Psi4
qt.h
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1 /*
2  * @BEGIN LICENSE
3  *
4  * Psi4: an open-source quantum chemistry software package
5  *
6  * Copyright (c) 2007-2017 The Psi4 Developers.
7  *
8  * The copyrights for code used from other parties are included in
9  * the corresponding files.
10  *
11  * This file is part of Psi4.
12  *
13  * Psi4 is free software; you can redistribute it and/or modify
14  * it under the terms of the GNU Lesser General Public License as published by
15  * the Free Software Foundation, version 3.
16  *
17  * Psi4 is distributed in the hope that it will be useful,
18  * but WITHOUT ANY WARRANTY; without even the implied warranty of
19  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
20  * GNU Lesser General Public License for more details.
21  *
22  * You should have received a copy of the GNU Lesser General Public License along
23  * with Psi4; if not, write to the Free Software Foundation, Inc.,
24  * 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
25  *
26  * @END LICENSE
27  */
28 
39 #ifndef _psi_src_lib_libqt_qt_h_
40 #define _psi_src_lib_libqt_qt_h_
41 
42 #include <cstdio>
43 #include <string>
44 #include "psi4/psi4-dec.h"
45 // I think this is forward-declaring class Options -CDS
46 namespace psi {
47 class Options;
48 class Wavefunction;
49 }
50 
51 namespace psi {
52 void dx_write(std::shared_ptr<Wavefunction> wfn, Options& options, double **D);
53 void dx_read(double **V_eff, double *phi_ao, double *phi_so,int nao,int nso, double **u);
54 void fill_sym_matrix(double **A, int size);
55 double combinations(int n, int k);
56 double factorial(int n);
57 void schmidt(double **A, int rows, int cols, std::string out_fname);
58 int schmidt_add(double **A, int rows, int cols, double *v);
59 void normalize(double **A, int rows, int cols);
60 double invert_matrix(double **a, double **y, int N, std::string out_fname);
61 void solve_2x2_pep(double **H, double S, double *evals, double **evecs);
62 void reorder_qt(int *docc_in, int *socc_in, int *frozen_docc_in,
63  int *frozen_uocc_in, int *order, int *orbs_per_irrep, int nirreps);
64 void reorder_qt_uhf(int *docc, int *socc, int *frozen_docc,
65  int *frozen_uocc, int *order_alpha, int *order_beta,
66  int *orbspi, int nirreps);
67 // int ras_set(int nirreps, int nbfso, int freeze_core, int *orbspi,
68 // int *docc, int *socc, int *frdocc, int *fruocc,
69 // int **ras_opi, int *order, int ras_type);
70 // int ras_set2(int nirreps, int nbfso, int delete_fzdocc,
71 // int delete_restrdocc, int *orbspi,
72 // int *docc, int *socc, int *frdocc, int *fruocc,
73 // int *restrdocc, int *restruocc, int **ras_opi, int *order,
74 // int ras_type, int hoffmann, Options& options);
75 int ras_set3(int nirreps, int nmo, int *orbspi,
76  int *docc, int *socc, int *frdocc, int *fruocc,
77  int *restrdocc, int *restruocc, int **ras_opi, int *core_guess,
78  int *order, int ras_type, bool is_mcscf, Options& options);
79 void newmm_rking(double **A, int transa, double **B, int transb, double **C,
80  int num_rows, int num_links, int num_cols, double alpha, double beta);
81 double dot_block(double **A, double **B, int rows, int cols, double alpha);
82 void dirprd_block(double **A, double **B, int rows, int cols);
83 int pople(double **A, double *x, int dimen, int num_vecs, double tolerance,
84  std::string out_fname, int print_lvl);
85 void mat_print(double **A, int rows, int cols, std::string out_fname);
86 
87 void timer_init(void);
88 void timer_done(void);
89 void timer_on(const std::string& key);
90 void timer_off(const std::string& key);
91 void parallel_timer_on(const std::string& key, int thread_rank);
92 void parallel_timer_off(const std::string& key, int thread_rank);
93 void start_skip_timers();
94 void stop_skip_timers();
95 
96 void print_block(double *, int, int, FILE *);
97 
98 int david(double **A, int N, int M, double *eps, double **v, double cutoff,
99  int print);
100 
101 int* get_frzcpi();
102 int* get_frzvpi();
103 int cc_excited(const char *wfn);
104 int cc_excited(std::string wfn);
105 void free_3d_array(double ***A, int p, int q);
106 double ***init_3d_array(int p, int q, int r);
107 
108 #define MAX_RAS_SPACES 4
109 
110 // BLAS 1 Double routines
111 void C_DROT(size_t ntot, double *x, int incx, double *y, int incy,
112  double costheta, double sintheta);
113 void C_DSWAP(size_t length, double *x, int incx, double *y, int inc_y);
114 void C_DSCAL(size_t len, double alpha, double *vec, int inc);
115 void C_DCOPY(size_t length, double *x, int inc_x,
116  double *y, int inc_y);
117 void C_DAXPY(size_t length, double a, double *x, int inc_x,
118  double *y, int inc_y);
119 double C_DDOT(size_t n, double *X, int inc_x, double *Y, int inc_y);
120 double C_DNRM2(size_t n, double *X, int inc_x);
121 double C_DASUM(size_t n, double *X, int inc_x);
122 size_t C_IDAMAX(size_t n, double *X, int inc_x);
123 
