void
nb_kernel120_power6
(int * nri, int * iinr,
int * jindex, int * jjnr,
int * shift, real * shiftvec,
real * fshift, int * gid,
real * pos, real * faction,
real * charge, real * facel,
real * krf, real * crf,
real * Vc, int * type,
int * ntype, real * vdwparam,
real * Vvdw, real * tabscale,
real * VFtab, real * invsqrta,
real * dvda, real * gbtabscale,
real * GBtab, int * nthreads,
int * count, void * mtx,
int * outeriter, int * inneriter,
real * work)
{
F77_FUNC(pwr6kernel120,PWR6KERNEL120)
(nri,iinr,jindex,jjnr,shift,shiftvec,fshift,gid,pos,faction,
charge,facel,krf,crf,Vc,type,ntype,vdwparam,Vvdw,tabscale,
VFtab,invsqrta,dvda,gbtabscale,GBtab,nthreads,count,mtx,
outeriter,inneriter,work);
}
void
nb_kernel120nf_power6
(int * nri, int iinr[],
int jindex[], int jjnr[],
int shift[], real shiftvec[],
real fshift[], int gid[],
real pos[], real faction[],
real charge[], real * facel,
real * krf, real * crf,
real Vc[], int type[],
int * ntype, real vdwparam[],
real Vvdw[], real * tabscale,
real VFtab[], real invsqrta[],
real dvda[], real * gbtabscale,
real GBtab[], int * nthreads,
int * count, void * mtx,
int * outeriter, int * inneriter,
real * work)
{
F77_FUNC(pwr6kernel120nf,PWR6KERNEL120NF)
(nri,iinr,jindex,jjnr,shift,shiftvec,fshift,gid,pos,faction,
charge,facel,krf,crf,Vc,type,ntype,vdwparam,Vvdw,tabscale,
VFtab,invsqrta,dvda,gbtabscale,GBtab,nthreads,count,mtx,
outeriter,inneriter,work);
}
void
nb_kernel233nf_f77_double
(int * nri, int iinr[],
int jindex[], int jjnr[],
int shift[], double shiftvec[],
double fshift[], int gid[],
double pos[], double faction[],
double charge[], double * facel,
double * krf, double * crf,
double Vc[], int type[],
int * ntype, double vdwparam[],
double Vvdw[], double * tabscale,
double VFtab[], double invsqrta[],
double dvda[], double * gbtabscale,
double GBtab[], int * nthreads,
int * count, void * mtx,
int * outeriter, int * inneriter,
double * work)
{
F77_FUNC(f77dkernel233nf,F77DKERNEL233NF)
(nri,iinr,jindex,jjnr,shift,shiftvec,fshift,gid,pos,faction,
charge,facel,krf,crf,Vc,type,ntype,vdwparam,Vvdw,tabscale,
VFtab,invsqrta,dvda,gbtabscale,GBtab,nthreads,count,mtx,
outeriter,inneriter,work);
}
void init_mopac(t_QMrec *qm)
{
/* initializes the mopac routines ans sets up the semiempirical
* computation by calling moldat(). The inline mopac routines can
* only perform gradient operations. If one would like to optimize a
* structure or find a transition state at PM3 level, gaussian is
* used instead.
*/
char
*keywords;
snew(keywords, 240);
if (!qm->bSH) /* if rerun then grad should not be done! */
{
sprintf(keywords, "PRECISE GEO-OK CHARGE=%d GRAD MMOK ANALYT %s\n",
qm->QMcharge,
eQMmethod_names[qm->QMmethod]);
}
else
{
sprintf(keywords, "PRECISE GEO-OK CHARGE=%d SINGLET GRAD %s C.I.=(%d,%d) root=2 MECI \n",
qm->QMcharge,
eQMmethod_names[qm->QMmethod],
qm->CASorbitals, qm->CASelectrons/2);
}
F77_FUNC(domldt, DOMLDT) (&qm->nrQMatoms, qm->atomicnumberQM, keywords);
fprintf(stderr, "keywords are: %s\n", keywords);
free(keywords);
} /* init_mopac */
/* Normally, SSTEVR is the LAPACK wrapper which calls one
* of the eigenvalue methods. However, our code includes a
* version of SSTEGR which is never than LAPACK 3.0 and can
* handle requests for a subset of eigenvalues/vectors too,
* and it should not need to call SSTEIN.
