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Recovering lapack interface without array allocation

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This commit is contained in:
Chulwoo Jung 2017-06-07 00:00:59 -04:00
parent 00bb71e5af
commit fb7c4fb815
1 changed files with 27 additions and 24 deletions
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51
lib/algorithms/iterative/ImplicitlyRestartedLanczos.h
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@ -265,6 +265,7 @@ public:
} }
} }
#ifdef USE_LAPACK #ifdef USE_LAPACK
#ifdef USE_MKL #ifdef USE_MKL
#define LAPACK_INT MKL_INT #define LAPACK_INT MKL_INT
@ -281,12 +282,14 @@ public:
// tevals.resize(size); // tevals.resize(size);
// tevecs.resize(size); // tevecs.resize(size);
LAPACK_INT NN = N1; LAPACK_INT NN = N1;
double evals_tmp[NN]; // double evals_tmp[NN];
double evec_tmp[NN][NN]; // double evec_tmp[NN][NN];
memset(evec_tmp[0],0,sizeof(double)*NN*NN); std::vector<double> evals_tmp(NN);
// double AA[NN][NN]; std::vector<double> evec_tmp(NN*NN);
double DD[NN]; memset(evec_tmp.data(),0,sizeof(double)*NN*NN);
double EE[NN];
std::vector<double> DD(NN);
std::vector<double> EE(NN);
for (int i = 0; i< NN; i++) for (int i = 0; i< NN; i++)
for (int j = i - 1; j <= i + 1; j++) for (int j = i - 1; j <= i + 1; j++)
if ( j < NN && j >= 0 ) { if ( j < NN && j >= 0 ) {
@ -295,11 +298,15 @@ public:
if (j==(i-1)) EE[j] = lme[j]; if (j==(i-1)) EE[j] = lme[j];
} }
LAPACK_INT evals_found; LAPACK_INT evals_found;
LAPACK_INT lwork = ( (18*NN) > (1+4*NN+NN*NN)? (18*NN):(1+4*NN+NN*NN)) ; // LAPACK_INT lwork = ( (18*NN) > (1+4*NN+NN*NN)? (18*NN):(1+4*NN+NN*NN)) ;
LAPACK_INT lwork = 1+(18*NN) ;
LAPACK_INT liwork = 3+NN*10 ; LAPACK_INT liwork = 3+NN*10 ;
LAPACK_INT iwork[liwork]; // LAPACK_INT iwork[liwork];
double work[lwork]; // double work[lwork];
LAPACK_INT isuppz[2*NN]; // LAPACK_INT isuppz[2*NN];
std::vector<LAPACK_INT> iwork(liwork);
std::vector<double> work(lwork);
std::vector<LAPACK_INT> isuppz(2*NN);
char jobz = 'V'; // calculate evals & evecs char jobz = 'V'; // calculate evals & evecs
char range = 'I'; // calculate all evals char range = 'I'; // calculate all evals
// char range = 'A'; // calculate all evals // char range = 'A'; // calculate all evals
@ -318,7 +325,7 @@ public:
if (iu > NN) iu=NN; if (iu > NN) iu=NN;
double tol = 0.0; double tol = 0.0;
if (1) { if (1) {
memset(evals_tmp,0,sizeof(double)*NN); memset(evals_tmp.data(),0,sizeof(double)*NN);
if ( il <= NN){ if ( il <= NN){
printf("total=%d node=%d il=%d iu=%d\n",total,node,il,iu); printf("total=%d node=%d il=%d iu=%d\n",total,node,il,iu);
#ifdef USE_MKL #ifdef USE_MKL
@ -326,41 +333,37 @@ public:
#else #else
LAPACK_dstegr(&jobz, &range, &NN, LAPACK_dstegr(&jobz, &range, &NN,
#endif #endif
(double*)DD, (double*)EE, DD.data(), EE.data(),
&vl, &vu, &il, &iu, // these four are ignored if second parameteris 'A' &vl, &vu, &il, &iu, // these four are ignored if second parameteris 'A'
&tol, // tolerance &tol, // tolerance
&evals_found, evals_tmp, (double*)evec_tmp, &NN, &evals_found, evals_tmp.data(), evec_tmp.data(), &NN,
isuppz, isuppz.data(),
work, &lwork, iwork, &liwork, work.data(), &lwork, iwork.data(), &liwork,
&info); &info);
for (int i = iu-1; i>= il-1; i--){ for (int i = iu-1; i>= il-1; i--){
printf("node=%d evals_found=%d evals_tmp[%d] = %g\n",node,evals_found, i - (il-1),evals_tmp[i - (il-1)]); printf("node=%d evals_found=%d evals_tmp[%d] = %g\n",node,evals_found, i - (il-1),evals_tmp[i - (il-1)]);
evals_tmp[i] = evals_tmp[i - (il-1)]; evals_tmp[i] = evals_tmp[i - (il-1)];
if (il>1) evals_tmp[i-(il-1)]=0.; if (il>1) evals_tmp[i-(il-1)]=0.;
for (int j = 0; j< NN; j++){ for (int j = 0; j< NN; j++){
evec_tmp[i][j] = evec_tmp[i - (il-1)][j]; evec_tmp[i*NN+j] = evec_tmp[(i - (il-1))*NN+j];
if (il>1) evec_tmp[i-(il-1)][j]=0.; if (il>1) evec_tmp[(i-(il-1))*NN+j]=0.;
} }
} }
} }
{ {
// QMP_sum_double_array(evals_tmp,NN); grid->GlobalSumVector(evals_tmp.data(),NN);
// QMP_sum_double_array((double *)evec_tmp,NN*NN); grid->GlobalSumVector(evec_tmp.data(),NN*NN);
grid->GlobalSumVector(evals_tmp,NN);
grid->GlobalSumVector((double*)evec_tmp,NN*NN);
} }
} }
// cheating a bit. It is better to sort instead of just reversing it, but the document of the routine says evals are sorted in increasing order. qr gives evals in decreasing order. // cheating a bit. It is better to sort instead of just reversing it, but the document of the routine says evals are sorted in increasing order. qr gives evals in decreasing order.
for(int i=0;i<NN;i++){ for(int i=0;i<NN;i++){
for(int j=0;j<NN;j++) for(int j=0;j<NN;j++)
Qt[(NN-1-i)*N2+j]=evec_tmp[i][j]; Qt[(NN-1-i)*N2+j]=evec_tmp[i*NN+j];
lmd [NN-1-i]=evals_tmp[i]; lmd [NN-1-i]=evals_tmp[i];
} }
} }
#undef LAPACK_INT #undef LAPACK_INT
#endif #endif
void diagonalize(DenseVector<RealD>& lmd, void diagonalize(DenseVector<RealD>& lmd,
DenseVector<RealD>& lme, DenseVector<RealD>& lme,
int N2, int N2,