124 // BLAS 2 Double routines
125 void C_DGBMV(char trans, int m, int n, int kl, int ku, double alpha, double* a, int lda, double* x, int incx, double beta, double* y, int incy);
126 void C_DGEMV(char trans, int m, int n, double alpha, double* a, int lda, double* x, int incx, double beta, double* y, int incy);
127 void C_DGER(int m, int n, double alpha, double* x, int incx, double* y, int incy, double* a, int lda);
128 void C_DSBMV(char uplo, int n, int k, double alpha, double* a, int lda, double* x, int incx, double beta, double* y, int incy);
129 void C_DSPMV(char uplo, int n, double alpha, double* ap, double* x, int incx, double beta, double* y, int incy);
130 void C_DSPR(char uplo, int n, double alpha, double* x, int incx, double* ap);
131 void C_DSPR2(char uplo, int n, double alpha, double* x, int incx, double* y, int incy, double* ap);
132 void C_DSYMV(char uplo, int n, double alpha, double* a, int lda, double* x, int incx, double beta, double* y, int incy);
133 void C_DSYR(char uplo, int n, double alpha, double* x, int incx, double* a, int lda);
134 void C_DSYR2(char uplo, int n, double alpha, double* x, int incx, double* y, int incy, double* a, int lda);
135 void C_DTBMV(char uplo, char trans, char diag, int n, int k, double* a, int lda, double* x, int incx);
136 void C_DTBSV(char uplo, char trans, char diag, int n, int k, double* a, int lda, double* x, int incx);
137 void C_DTPMV(char uplo, char trans, char diag, int n, double* ap, double* x, int incx);
138 void C_DTPSV(char uplo, char trans, char diag, int n, double* ap, double* x, int incx);
139 void C_DTRMV(char uplo, char trans, char diag, int n, double* a, int lda, double* x, int incx);
140 void C_DTRSM(char side, char uplo, char transa, char diag, int m, int n, double alpha, double* a, int lda, double* b, int ldb);
141 
142 // BLAS 3 Double routines
143 void C_DGEMM(char transa, char transb, int m, int n, int k, double alpha, double* a, int lda, double* b, int ldb, double beta, double* c, int ldc);
144 void C_DSYMM(char side, char uplo, int m, int n, double alpha, double* a, int lda, double* b, int ldb, double beta, double* c, int ldc);
145 void C_DTRMM(char side, char uplo, char transa, char diag, int m, int n, double alpha, double* a, int lda, double* b, int ldb);
146 void C_DSYRK(char uplo, char trans, int n, int k, double alpha, double* a, int lda, double beta, double* c, int ldc);
147 void C_DSYR2K(char uplo, char trans, int n, int k, double alpha, double* a, int lda, double* b, int ldb, double beta, double* c, int ldc);
148 void C_DTRSV(char uplo, char trans, char diag, int n, double* a, int lda, double* x, int incx);
149 
150 
151 // LAPACK 3.2 Double routines
152 // Sorry guys, I know its rather epic
153 int C_DBDSDC(char uplo, char compq, int n, double* d, double* e, double* u, int ldu, double* vt, int ldvt, double* q, int* iq, double* work, int* iwork);
154 int C_DBDSQR(char uplo, int n, int ncvt, int nru, int ncc, double* d, double* e, double* vt, int ldvt, double* u, int ldu, double* c, int ldc, double* work);
155 int C_DDISNA(char job, int m, int n, double* d, double* sep);
156 int C_DGBBRD(char vect, int m, int n, int ncc, int kl, int ku, double* ab, int ldab, double* d, double* e, double* q, int ldq, double* pt, int ldpt, double* c, int ldc, double* work);
157 int C_DGBCON(char norm, int n, int kl, int ku, double* ab, int ldab, int* ipiv, double anorm, double* rcond, double* work, int* iwork);
158 int C_DGBEQU(int m, int n, int kl, int ku, double* ab, int ldab, double* r, double* c, double* rowcnd, double* colcnd, double* amax);
159 int C_DGBRFS(char trans, int n, int kl, int ku, int nrhs, double* ab, int ldab, double* afb, int ldafb, int* ipiv, double* b, int ldb, double* x, int ldx, double* ferr, double* berr, double* work, int* iwork);
160 int C_DGBSV(int n, int kl, int ku, int nrhs, double* ab, int ldab, int* ipiv, double* b, int ldb);
161 int C_DGBSVX(char fact, char trans, int n, int kl, int ku, int nrhs, double* ab, int ldab, double* afb, int ldafb, int* ipiv, char equed, double* r, double* c, double* b, int ldb, double* x, int ldx, double* rcond, double* ferr, double* berr, double* work, int* iwork);
162 int C_DGBTRF(int m, int n, int kl, int ku, double* ab, int ldab, int* ipiv);
163 int C_DGBTRS(char trans, int n, int kl, int ku, int nrhs, double* ab, int ldab, int* ipiv, double* b, int ldb);
164 int C_DGEBAK(char job, char side, int n, int ilo, int ihi, double* scale, int m, double* v, int ldv);
165 int C_DGEBAL(char job, int n, double* a, int lda, int* ilo, int* ihi, double* scale);
166 int C_DGEBRD(int m, int n, double* a, int lda, double* d, double* e, double* tauq, double* taup, double* work, int lwork);
167 int C_DGECON(char norm, int n, double* a, int lda, double anorm, double* rcond, double* work, int* iwork);
168 int C_DGEEQU(int m, int n, double* a, int lda, double* r, double* c, double* rowcnd, double* colcnd, double* amax);