* Just in case somebody has a faster version in their lapack
* library we still call the driver routine, but in our own
* case this is just a wrapper to sstegr.
*/
void
F77_FUNC(sstevr,SSTEVR)(const char *jobz,
const char *range,
int *n,
float *d,
float *e,
float *vl,
float *vu,
int *il,
int *iu,
float *abstol,
int *m,
float *w,
float *z,
int *ldz,
int *isuppz,
float *work,
int *lwork,
int *iwork,
int *liwork,
int *info)
{
F77_FUNC(sstegr,SSTEGR)(jobz, range, n, d, e, vl, vu, il, iu, abstol, m, w,
z, ldz, isuppz, work, lwork, iwork, liwork, info);
return;
}
void
nb_kernel400nf_f77_single
(int * nri, int iinr[],
int jindex[], int jjnr[],
int shift[], float shiftvec[],
float fshift[], int gid[],
float pos[], float faction[],
float charge[], float * facel,
float * krf, float * crf,
float Vc[], int type[],
int * ntype, float vdwparam[],
float Vvdw[], float * tabscale,
float VFtab[], float invsqrta[],
float dvda[], float * gbtabscale,
float GBtab[], int * nthreads,
int * count, void * mtx,
int * outeriter, int * inneriter,
float * work)
{
F77_FUNC(f77skernel400nf,F77SKERNEL400NF)
(nri,iinr,jindex,jjnr,shift,shiftvec,fshift,gid,pos,faction,
charge,facel,krf,crf,Vc,type,ntype,vdwparam,Vvdw,tabscale,
VFtab,invsqrta,dvda,gbtabscale,GBtab,nthreads,count,mtx,
outeriter,inneriter,work);
}
void
nb_kernel400_f77_single
(int * nri, int * iinr,
int * jindex, int * jjnr,
int * shift, float * shiftvec,
float * fshift, int * gid,
float * pos, float * faction,
float * charge, float * facel,
float * krf, float * crf,
float * Vc, int * type,
int * ntype, float * vdwparam,
float * Vvdw, float * tabscale,
float * VFtab, float * invsqrta,
float * dvda, float * gbtabscale,
float * GBtab, int * nthreads,
int * count, void * mtx,
int * outeriter, int * inneriter,
float * work)
{
F77_FUNC(f77skernel400,F77SKERNEL400)
(nri,iinr,jindex,jjnr,shift,shiftvec,fshift,gid,pos,faction,
charge,facel,krf,crf,Vc,type,ntype,vdwparam,Vvdw,tabscale,
VFtab,invsqrta,dvda,gbtabscale,GBtab,nthreads,count,mtx,
outeriter,inneriter,work);
}
ESymSolverStatus Ma27TSolverInterface::Backsolve(Index nrhs,
double *rhs_vals)
{
DBG_START_METH("Ma27TSolverInterface::Backsolve",dbg_verbosity);
IpData().TimingStats().LinearSystemBackSolve().Start();
ipfint N=dim_;
double* W = new double[maxfrt_];
ipfint* IW1 = new ipfint[nsteps_];
// For each right hand side, call MA27CD
for(Index irhs=0; irhs<nrhs; irhs++) {
if (DBG_VERBOSITY()>=2) {
for (Index i=0; i<dim_; i++) {
DBG_PRINT((2, "rhs[%5d] = %23.15e\n", i, rhs_vals[irhs*dim_+i]));
}
}
F77_FUNC(ma27cd,MA27CD)(&N, a_, &la_, iw_, &liw_, W, &maxfrt_,
&rhs_vals[irhs*dim_], IW1, &nsteps_,
icntl_, cntl_);
if (DBG_VERBOSITY()>=2) {
for (Index i=0; i<dim_; i++) {
DBG_PRINT((2, "sol[%5d] = %23.15e\n", i, rhs_vals[irhs*dim_+i]));
}
}
}
delete [] W;
delete [] IW1;
IpData().TimingStats().LinearSystemBackSolve().End();
return SYMSOLVER_SUCCESS;
}
static int f77_fopt(integer ndim, const doublereal *u, const integer *icp,
const doublereal *par, integer ijac,
