h:182
virtual void addToSpace(VarVectorCollection &vecs, E2Evaluator &e2)
extends the subspace with v and its transformed vector Av.
Definition: slr.cc:1018
Iterative Set Of Linear Equations solver, extending the generic LRSolver.
Definition: slr.h:325
ergo_real * y() const
returns the Y part.
Definition: slr.h:85
RowProxy(ergo_real *r)
Definition: slr.h:217
ergo_real * mat
Definition: slr.h:212
Linear Response iterative solver using a variant of the Davidson method.
Definition: slr.h:235
void setDiskMode(bool x)
Definition: slr.h:194
ergo_real getFreq(int i) const
Definition: slr.h:384
E2Evaluator interface provides a way to perform a linear transformation of supplied transition densit...
Definition: slr.h:169
virtual int getInitialGuess(VarVectorCollection &vecs)
returns the initial guess for the linear set of equations.
Definition: slr.cc:922
const VarVector & vec
Definition: slr.h:43
virtual ~OneElOperator()
Definition: slr.h:207
unsigned inMemory
valid representation in memory
Definition: slr.h:59
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:1188
VarVector & operator=(const VarVectorProxyOp< false, false > &proxy)
Definition: slr.h:121
ergo_real * rhsSub
RHS vector projected onto subspace.
Definition: slr.h:346
VarVectorProxyOp(const VarVector &a, ergo_real s=1.0)
Definition: slr.h:45
void ao2mo(int nbast, const ergo_real *ao, ergo_real *mo) const
computes mo := cmo'*ao*cmo
Definition: slr.cc:611
VarVectorCollection Avects
vects and Avects members store the trial vectors and their transformed versions.
Definition: slr.h:313
unsigned currentAge
Definition: slr.h:180
void symorth(void)
Uses symmetric orthogonalization to orthonormalize itself (x y) with the swapped vector (y x)...
Definition: slr.cc:462
ergo_real * ritzVals
recent ritz values in the subspace.
Definition: slr.h:356
template based proxy object that uses bool-valued policies to perform the assignments.
Definition: slr.h:41
VarVectorCollection(int nSize=0)
Definition: slr.h:185
ergo_real & operator[](int i)
Definition: slr.h:102
void load(const char *tmpdir)
Load the object to memory.
Definition: slr.cc:215
Vector of variables parametrising the solution to the linear response equations.
Definition: slr.h:52
void computeMoments(OneElOperator &dipx, OneElOperator &dipy, OneElOperator &dipz)
Definition: slr.cc:1222
VarVector & operator=(ergo_real scalar)
Definition: slr.h:103
int nVecs
Definition: slr.h:181
ergo_real scalar
Definition: slr.h:44
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:331
virtual ~SetOfEqSolver()
Definition: slr.h:338
void load_F_MO(ergo_real *fmat) const
Definition: slr.cc:621
void expand(int newSize)
increase the dimension of the matrix without losing the data.
Definition: slr.cc:370
virtual ergo_real getPreconditionerShift(int) const
returns the preconditioning shift.
Definition: slr.h:339
Iterative Eigenvalue solver, extending the generic LRSolver.
Definition: slr.h:355
virtual int getInitialGuess(VarVectorCollection &vecs)=0
Computes the initial vector the subspace is to be seeded with.
virtual void addToSpace(VarVectorCollection &vecs, E2Evaluator &e2)
extends the subspace with v and its transformed vector Av.
Definition: slr.cc:637
~SmallMatrix()
Definition: slr.h:224
a collection of vectors, usually handled at once.
Definition: slr.h:177
~VarVectorCollection()
Definition: slr.cc:298
ergo_real * cmo
the MO coefficients.
Definition: slr.h:316
VarVector & operator=(const VarVectorProxyOp< false, true > &proxy)
Definition: slr.h:136
void release()
Make sure there is space for one vector.
Definition: slr.cc:326
void computeExactE2Diag(E2Evaluator &e2)
Definition: slr.cc:784
unsigned onDisk
valid representation on disk
Definition: slr.h:58
ergo_real xTimesRHS
Definition: slr.h:349
const RowProxy operator[](int i)
Definition: slr.h:225
VarVector(int nbast, int nocc, const ergo_real *full_mat)
Creates a vector from a full matrix.
Definition: slr.h:72
ergo_real * toprow
Definition: slr.h:216
void print(const char *comment=NULL)
Definition: slr.h:95
virtual void getOper(ergo_real *result)=0
ergo_real getPolarisability(OneElOperator &oper)
computes polarizability by contracting the response vector with specified operator ...
Definition: slr.cc:1035
ergo_real frequency
frequency for which the SOE is to be solved.