169 int C_DGEES(char jobvs, char sort, int n, double* a, int lda, int* sdim, double* wr, double* wi, double* vs, int ldvs, double* work, int lwork);
170 int C_DGEESX(char jobvs, char sort, char sense, int n, double* a, int lda, int* sdim, double* wr, double* wi, double* vs, int ldvs, double* rconde, double* rcondv, double* work, int lwork, int* iwork, int liwork);
171 int C_DGEEV(char jobvl, char jobvr, int n, double* a, int lda, double* wr, double* wi, double* vl, int ldvl, double* vr, int ldvr, double* work, int lwork);
172 int C_DGEEVX(char balanc, char jobvl, char jobvr, char sense, int n, double* a, int lda, double* wr, double* wi, double* vl, int ldvl, double* vr, int ldvr, int* ilo, int* ihi, double* scale, double* abnrm, double* rconde, double* rcondv, double* work, int lwork, int* iwork);
173 int C_DGEGS(char jobvsl, char jobvsr, int n, double* a, int lda, double* b, int ldb, double* alphar, double* alphai, double* beta, double* vsl, int ldvsl, double* vsr, int ldvsr, double* work, int lwork);
174 int C_DGEGV(char jobvl, char jobvr, int n, double* a, int lda, double* b, int ldb, double* alphar, double* alphai, double* beta, double* vl, int ldvl, double* vr, int ldvr, double* work, int lwork);
175 int C_DGEHRD(int n, int ilo, int ihi, double* a, int lda, double* tau, double* work, int lwork);
176 int C_DGELQF(int m, int n, double* a, int lda, double* tau, double* work, int lwork);
177 int C_DGELS(char trans, int m, int n, int nrhs, double* a, int lda, double* b, int ldb, double* work, int lwork);
178 int C_DGELSD(int m, int n, int nrhs, double* a, int lda, double* b, int ldb, double* s, double rcond, int* rank, double* work, int lwork, int* iwork);
179 int C_DGELSS(int m, int n, int nrhs, double* a, int lda, double* b, int ldb, double* s, double rcond, int* rank, double* work, int lwork);
180 int C_DGELSX(int m, int n, int nrhs, double* a, int lda, double* b, int ldb, int* jpvt, double rcond, int* rank, double* work);
181 int C_DGELSY(int m, int n, int nrhs, double* a, int lda, double* b, int ldb, int* jpvt, double rcond, int* rank, double* work, int lwork);
182 int C_DGEQLF(int m, int n, double* a, int lda, double* tau, double* work, int lwork);
183 int C_DGEQP3(int m, int n, double* a, int lda, int* jpvt, double* tau, double* work, int lwork);
184 int C_DGEQPF(int m, int n, double* a, int lda, int* jpvt, double* tau, double* work);
185 int C_DGEQRF(int m, int n, double* a, int lda, double* tau, double* work, int lwork);
186 int C_DGERFS(char trans, int n, int nrhs, double* a, int lda, double* af, int ldaf, int* ipiv, double* b, int ldb, double* x, int ldx, double* ferr, double* berr, double* work, int* iwork);
187 int C_DGERQF(int m, int n, double* a, int lda, double* tau, double* work, int lwork);
188 int C_DGESDD(char jobz, int m, int n, double* a, int lda, double* s, double* u, int ldu, double* vt, int ldvt, double* work, int lwork, int* iwork);
189 int C_DGESV(int n, int nrhs, double* a, int lda, int* ipiv, double* b, int ldb);
190 int C_DGESVX(char fact, char trans, int n, int nrhs, double* a, int lda, double* af, int ldaf, int* ipiv, char equed, double* r, double* c, double* b, int ldb, double* x, int ldx, double* rcond, double* ferr, double* berr, double* work, int* iwork);
191 int C_DGETRF(int m, int n, double* a, int lda, int* ipiv);
192 int C_DGETRI(int n, double* a, int lda, int* ipiv, double* work, int lwork);
193 int C_DGETRS(char trans, int n, int nrhs, double* a, int lda, int* ipiv, double* b, int ldb);
194 int C_DGGBAK(char job, char side, int n, int ilo, int ihi, double* lscale, double* rscale, int m, double* v, int ldv);
195 int C_DGGBAL(char job, int n, double* a, int lda, double* b, int ldb, int* ilo, int* ihi, double* lscale, double* rscale, double* work);
196 int C_DGGES(char jobvsl, char jobvsr, char sort, int n, double* a, int lda, double* b, int ldb, int* sdim, double* alphar, double* alphai, double* beta, double* vsl, int ldvsl, double* vsr, int ldvsr, double* work, int lwork);
197 int C_DGGESX(char jobvsl, char jobvsr, char sort, char sense, int n, double* a, int lda, double* b, int ldb, int* sdim, double* alphar, double* alphai, double* beta, double* vsl, int ldvsl, double* vsr, int ldvsr, double* rconde, double* rcondv, double* work, int lwork, int* iwork, int liwork);
198 int C_DGGEV(char jobvl, char jobvr, int n, double* a, int lda, double* b, int ldb, double* alphar, double* alphai, double* beta, double* vl, int ldvl, double* vr, int ldvr, double* work, int lwork);
199 int C_DGGEVX(char balanc, char jobvl, char jobvr, char sense, int n, double* a, int lda, double* b, int ldb, double* alphar, double* alphai, double* beta, double* vl, int ldvl, double* vr, int ldvr, int* ilo, int* ihi, double* lscale, double* rscale, double* abnrm, double* bbnrm, double* rconde, double* rcondv, double* work, int lwork, int* iwork);