doublereal *fs, doublereal *dfdu, doublereal *dfdp)
{
F77_FUNC(fopt,FOPT)(&ndim, u, icp, par, &ijac, fs, dfdu, dfdp);
return 0;
}
static int f77_bcnd(integer ndim, const doublereal *par, const integer *icp,
integer nbc, const doublereal *u0, const doublereal *u1,
integer ijac, doublereal *fb, doublereal *dbc)
{
F77_FUNC(bcnd,BCND)(&ndim, par, icp, &nbc, u0, u1, fb, &ijac, dbc);
return 0;
}
static int f77_func(integer ndim, const doublereal *u, const integer *icp,
const doublereal *par, integer ijac, doublereal *f,
doublereal *dfdu, doublereal *dfdp)
{
F77_FUNC(func,FUNC)(&ndim, u, icp, par, &ijac, f, dfdu, dfdp);
return 0;
}
real call_mopac_SH(t_commrec *cr, t_forcerec *fr, t_QMrec *qm, t_MMrec *mm,
rvec f[], rvec fshift[])
{
/* do the actual SH QMMM calculation using directly linked mopac
subroutines */
double /* always double as the MOPAC routines are always compiled in
double precission! */
*qmcrd = NULL, *qmchrg = NULL, *mmcrd = NULL, *mmchrg = NULL,
*qmgrad, *mmgrad = NULL, energy;
int
i, j;
real
QMener = 0.0;
snew(qmcrd, 3*(qm->nrQMatoms));
snew(qmgrad, 3*(qm->nrQMatoms));
/* copy the data from qr into the arrays that are going to be used
* in the fortran routines of MOPAC
*/
for (i = 0; i < qm->nrQMatoms; i++)
{
for (j = 0; j < DIM; j++)
{
qmcrd[3*i+j] = (double)qm->xQM[i][j]*10;
}
}
if (mm->nrMMatoms)
{
/* later we will add the point charges here. There are some
* conceptual problems with semi-empirical QM in combination with
* point charges that we need to solve first....
*/
gmx_fatal(FARGS, "At present only ONIOM is allowed in combination with MOPAC\n");
}
else
{
/* now compute the energy and the gradients.
*/
snew(qmchrg, qm->nrQMatoms);
F77_FUNC(domop, DOMOP) (&qm->nrQMatoms, qmcrd, &mm->nrMMatoms,
mmchrg, mmcrd, qmgrad, mmgrad, &energy, qmchrg);
/* add the gradients to the f[] array, and also to the fshift[].
* the mopac gradients are in kCal/angstrom.
*/
for (i = 0; i < qm->nrQMatoms; i++)
{
for (j = 0; j < DIM; j++)
{
f[i][j] = (real)10*CAL2JOULE*qmgrad[3*i+j];
fshift[i][j] = (real)10*CAL2JOULE*qmgrad[3*i+j];
}
}
QMener = (real)CAL2JOULE*energy;
}
free(qmgrad);
free(qmcrd);
return (QMener);
} /* call_mopac_SH */
void
nb_kernel203_f77_double
(int * nri, int * iinr,
int * jindex, int * jjnr,
int * shift, double * shiftvec,
double * fshift, int * gid,
double * pos, double* faction,
double * charge, double* facel,
double * krf, double* crf,
double * Vc, int * type,
int * ntype, double * vdwparam,
double * Vvdw, double* tabscale,
double * VFtab, double* invsqrta,
double * dvda, double* gbtabscale,
double * GBtab, int * nthreads,
int * count, void * mtx,
int * outeriter, int * inneriter,
double * work)
{
F77_FUNC(f77dkernel203,F77DKERNEL203)
(nri,iinr,jindex,jjnr,shift,shiftvec,fshift,gid,pos,faction,
charge,facel,krf,crf,Vc,type,ntype,vdwparam,Vvdw,tabscale,
VFtab,invsqrta,dvda,gbtabscale,GBtab,nthreads,count,mtx,
outeriter,inneriter,work);
}
void CDM_FEA::Solve() //formulates and solves system!