Definition: slr.h:326
~VarVector()
Definition: slr.h:77
SmallMatrix(int sz)
Definition: slr.h:223
void releaseAll()
Release all vectors from the memory, saving if necessary.
Definition: slr.cc:352
ergo_real * x() const
return the X part of the vector.
Definition: slr.h:84
a class implementing dynamic resized two dimensional arrays.
Definition: slr.h:211
char * fName
Present in secondary storage (i.e.
Definition: slr.h:55
ergo_real * transMoms2
most recent SQUARED transition moments.
Definition: slr.h:357
VarVector rhs
RHS of the SOE.
Definition: slr.h:327
int maxSubspaceSize
current subspace size limit.
Definition: slr.h:271
static const int MVEC
default limit for subspace size
Definition: slr.h:273
Abstract interface to a one electron operator.
Definition: slr.h:204
int nsize
Definition: slr.h:213
void setSize(int n)
Definition: slr.h:87
int size() const
Definition: slr.h:192
static const char * tmpdir
Definition: slr.h:199
void projectOnSubspace(const VarVector &full, ergo_real *w)
Projects vector.
Definition: slr.cc:872
VarVector & operator[](int i)
Definition: slr.cc:315
int nStates
number of excited states to compute
Definition: slr.h:358
ergo_real convThreshold
iterative method convergence threshold
Definition: slr.h:270
void setFull(int nbast, int nocc, ergo_real *full_mat) const
Definition: slr.cc:429
bool getDiskMode() const
Definition: slr.h:193
void save(const char *tmpdir)
Save the object.
Definition: slr.cc:246
int subspaceSize
current subspace size
Definition: slr.h:275
void setSize(int sz)
Definition: slr.cc:305
void buildVector(const ergo_real *w, VarVector &full)
Build full fector from the reduced form.
Definition: slr.cc:885
ergo_real * fdiag
the eigenvalues of the Fock matrix.
Definition: slr.h:314
SmallMatrix sSub
S[2] matrix projected onto subspace.
Definition: slr.h:277
void operToVec(OneElOperator &oper, VarVector &res) const
Transform square operator to the vector form.
Definition: slr.cc:898
int size() const
Definition: slr.h:94
int nConverged
number of already converged eigenvalues
Definition: slr.h:359
virtual ergo_real getPreconditionerShift(int i) const
returns the preconditioning shift.
Definition: slr.h:376
virtual void increaseSubspaceLimit(int newSize)
expands above the default limit
Definition: slr.cc:992
VarVector e2diag
approximation to the diagonal of E2 operator
Definition: slr.h:274
bool diskMode
Definition: slr.h:183
VarVector & operator=(const VarVector &b)
Definition: slr.h:108
virtual ergo_real getPreconditionerShift(int i) const =0
returns the preconditioning shift.
SmallMatrix eSub
E[2] matrix projected onto subspace.
Definition: slr.h:276
bool lintrans(E2Evaluator &e2, const VarVector &v, VarVector &Av) const
performs the linear transformation of the vector with E[2] operator.
Definition: slr.cc:703
ergo_real & operator[](int j) const
Definition: slr.h:218
VarVector()
Definition: slr.h:69
int nvar
nvar := nocc*nvirt.
Definition: slr.h:57
void mo2ao(int nbast, const ergo_real *mo, ergo_real *ao) const
Definition: slr.cc:600
ergo_real * v
vector coefficients
Definition: slr.h:53
ergo_real multiplyXtimesVec(const VarVector &rhs)
multiplies current solution by some vector.
Definition: slr.cc:946
VarVectorCollection vects
base vectors
Definition: slr.h:305
friend ergo_real operator*(const VarVector &a, const VarVector &b)
Definition: slr.cc:97
ergo_real getTransitionMoment2(int i) const
Definition: slr.h:388
int nbast
number of basis functions
Definition: slr.h:303
int nocc
number of occupied orbitals
Definition: slr.h:304
virtual bool getResidual(VarVectorCollection &residualv)
get residual of the eigenvalue problem.
Definition: slr.cc:1054
unsigned * ages
Definition: slr.h:179
virtual ~E2Evaluator()
Definition: slr.h:172
ergo_real * xSub
solution vector projected onto subspace
Definition: slr.h:278
void release(const char *tmpdir)
Releases the memory, saving if necessary.
Definition: slr.cc:282
virtual ~EigenSolver()
Definition: slr.h:371
virtual bool getResidual(VarVectorCollection &residualv)=0
Computes the residual vector.
bool solve(E2Evaluator &e, bool diskMode=false)
Solves the problem defined by the subclass.
Definition: slr.cc:749
virtual ~LRSolver()
Definition: slr.h:241
VarVector * vecs
Definition: slr.h:178
virtual bool getResidual(VarVectorCollection &residualv)
get the residual of the set of linear equations.
Definition: slr.cc:963