200 int C_DGGGLM(int n, int m, int p, double* a, int lda, double* b, int ldb, double* d, double* x, double* y, double* work, int lwork);
201 int C_DGGHRD(char compq, char compz, int n, int ilo, int ihi, double* a, int lda, double* b, int ldb, double* q, int ldq, double* z, int ldz);
202 int C_DGGLSE(int m, int n, int p, double* a, int lda, double* b, int ldb, double* c, double* d, double* x, double* work, int lwork);
203 int C_DGGQRF(int n, int m, int p, double* a, int lda, double* taua, double* b, int ldb, double* taub, double* work, int lwork);
204 int C_DGGRQF(int m, int p, int n, double* a, int lda, double* taua, double* b, int ldb, double* taub, double* work, int lwork);
205 int C_DGGSVD(char jobu, char jobv, char jobq, int m, int n, int p, int* k, int* l, double* a, int lda, double* b, int ldb, double* alpha, double* beta, double* u, int ldu, double* v, int ldv, double* q, int ldq, double* work, int* iwork);
206 int C_DGGSVP(char jobu, char jobv, char jobq, int m, int p, int n, double* a, int lda, double* b, int ldb, double tola, double tolb, int* k, int* l, double* u, int ldu, double* v, int ldv, double* q, int ldq, int* iwork, double* tau, double* work);
207 int C_DGTCON(char norm, int n, double* dl, double* d, double* du, double* du2, int* ipiv, double anorm, double* rcond, double* work, int* iwork);
208 int C_DGTRFS(char trans, int n, int nrhs, double* dl, double* d, double* du, double* dlf, double* df, double* duf, double* du2, int* ipiv, double* b, int ldb, double* x, int ldx, double* ferr, double* berr, double* work, int* iwork);
209 int C_DGTSV(int n, int nrhs, double* dl, double* d, double* du, double* b, int ldb);
210 int C_DGTSVX(char fact, char trans, int n, int nrhs, double* dl, double* d, double* du, double* dlf, double* df, double* duf, double* du2, int* ipiv, double* b, int ldb, double* x, int ldx, double* rcond);
211 int C_DGTTRF(int n, double* dl, double* d, double* du, double* du2, int* ipiv);
212 int C_DGTTRS(char trans, int n, int nrhs, double* dl, double* d, double* du, double* du2, int* ipiv, double* b, int ldb);
213 int C_DHGEQZ(char job, char compq, char compz, int n, int ilo, int ihi, double* h, int ldh, double* t, int ldt, double* alphar, double* alphai, double* beta, double* q, int ldq, double* z, int ldz, double* work, int lwork);
214 int C_DHSEIN(char side, char eigsrc, char initv, int n, double* h, int ldh, double* wr, double* wi, double* vl, int ldvl, double* vr, int ldvr, int mm, int* m, double* work, int* ifaill, int* ifailr);
215 int C_DHSEQR(char job, char compz, int n, int ilo, int ihi, double* h, int ldh, double* wr, double* wi, double* z, int ldz, double* work, int lwork);
216 int C_DOPGTR(char uplo, int n, double* ap, double* tau, double* q, int ldq, double* work);
217 int C_DOPMTR(char side, char uplo, char trans, int m, int n, double* ap, double* tau, double* c, int ldc, double* work);
218 int C_DORGBR(char vect, int m, int n, int k, double* a, int lda, double* tau, double* work, int lwork);
219 int C_DORGHR(int n, int ilo, int ihi, double* a, int lda, double* tau, double* work, int lwork);
220 int C_DORGLQ(int m, int n, int k, double* a, int lda, double* tau, double* work, int lwork);
221 int C_DORGQL(int m, int n, int k, double* a, int lda, double* tau, double* work, int lwork);
222 int C_DORGQR(int m, int n, int k, double* a, int lda, double* tau, double* work, int lwork);
223 int C_DORGRQ(int m, int n, int k, double* a, int lda, double* tau, double* work, int lwork);
224 int C_DORGTR(char uplo, int n, double* a, int lda, double* tau, double* work, int lwork);
225 int C_DORMBR(char vect, char side, char trans, int m, int n, int k, double* a, int lda, double* tau, double* c, int ldc, double* work, int lwork);
226 int C_DORMHR(char side, char trans, int m, int n, int ilo, int ihi, double* a, int lda, double* tau, double* c, int ldc, double* work, int lwork);
227 int C_DORMLQ(char side, char trans, int m, int n, int k, double* a, int lda, double* tau, double* c, int ldc, double* work, int lwork);
228 int C_DORMQL(char side, char trans, int m, int n, int k, double* a, int lda, double* tau, double* c, int ldc, double* work, int lwork);
229 int C_DORMQR(char side, char trans, int m, int n, int k, double* a, int lda, double* tau, double* c, int ldc, double* work, int lwork);
230 int C_DORMR3(char side, char trans, int m, int n, int k, int l, double* a, int lda, double* tau, double* c, int ldc, double* work);
231 int C_DORMRQ(char side, char trans, int m, int n, int k, double* a, int lda, double* tau, double* c, int ldc, double* work, int lwork);
232 int C_DORMRZ(char side, char trans, int m, int n, int k, int l, double* a, int lda, double* tau, double* c, int ldc, double* work, int lwork);
233 int C_DORMTR(char side, char uplo, char trans, int m, int n, double* a, int lda, double* tau, double* c, int ldc, double* work, int lwork);
234 int C_DPBCON(char uplo, int n, int kd, double* ab, int ldab, double anorm, double* rcond, double* work, int* iwork);