{
RemoveDisconnected();
CalcDOF();
CalcBonds();
CalcStiffness(); //jmc: think it crashes here
ApplyForces();
if (DOF != 0){
iparm[2] = -1; //sets to defualt system value...
double ddum = 0; //Double dummy var
int idum = 0; //Integer dummy var
//msglvl = 0; //don't output info!
phase = 13;
// PARDISO(pt, &maxfct, &mnum, &mtype, &phase, &DOF, a, ia, ja, &idum, &nrhs, iparm, &msglvl, b, x, &error, dparm);
// F77_FUNC(PARDISO)(pt, &maxfct, &mnum, &mtype, &phase, &DOF, a, ia, ja, &idum, &nrhs, iparm, &msglvl, b, x, &error, dparm);
F77_FUNC(pardiso)(pt, &maxfct, &mnum, &mtype, &phase, &DOF, a, ia, ja, &idum, &nrhs, iparm, &msglvl, b, x, &error, dparm);
//if (error != 0) std::cout << "Pardiso error! (" << error << ") - Phase 1\n";
if (error == -1) std::cout << "Pardiso error: Input inconsistent\n";
else if (error == -2) std::cout << "Pardiso error: Not enough memory\n";
else if (error == -3) std::cout << "Pardiso error: Reodering Problem\n";
else if (error == -4) std::cout << "Pardiso error: Zero pivot, numerical factorization or iterative refinement problem\n";
else if (error == -10) std::cout << "Pardiso error: No License file Pardiso.lic found\n";
else if (error == -11) std::cout << "Pardiso error: License is expired\n";
else if (error == -12) std::cout << "Pardiso error: Wrong username or hostname\n";
phase = -1; /* Release internal memory. */
// PARDISO(pt, &maxfct, &mnum, &mtype, &phase, &DOF, &ddum, ia, ja, &idum, &nrhs, iparm, &msglvl, &ddum, &ddum, &error, dparm);
// F77_FUNC(PARDISO)(pt, &maxfct, &mnum, &mtype, &phase, &DOF, &ddum, ia, ja, &idum, &nrhs, iparm, &msglvl, &ddum, &ddum, &error, dparm);
F77_FUNC(pardiso)(pt, &maxfct, &mnum, &mtype, &phase, &DOF, &ddum, ia, ja, &idum, &nrhs, iparm, &msglvl, &ddum, &ddum, &error, dparm);
}
//CalcMaxDisps();
FindMaxOverall(&Disp, x, MaxDisps);
if (WantForces)
CalcForces();
// OutputMatrices();
if (a != NULL) {delete [] a; a = NULL;}
if (ia != NULL) {delete [] ia; ia = NULL;}
if (ja != NULL) {delete [] ja; ja = NULL;}
}
int
lapack_dgelqf (const int M, const int N, double *A, const int ldA,
double *tau, double *work, const int lwork)
{
int info = 0;
F77_FUNC(dgelqf) (&M, &N, A, &ldA, tau, work, &lwork, &info);
return info;
}
static int f77_icnd(integer ndim, const doublereal *par, const integer *icp,
integer nint, const doublereal *u, const doublereal *uold,
const doublereal *udot, const doublereal *upold, integer ijac,
doublereal *fi, doublereal *dint)
{
F77_FUNC(icnd,ICND)(&ndim, par, icp, &nint, u, uold, udot, upold, fi, &ijac, dint);
return 0;
}
void doit(int iter, struct problem *p)
{
int i;
for (i = 0; i < iter; ++i) {
F77_FUNC(fft4, FFT4)(&p->n[0], &m);
}
}
void
F77_FUNC(dorml2,DORML2)(const char *side,
const char *trans,
int *m,
int *n,
int *k,
double *a,
int *lda,
double *tau,
double *c,
int *ldc,
double *work,
int gmx_unused *info)
{
const char xside=std::toupper(*side);
const char xtrans=std::toupper(*trans);
int i,i1,i2,i3,ni,mi,ic,jc;
double aii;
if(*m<=0 || *n<=0 || *k<=0)
return;
ic = jc = 0;
if((xside=='L' && xtrans=='N') || (xside!='L' && xtrans!='N')) {
i1 = 0;
i2 = *k;
i3 = 1;
} else {
i1 = *k-1;
i2 = -1;
i3 = -1;
}
if(xside=='L') {
ni = *n;
jc = 0;
} else {
mi = *m;
ic = 0;
}
for(i=i1;i!=i2;i+=i3) {
if(xside=='L') {
mi = *m - i;
ic = i;
} else {
ni = *n - i;
jc = i;
}
aii = a[i*(*lda)+i];
a[i*(*lda)+i] = 1.0;
F77_FUNC(dlarf,DLARF)(side,&mi,&ni,&(a[i*(*lda)+i]),lda,tau+i,
&(c[jc*(*ldc)+ic]),ldc,work);
a[i*(*lda)+i] = aii;
}
return;
}
ESymSolverStatus Ma57TSolverInterface::Backsolve(
Index nrhs,
double *rhs_vals)
{
DBG_START_METH("Ma27TSolverInterface::Backsolve",dbg_verbosity);
if (HaveIpData()) {
IpData().TimingStats().LinearSystemBackSolve().Start();
}
ipfint n = dim_;
ipfint job = 1;
ipfint nrhs_X = nrhs;
ipfint lrhs = n;
ipfint lwork;
double* work;
lwork = n * nrhs;
work = new double[lwork];
// For each right hand side, call MA57CD
// XXX MH: MA57 can do several RHSs; just do one solve...
// AW: Ok is the following correct?
if (DBG_VERBOSITY()>=2) {
for (Index irhs=0; irhs<nrhs; irhs++) {
for (Index i=0; i<dim_; i++) {
DBG_PRINT((2, "rhs[%2d,%5d] = %23.15e\n", irhs, i, rhs_vals[irhs*dim_+i]));
}
}
}
F77_FUNC (ma57cd, MA57CD)
(&job, &n, wd_fact_, &wd_lfact_, wd_ifact_, &wd_lifact_,
&nrhs_X, rhs_vals, &lrhs,
work, &lwork, wd_iwork_,
wd_icntl_, wd_info_);
if (wd_info_[0] != 0)
Jnlst().Printf(J_ERROR, J_LINEAR_ALGEBRA,
"Error in MA57CD: %d.\n", wd_info_[0]);
if (DBG_VERBOSITY()>=2) {
for (Index irhs=0; irhs<nrhs; irhs++) {
for (Index i=0; i<dim_; i++) {
DBG_PRINT((2, "sol[%2d,%5d] = %23.15e\n", irhs, i, rhs_vals[irhs*dim_+i]));
}
}
}
delete [] work;
if (HaveIpData()) {
IpData().TimingStats().LinearSystemBackSolve().End();
}
return SYMSOLVER_SUCCESS;
}
ESymSolverStatus
IterativeWsmpSolverInterface::InternalSymFact(
const Index* ia,
const Index* ja)
{
if (HaveIpData()) {
IpData().TimingStats().LinearSystemSymbolicFactorization().Start();
}
// Call WISMP for ordering and symbolic factorization
ipfint N = dim_;
IPARM_[1] = 1; // ordering
IPARM_[2] = 1; // symbolic factorization
ipfint idmy;
double ddmy;
Jnlst().Printf(J_MOREDETAILED, J_LINEAR_ALGEBRA,
"Calling WISMP-1-1 for symbolic analysis at cpu time %10.3f (wall %10.3f).\n", CpuTime(), WallclockTime());
F77_FUNC(wismp,WISMP)(&N, ia, ja, a_, &ddmy, &idmy, &ddmy, &idmy, &idmy,
&ddmy, &ddmy, IPARM_, DPARM_);
Jnlst().Printf(J_MOREDETAILED, J_LINEAR_ALGEBRA,
"Done with WISMP-1-1 for symbolic analysis at cpu time %10.3f (wall %10.3f).\n", CpuTime(), WallclockTime());
Index ierror = IPARM_[63];
if (ierror!=0) {
if (ierror==-102) {
Jnlst().Printf(J_ERROR, J_LINEAR_ALGEBRA,
"Error: WISMP is not able to allocate sufficient amount of memory during ordering/symbolic factorization.\n");
}
else if (ierror>0) {
Jnlst().Printf(J_DETAILED, J_LINEAR_ALGEBRA,
"Matrix appears to be singular (with ierror = %d).\n",
ierror);
if (HaveIpData()) {
IpData().TimingStats().LinearSystemSymbolicFactorization().End();
}
return SYMSOLVER_SINGULAR;
}
else {
Jnlst().Printf(J_ERROR, J_LINEAR_ALGEBRA,
"Error in WISMP during ordering/symbolic factorization phase.\n Error code is %d.\n", ierror);
}
if (HaveIpData()) {
IpData().TimingStats().LinearSystemSymbolicFactorization().End();
}
return SYMSOLVER_FATAL_ERROR;
}
Jnlst().Printf(J_DETAILED, J_LINEAR_ALGEBRA,
"Predicted memory usage for WISMP after symbolic factorization IPARM(23)= %d.\n",
IPARM_[22]);
if (HaveIpData()) {
IpData().TimingStats().LinearSystemSymbolicFactorization().End();
}
return SYMSOLVER_SUCCESS;
}
void IpLapackDsyev(bool compute_eigenvectors, Index ndim, Number *a,
Index lda, Number *w, Index& info)
{
#ifdef COIN_HAS_LAPACK
ipfint N=ndim, LDA=lda, INFO;
char JOBZ;
if (compute_eigenvectors) {
JOBZ = 'V';
}
else {
JOBZ = 'N';
}
char UPLO = 'L';
// First we find out how large LWORK should be