235 int C_DPBEQU(char uplo, int n, int kd, double* ab, int ldab, double* s, double* scond, double* amax);
236 int C_DPBRFS(char uplo, int n, int kd, int nrhs, double* ab, int ldab, double* afb, int ldafb, double* b, int ldb, double* x, int ldx, double* ferr, double* berr, double* work, int* iwork);
237 int C_DPBSTF(char uplo, int n, int kd, double* ab, int ldab);
238 int C_DPBSV(char uplo, int n, int kd, int nrhs, double* ab, int ldab, double* b, int ldb);
239 int C_DPBSVX(char fact, char uplo, int n, int kd, int nrhs, double* ab, int ldab, double* afb, int ldafb, char equed, double* s, double* b, int ldb, double* x, int ldx, double* rcond, double* ferr, double* berr, double* work, int* iwork);
240 int C_DPBTRF(char uplo, int n, int kd, double* ab, int ldab);
241 int C_DPBTRS(char uplo, int n, int kd, int nrhs, double* ab, int ldab, double* b, int ldb);
242 int C_DPOCON(char uplo, int n, double* a, int lda, double anorm, double* rcond, double* work, int* iwork);
243 int C_DPOEQU(int n, double* a, int lda, double* s, double* scond, double* amax);
244 int C_DPORFS(char uplo, int n, int nrhs, double* a, int lda, double* af, int ldaf, double* b, int ldb, double* x, int ldx, double* ferr, double* berr, double* work, int* iwork);
245 int C_DPOSV(char uplo, int n, int nrhs, double* a, int lda, double* b, int ldb);
246 int C_DPOSVX(char fact, char uplo, int n, int nrhs, double* a, int lda, double* af, int ldaf, char equed, double* s, double* b, int ldb, double* x, int ldx, double* rcond, double* ferr, double* berr, double* work, int* iwork);
247 int C_DPOTRF(char uplo, int n, double* a, int lda);
248 int C_DPOTRI(char uplo, int n, double* a, int lda);
249 int C_DPOTRS(char uplo, int n, int nrhs, double* a, int lda, double* b, int ldb);
250 int C_DPPCON(char uplo, int n, double* ap, double anorm, double* rcond, double* work, int* iwork);
251 int C_DPPEQU(char uplo, int n, double* ap, double* s, double* scond, double* amax);
252 int C_DPPRFS(char uplo, int n, int nrhs, double* ap, double* afp, double* b, int ldb, double* x, int ldx, double* ferr, double* berr, double* work, int* iwork);
253 int C_DPPSV(char uplo, int n, int nrhs, double* ap, double* b, int ldb);
254 int C_DPPSVX(char fact, char uplo, int n, int nrhs, double* ap, double* afp, char equed, double* s, double* b, int ldb, double* x, int ldx, double* rcond, double* ferr, double* berr, double* work, int* iwork);
255 int C_DPPTRF(char uplo, int n, double* ap);
256 int C_DPPTRI(char uplo, int n, double* ap);
257 int C_DPPTRS(char uplo, int n, int nrhs, double* ap, double* b, int ldb);
258 int C_DPTCON(int n, double* d, double* e, double anorm, double* rcond, double* work);
259 int C_DPTEQR(char compz, int n, double* d, double* e, double* z, int ldz, double* work);
260 int C_DPTRFS(int n, int nrhs, double* d, double* e, double* df, double* ef, double* b, int ldb, double* x, int ldx, double* ferr, double* berr, double* work);
261 int C_DPTSV(int n, int nrhs, double* d, double* e, double* b, int ldb);
262 int C_DPTSVX(char fact, int n, int nrhs, double* d, double* e, double* df, double* ef, double* b, int ldb, double* x, int ldx, double* rcond, double* ferr, double* berr, double* work);
263 int C_DPTTRF(int n, double* d, double* e);
264 int C_DPTTRS(int n, int nrhs, double* d, double* e, double* b, int ldb);
265 int C_DSBEV(char jobz, char uplo, int n, int kd, double* ab, int ldab, double* w, double* z, int ldz, double* work);
266 int C_DSBEVD(char jobz, char uplo, int n, int kd, double* ab, int ldab, double* w, double* z, int ldz, double* work, int lwork, int* iwork, int liwork);
267 int C_DSBEVX(char jobz, char range, char uplo, int n, int kd, double* ab, int ldab, double* q, int ldq, double vl, double vu, int il, int iu, double abstol, int* m, double* w, double* z, int ldz, double* work, int* iwork, int* ifail);
268 int C_DSBGST(char vect, char uplo, int n, int ka, int kb, double* ab, int ldab, double* bb, int ldbb, double* x, int ldx, double* work);
269 int C_DSBGV(char jobz, char uplo, int n, int ka, int kb, double* ab, int ldab, double* bb, int ldbb, double* w, double* z, int ldz, double* work);
270 int C_DSBGVD(char jobz, char uplo, int n, int ka, int kb, double* ab, int ldab, double* bb, int ldbb, double* w, double* z, int ldz, double* work, int lwork, int* iwork, int liwork);
271 int C_DSBGVX(char jobz, char range, char uplo, int n, int ka, int kb, double* ab, int ldab, double* bb, int ldbb, double* q, int ldq, double vl, double vu, int il, int iu, double abstol, int* m, double* w, double* z, int ldz, double* work, int* iwork, int* ifail);
272 int C_DSBTRD(char vect, char uplo, int n, int kd, double* ab, int ldab, double* d, double* e, double* q, int ldq, double* work);
273 int C_DSGESV(int n, int nrhs, double* a, int lda, int* ipiv, double* b, int ldb, double* x, int ldx, double* work, int* iter);
274 int C_DSPCON(char uplo, int n, double* ap, int* ipiv, double anorm, double* rcond, double* work, int* iwork);