ipfint LWORK = -1;
double WORK_PROBE;
F77_FUNC(dsyev,DSYEV)(&JOBZ, &UPLO, &N, a, &LDA, w,
&WORK_PROBE, &LWORK, &INFO, 1, 1);
DBG_ASSERT(INFO==0);
LWORK = (ipfint) WORK_PROBE;
DBG_ASSERT(LWORK>0);
double* WORK = new double[LWORK];
for (Index i=0; i<LWORK; i++) {
WORK[i] = i;
}
F77_FUNC(dsyev,DSYEV)(&JOBZ, &UPLO, &N, a, &LDA, w,
WORK, &LWORK, &INFO, 1, 1);
DBG_ASSERT(INFO>=0);
info = INFO;
delete [] WORK;
#else
std::string msg = "Ipopt has been compiled without LAPACK routine DSYEV, but options are chosen that require this dependency. Abort.";
THROW_EXCEPTION(LAPACK_NOT_INCLUDED, msg);
#endif
}
int
lapack_dormlq (const enum BLAS_SIDE side, const enum BLAS_TRANSPOSE trans,
const int M, const int N, const int K, const double *A,
const int ldA, double *tau, double *C, const int ldC,
double *Work, const int ldWork)
{
int info = 0;
F77_FUNC(dormlq) (SIDE(side), TRANS(trans), &M, &N, &K, A, &ldA, tau, C,
&ldC, Work, &ldWork, &info);
return info;
}
/* Uses factorization to solve. */
void
ClpCholeskyWssmpKKT::solveKKT (double * region1, double * region2, const double * diagonal,
double diagonalScaleFactor)
{
int numberRowsModel = model_->numberRows();
int numberColumns = model_->numberColumns();
int numberTotal = numberColumns + numberRowsModel;
double * array = new double [numberRows_];
CoinMemcpyN(region1, numberTotal, array);
CoinMemcpyN(region2, numberRowsModel, array + numberTotal);
int i1 = 1;
int i0 = 0;
integerParameters_[1] = 4;
integerParameters_[2] = 4;
#if 0
integerParameters_[5] = 3;
doubleParameters_[5] = 1.0e-10;
integerParameters_[6] = 6;
#endif
F77_FUNC(wssmp,WSSMP)(&numberRows_, choleskyStart_, choleskyRow_, sparseFactor_,
NULL, permute_, permuteInverse_, array, &numberRows_, &i1,
NULL, &i0, NULL, integerParameters_, doubleParameters_);
#if 0
int iRow;
for (iRow = 0; iRow < numberTotal; iRow++) {
if (rowsDropped_[iRow] && fabs(array[iRow]) > 1.0e-8) {
printf("row region1 %d dropped %g\n", iRow, array[iRow]);
}
}
for (; iRow < numberRows_; iRow++) {
if (rowsDropped_[iRow] && fabs(array[iRow]) > 1.0e-8) {
printf("row region2 %d dropped %g\n", iRow, array[iRow]);
}
}
#endif
CoinMemcpyN(array + numberTotal, numberRowsModel, region2);
#if 1
CoinMemcpyN(array, numberTotal, region1);
#else
multiplyAdd(region2, numberRowsModel, -1.0, array + numberColumns, 0.0);
CoinZeroN(array, numberColumns);
model_->clpMatrix()->transposeTimes(1.0, region2, array);
for (int iColumn = 0; iColumn < numberTotal; iColumn++)
region1[iColumn] = diagonal[iColumn] * (array[iColumn] - region1[iColumn]);
#endif
delete [] array;
#if 0
if (integerParameters_[5]) {
std::cout << integerParameters_[5] << " refinements ";
}
std::cout << doubleParameters_[6] << std::endl;
#endif
}
void
F77_FUNC(slarnv,SLARNV)(int *idist,
int *iseed,
int *n,
float *x)
{
int i__1, i__2, i__3;
int i__;
float u[128];
int il, iv, il2;
--x;
--iseed;
i__1 = *n;
for (iv = 1; iv <= i__1; iv += 64) {
i__2 = 64, i__3 = *n - iv + 1;
il = (i__2<i__3) ? i__2 : i__3;
if (*idist == 3) {
il2 = il << 1;
} else {
il2 = il;
}
F77_FUNC(slaruv,SLARUV)(&iseed[1], &il2, u);
if (*idist == 1) {
i__2 = il;
for (i__ = 1; i__ <= i__2; ++i__) {
x[iv + i__ - 1] = u[i__ - 1];
}
} else if (*idist == 2) {
i__2 = il;
for (i__ = 1; i__ <= i__2; ++i__) {
x[iv + i__ - 1] = u[i__ - 1] * 2. - 1.;
}
} else if (*idist == 3) {
i__2 = il;
for (i__ = 1; i__ <= i__2; ++i__) {
x[iv + i__ - 1] = sqrt(log(u[(i__ << 1) - 2]) * -2.) *
cos(u[(i__ << 1) - 1] *
(float)6.2831853071795864769252867663);
}
}
}
return;
}
bool Ma27TSolverInterface::InitializeImpl(const OptionsList& options,
const std::string& prefix)
{
options.GetNumericValue("ma27_pivtol", pivtol_, prefix);
if (options.GetNumericValue("ma27_pivtolmax", pivtolmax_, prefix)) {
ASSERT_EXCEPTION(pivtolmax_>=pivtol_, OPTION_INVALID,
"Option \"ma27_pivtolmax\": This value must be between "
"ma27_pivtol and 1.");
}
else {
pivtolmax_ = Max(pivtolmax_, pivtol_);
}
options.GetNumericValue("ma27_liw_init_factor", liw_init_factor_, prefix);
options.GetNumericValue("ma27_la_init_factor", la_init_factor_, prefix);
options.GetNumericValue("ma27_meminc_factor", meminc_factor_, prefix);
options.GetBoolValue("ma27_skip_inertia_check",
skip_inertia_check_, prefix);
options.GetBoolValue("ma27_ignore_singularity",
ignore_singularity_, prefix);
// The following option is registered by OrigIpoptNLP
options.GetBoolValue("warm_start_same_structure",
warm_start_same_structure_, prefix);
/* Set the default options for MA27 */
F77_FUNC(ma27id,MA27ID)(icntl_, cntl_);
#if COIN_IPOPT_VERBOSITY == 0
icntl_[0] = 0; // Suppress error messages
icntl_[1] = 0; // Suppress diagnostic messages
#endif
// Reset all private data
initialized_=false;
pivtol_changed_ = false;
refactorize_ = false;
la_increase_=false;
liw_increase_=false;
if (!warm_start_same_structure_) {
dim_=0;
nonzeros_=0;
}
else {
ASSERT_EXCEPTION(dim_>0 && nonzeros_>0, INVALID_WARMSTART,
"Ma27TSolverInterface called with warm_start_same_structure, but the problem is solved for the first time.");
}
return true;
}
void IpLapackDgetrf(Index ndim, Number *a, Index *ipiv, Index lda, Index& info)
{
#ifdef COIN_HAS_LAPACK
ipfint M=ndim, N=ndim, LDA=lda, INFO;
F77_FUNC(dgetrf,DGETRF)(&M, &N, a, &LDA, ipiv, &INFO);
info = INFO;
#else
std::string msg = "Ipopt has been compiled without LAPACK routine DPOTRF, but options are chosen that require this dependency. Abort.";
THROW_EXCEPTION(LAPACK_NOT_INCLUDED, msg);
#endif
}
CDM_FEA::CDM_FEA(void)
{
Indi = NULL;
Indj = NULL;
BondDir = NULL;
IndextoDOF = NULL;
FixedList = NULL;
F = NULL;
e = NULL;
MaxForces = NULL;
MaxDisps = NULL;
MaxReactions = NULL;
MaxStrains = NULL;
MaxSE = NULL;
//Pardiso Params!