275 int C_DSPEV(char jobz, char uplo, int n, double* ap, double* w, double* z, int ldz, double* work);
276 int C_DSPEVD(char jobz, char uplo, int n, double* ap, double* w, double* z, int ldz, double* work, int lwork, int* iwork, int liwork);
277 int C_DSPEVX(char jobz, char range, char uplo, int n, double* ap, double vl, double vu, int il, int iu, double abstol, int* m, double* w, double* z, int ldz, double* work, int* iwork, int* ifail);
278 int C_DSPGST(int itype, char uplo, int n, double* ap, double* bp);
279 int C_DSPGV(int itype, char jobz, char uplo, int n, double* ap, double* bp, double* w, double* z, int ldz, double* work);
280 int C_DSPGVD(int itype, char jobz, char uplo, int n, double* ap, double* bp, double* w, double* z, int ldz, double* work, int lwork, int* iwork, int liwork);
281 int C_DSPGVX(int itype, char jobz, char range, char uplo, int n, double* ap, double* bp, double vl, double vu, int il, int iu, double abstol, int* m, double* w, double* z, int ldz, double* work, int* iwork, int* ifail);
282 int C_DSPRFS(char uplo, int n, int nrhs, double* ap, double* afp, int* ipiv, double* b, int ldb, double* x, int ldx, double* ferr, double* berr, double* work, int* iwork);
283 int C_DSPSV(char uplo, int n, int nrhs, double* ap, int* ipiv, double* b, int ldb);
284 int C_DSPSVX(char fact, char uplo, int n, int nrhs, double* ap, double* afp, int* ipiv, double* b, int ldb, double* x, int ldx, double* rcond);
285 int C_DSPTRD(char uplo, int n, double* ap, double* d, double* e, double* tau);
286 int C_DSPTRF(char uplo, int n, double* ap, int* ipiv);
287 int C_DSPTRI(char uplo, int n, double* ap, int* ipiv, double* work);
288 int C_DSPTRS(char uplo, int n, int nrhs, double* ap, int* ipiv, double* b, int ldb);
289 int C_DSTEBZ(char range, char order, int n, double vl, double vu, int il, int iu, double abstol, double* d, double* e, int* m, int* nsplit, double* w, int* iblock, int* isplit, double* work, int* iwork);
290 int C_DSTEDC(char compz, int n, double* d, double* e, double* z, int ldz, double* work, int lwork, int* iwork, int liwork);
291 int C_DSTEGR(char jobz, char range, int n, double* d, double* e, double vl, double vu, int il, int iu, double abstol, int* m, double* w, double* z, int ldz, int* isuppz, double* work, int lwork, int* iwork, int liwork);
292 int C_DSTEIN(int n, double* d, double* e, int m, double* w, int* iblock, int* isplit, double* z, int ldz, double* work, int* iwork, int* ifail);
293 int C_DSTEQR(char compz, int n, double* d, double* e, double* z, int ldz, double* work);
294 int C_DSTERF(int n, double* d, double* e);
295 int C_DSTEV(char jobz, int n, double* d, double* e, double* z, int ldz, double* work);
296 int C_DSTEVD(char jobz, int n, double* d, double* e, double* z, int ldz, double* work, int lwork, int* iwork, int liwork);
297 int C_DSTEVR(char jobz, char range, int n, double* d, double* e, double vl, double vu, int il, int iu, double abstol, int* m, double* w, double* z, int ldz, int* isuppz, double* work, int lwork, int* iwork, int liwork);
298 int C_DSTEVX(char jobz, char range, int n, double* d, double* e, double vl, double vu, int il, int iu, double abstol, int* m, double* w, double* z, int ldz, double* work, int* iwork, int* ifail);
299 int C_DSYCON(char uplo, int n, double* a, int lda, int* ipiv, double anorm, double* rcond, double* work, int* iwork);
300 int C_DSYEV(char jobz, char uplo, int n, double* a, int lda, double* w, double* work, int lwork);
301 int C_DSYEVD(char jobz, char uplo, int n, double* a, int lda, double* w, double* work, int lwork, int* iwork, int liwork);
302 int C_DSYEVR(char jobz, char range, char uplo, int n, double* a, int lda, double vl, double vu, int il, int iu, double abstol, int* m, double* w, double* z, int ldz, int* isuppz, double* work, int lwork, int* iwork, int liwork);
303 int C_DSYEVX(char jobz, char range, char uplo, int n, double* a, int lda, double vl, double vu, int il, int iu, double abstol, int* m, double* w, double* z, int ldz, double* work, int lwork, int* iwork, int* ifail);
304 int C_DSYGST(int itype, char uplo, int n, double* a, int lda, double* b, int ldb);
305 int C_DSYGV(int itype, char jobz, char uplo, int n, double* a, int lda, double* b, int ldb, double* w, double* work, int lwork);
306 int C_DSYGVD(int itype, char jobz, char uplo, int n, double* a, int lda, double* b, int ldb, double* w, double* work, int lwork, int* iwork, int liwork);
307 int C_DSYGVX(int itype, char jobz, char range, char uplo, int n, double* a, int lda, double* b, int ldb, double vl, double vu, int il, int iu, double abstol, int* m, double* w, double* z, int ldz, double* work, int lwork, int* iwork, int* ifail);
308 int C_DSYRFS(char uplo, int n, int nrhs, double* a, int lda, double* af, int ldaf, int* ipiv, double* b, int ldb, double* x, int ldx, double* ferr, double* berr, double* work, int* iwork);