//...that change
a = NULL;
ja = NULL;
ia = NULL;
b = NULL;
x = NULL;
DOF = -1;
//...that don't change
mtype = 2; // Real symmetric matrix
nrhs = 1; // Number of right hand sides.
maxfct = 1; //Maximum number of numerical factorizations.
mnum = 1; //Which factorization to use.
msglvl = 1; //Print statistical information
error = 0; //Initialize error flag
int solver = 0; //use default (non-iterative) Pardiso solver
// PARDISOINIT(pt, &mtype, &solver, iparm, dparm, &error); //initialize pardiso
// F77_FUNC(PARDISOINIT)(pt, &mtype, &solver, iparm, dparm, &error); //initialize pardiso
F77_FUNC(pardisoinit)(pt, &mtype, &solver, iparm, dparm, &error); //initialize pardiso
pObj = NULL;
Element_type = FRAME; //the type of element! (default)
DOFperBlock = 0; //the dimension of each metablock
ELperDBlock = 0; //the number of elements per metablock
ELperOBlock = 0; //the number of elements per metablock
ResetFEA();
}
ESymSolverStatus WsmpSolverInterface::Solve(
const Index* ia,
const Index* ja,
Index nrhs,
double *rhs_vals)
{
DBG_START_METH("WsmpSolverInterface::Solve",dbg_verbosity);
IpData().TimingStats().LinearSystemBackSolve().Start();
// Call WSMP to solve for some right hand sides (including
// iterative refinement)
// ToDo: Make iterative refinement an option?
ipfint N = dim_;
ipfint LDB = dim_;
ipfint NRHS = nrhs;
ipfint NAUX = 0;
IPARM_[1] = 4; // Forward and Backward Elimintation
IPARM_[2] = 5; // Iterative refinement
IPARM_[5] = 1;
DPARM_[5] = 1e-12;
ipfint idmy;
double ddmy;
F77_FUNC(wssmp,WSSMP)(&N, ia, ja, a_, &ddmy, PERM_, INVP_,
rhs_vals, &LDB, &NRHS, &ddmy, &NAUX,
&idmy, IPARM_, DPARM_);
IpData().TimingStats().LinearSystemBackSolve().End();
Index ierror = IPARM_[63];
if (ierror!=0) {
if (ierror==-102) {
Jnlst().Printf(J_ERROR, J_LINEAR_ALGEBRA,
"Error: WSMP is not able to allocate sufficient amount of memory during ordering/symbolic factorization.\n");
}
else {
Jnlst().Printf(J_ERROR, J_LINEAR_ALGEBRA,
"Error in WSMP during ordering/symbolic factorization phase.\n Error code is %d.\n", ierror);
}
return SYMSOLVER_FATAL_ERROR;
}
Jnlst().Printf(J_DETAILED, J_LINEAR_ALGEBRA,
"Number of iterative refinement steps in WSSMP: %d\n",
IPARM_[5]);
return SYMSOLVER_SUCCESS;
}
/* Interface to FORTRAN routine DPOTRS. */
void IpLapackDpotrs(Index ndim, Index nrhs, const Number *a, Index lda,
Number *b, Index ldb)
{
#ifdef COIN_HAS_LAPACK
ipfint N=ndim, NRHS=nrhs, LDA=lda, LDB=ldb, INFO;
char uplo = 'L';
F77_FUNC(dpotrs,DPOTRS)(&uplo, &N, &NRHS, a, &LDA, b, &LDB, &INFO, 1);
DBG_ASSERT(INFO==0);
#else
std::string msg = "Ipopt has been compiled without LAPACK routine DPOTRS, but options are chosen that require this dependency. Abort.";
THROW_EXCEPTION(LAPACK_NOT_INCLUDED, msg);
#endif
}
// solves system of symmertic positive definite Ax=b and store the solution
// in x.
void ColaModel::lapack_solve(double ** A, double * b, double * x, int dim) {
char uplo = 'L';
int num_rhs = 1;
int info;
// copy b to x
std::copy(b, b+dim, x);
int size = (dim*dim+dim)/2;
double * A_lower = new double[size];
for (int i=0; i<dim; ++i) {
std::copy(A[i], A[i]+i+1, A_lower+(i*i+i)/2);
}
F77_FUNC (dposv, DPOSV) (&uplo, &dim, &num_rhs, A_lower, &dim, x, &dim, &info);
if (info!=0) {
std::cerr << "Lapack dposv function failed." << std::endl;
throw std::exception();
}
delete[] A_lower;
}