309 int C_DSYSV(char uplo, int n, int nrhs, double* a, int lda, int* ipiv, double* b, int ldb, double* work, int lwork);
310 int C_DSYSVX(char fact, char uplo, int n, int nrhs, double* a, int lda, double* af, int ldaf, int* ipiv, double* b, int ldb, double* x, int ldx, double* rcond);
311 int C_DSYTRD(char uplo, int n, double* a, int lda, double* d, double* e, double* tau, double* work, int lwork);
312 int C_DSYTRF(char uplo, int n, double* a, int lda, int* ipiv, double* work, int lwork);
313 int C_DSYTRI(char uplo, int n, double* a, int lda, int* ipiv, double* work);
314 int C_DSYTRS(char uplo, int n, int nrhs, double* a, int lda, int* ipiv, double* b, int ldb);
315 int C_DTBCON(char norm, char uplo, char diag, int n, int kd, double* ab, int ldab, double* rcond, double* work, int* iwork);
316 int C_DTBRFS(char uplo, char trans, char diag, int n, int kd, int nrhs, double* ab, int ldab, double* b, int ldb, double* x, int ldx, double* ferr, double* berr, double* work, int* iwork);
317 int C_DTBTRS(char uplo, char trans, char diag, int n, int kd, int nrhs, double* ab, int ldab, double* b, int ldb);
318 int C_DTGEVC(char side, char howmny, int n, double* s, int lds, double* p, int ldp, double* vl, int ldvl, double* vr, int ldvr, int mm, int* m, double* work);
319 int C_DTGEXC(int n, double* a, int lda, double* b, int ldb, double* q, int ldq, double* z, int ldz, int* ifst, int* ilst, double* work, int lwork);
320 int C_DTGSEN(int ijob, int n, double* a, int lda, double* b, int ldb, double* alphar, double* alphai, double* beta, double* q, int ldq, double* z, int ldz, int* m, double* pl, double* pr, double* dif, double* work, int lwork, int* iwork, int liwork);
321 int C_DTGSJA(char jobu, char jobv, char jobq, int m, int p, int n, int k, int l, double* a, int lda, double* b, int ldb, double tola, double tolb, double* alpha, double* beta, double* u, int ldu, double* v, int ldv, double* q, int ldq, double* work, int* ncycle);
322 int C_DTGSNA(char job, char howmny, int n, double* a, int lda, double* b, int ldb, double* vl, int ldvl, double* vr, int ldvr, double* s, double* dif, int mm, int* m, double* work, int lwork, int* iwork);
323 int C_DTGSYL(char trans, int ijob, int m, int n, double* a, int lda, double* b, int ldb, double* c, int ldc, double* d, int ldd, double* e, int lde, double* f, int ldf, double* dif, double* scale, double* work, int lwork, int* iwork);
324 int C_DTPCON(char norm, char uplo, char diag, int n, double* ap, double* rcond, double* work, int* iwork);
325 int C_DTPRFS(char uplo, char trans, char diag, int n, int nrhs, double* ap, double* b, int ldb, double* x, int ldx, double* ferr, double* berr, double* work, int* iwork);
326 int C_DTPTRI(char uplo, char diag, int n, double* ap);
327 int C_DTPTRS(char uplo, char trans, char diag, int n, int nrhs, double* ap, double* b, int ldb);
328 int C_DTRCON(char norm, char uplo, char diag, int n, double* a, int lda, double* rcond, double* work, int* iwork);
329 int C_DTREVC(char side, char howmny, int n, double* t, int ldt, double* vl, int ldvl, double* vr, int ldvr, int mm, int* m, double* work);
330 int C_DTREXC(char compq, int n, double* t, int ldt, double* q, int ldq, int* ifst, int* ilst, double* work);
331 int C_DTRRFS(char uplo, char trans, char diag, int n, int nrhs, double* a, int lda, double* b, int ldb, double* x, int ldx, double* ferr, double* berr, double* work, int* iwork);
332 int C_DTRSEN(char job, char compq, int n, double* t, int ldt, double* q, int ldq, double* wr, double* wi, int* m, double* s, double* sep, double* work, int lwork, int* iwork, int liwork);
333 int C_DTRSNA(char job, char howmny, int n, double* t, int ldt, double* vl, int ldvl, double* vr, int ldvr, double* s, double* sep, int mm, int* m, double* work, int ldwork, int* iwork);
334 int C_DTRSYL(char trana, char tranb, int isgn, int m, int n, double* a, int lda, double* b, int ldb, double* c, int ldc, double* scale);
335 int C_DTRTRI(char uplo, char diag, int n, double* a, int lda);
336 int C_DTRTRS(char uplo, char trans, char diag, int n, int nrhs, double* a, int lda, double* b, int ldb);
337 int C_DTZRQF(int m, int n, double* a, int lda, double* tau);
338 int C_DTZRZF(int m, int n, double* a, int lda, double* tau, double* work, int lwork);
339 
340 
341 }
342 
343 #endif /* _psi_src_lib_libqt_qt_h */
int C_DORMTR(char side, char uplo, char trans, int m, int n, double *a, int lda, double *tau, double *c, int ldc, double *work, int lwork)
Definition: lapack_intfc.cc:9198
int C_DGGSVP(char jobu, char jobv, char jobq, int m, int p, int n, double *a, int lda, double *b, int ldb, double tola, double tolb, int *k, int *l, double *u, int ldu, double *v, int ldv, double *q, int ldq, int *iwork, double *tau, double *work)
Definition: lapack_intfc.cc:6540
size_t C_IDAMAX(size_t length, double *x, int inc_x)
Definition: blas_intfc.cc:318
int C_DGGESX(char jobvsl, char jobvsr, char sort, char sense, int n, double *a, int lda, double *b, int ldb, int *sdim, double *alphar, double *alphai, double *beta, double *vsl, int ldvsl, double *vsr, int ldvsr, double *rconde, double *rcondv, double *work, int lwork, int *iwork, int liwork)
Definition: lapack_intfc.cc:5191
int C_DSPTRD(char uplo, int n, double *ap, double *d, double *e, double *tau)
Definition: lapack_intfc.cc:14095
int C_DSYTRF(char uplo, int n, double *a, int lda, int *ipiv, double *work, int lwork)
Definition: lapack_intfc.cc:17129
int C_DORGTR(char uplo, int n, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:8312
int C_DORMR3(char side, char trans, int m, int n, int k, int l, double *a, int lda, double *tau, double *c, int ldc, double *work)
Definition: lapack_intfc.cc:8904
uint64_t fact(int n)
Definition: solidharmonics.cc:54
int C_DORMBR(char vect, char side, char trans, int m, int n, int k, double *a, int lda, double *tau, double *c, int ldc, double *work, int lwork)
Definition: lapack_intfc.cc:8428
int C_DORGQL(int m, int n, int k, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:8114
void C_DSYRK(char uplo, char trans, int n, int k, double alpha, double *a, int lda, double beta, double *c, int ldc)
Definition: blas_intfc23.cc:1599
void C_DSPMV(char uplo, int n, double alpha, double *ap, double *x, int incx, double beta, double *y, int incy)
Definition: blas_intfc23.cc:728
int C_DPPRFS(char uplo, int n, int nrhs, double *ap, double *afp, double *b, int ldb, double *x, int ldx, double *ferr, double *berr, double *work, int *iwork)
Definition: lapack_intfc.cc:10827
int C_DGELSY(int m, int n, int nrhs, double *a, int lda, double *b, int ldb, int *jpvt, double rcond, int *rank, double *work, int lwork)
Definition: lapack_intfc.cc:3521
int C_DTGEVC(char side, char howmny, int n, double *s, int lds, double *p, int ldp, double *vl, int ldvl, double *vr, int ldvr, int mm, int *m, double *work)
Definition: lapack_intfc.cc:17691
int C_DTPRFS(char uplo, char trans, char diag, int n, int nrhs, double *ap, double *b, int ldb, double *x, int ldx, double *ferr, double *berr, double *work, int *iwork)
Definition: lapack_intfc.cc:19000
int C_DSYGV(int itype, char jobz, char uplo, int n, double *a, int lda, double *b, int ldb, double *w, double *work, int lwork)
Definition: lapack_intfc.cc:16194
int C_DSBEVD(char jobz, char uplo, int n, int kd, double *ab, int ldab, double *w, double *z, int ldz, double *work, int lwork, int *iwork, int liwork)
Definition: lapack_intfc.cc:12000
int C_DORMRQ(char side, char trans, int m, int n, int k, double *a, int lda, double *tau, double *c, int ldc, double *work, int lwork)
Definition: lapack_intfc.cc:8998
int C_DSPTRF(char uplo, int n, double *ap, int *ipiv)
Definition: lapack_intfc.cc:14198
double factorial(int n)
Definition: probabil.cc:75
double C_DNRM2(size_t length, double *x, int inc_x)
Definition: blas_intfc.cc:260
int C_DORMRZ(char side, char trans, int m, int n, int k, int l, double *a, int lda, double *tau, double *c, int ldc, double *work, int lwork)
Definition: lapack_intfc.cc:9103
int C_DGBBRD(char vect, int m, int n, int ncc, int kl, int ku, double *ab, int ldab, double *d, double *e, double *q, int ldq, double *pt, int ldpt, double *c, int ldc, double *work)
Definition: lapack_intfc.cc:656
int C_DSYTRD(char uplo, int n, double *a, int lda, double *d, double *e, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:17010
int C_DTREXC(char compq, int n, double *t, int ldt, double *q, int ldq, int *ifst, int *ilst, double *work)
Definition: lapack_intfc.cc:19415
void diag(void)
Definition: diag.cc:137
void schmidt(double **A, int rows, int cols, std::string out_fname)
Definition: schmidt.cc:60
int C_DGGLSE(int m, int n, int p, double *a, int lda, double *b, int ldb, double *c, double *d, double *x, double *work, int lwork)
Definition: lapack_intfc.cc:5909
int C_DPTRFS(int n, int nrhs, double *d, double *e, double *df, double *ef, double *b, int ldb, double *x, int ldx, double *ferr, double *berr, double *work)
Definition: lapack_intfc.cc:11516
int C_DGBRFS(char trans, int n, int kl, int ku, int nrhs, double *ab, int ldab, double *afb, int ldafb, int *ipiv, double *b, int ldb, double *x, int ldx, double *ferr, double *berr, double *work, int *iwork)
Definition: lapack_intfc.cc:912
int schmidt_add(double **A, int rows, int cols, double *v)
Definition: libqt/schmidt_add.cc:62
int C_DSTEVD(char jobz, int n, double *d, double *e, double *z, int ldz, double *work, int lwork, int *iwork, int liwork)
Definition: lapack_intfc.cc:15097
int C_DPBRFS(char uplo, int n, int kd, int nrhs, double *ab, int ldab, double *afb, int ldafb, double *b, int ldb, double *x, int ldx, double *ferr, double *berr, double *work, int *iwork)
Definition: lapack_intfc.cc:9424
int C_DGBCON(char norm, int n, int kl, int ku, double *ab, int ldab, int *ipiv, double anorm, double *rcond, double *work, int *iwork)
Definition: lapack_intfc.cc:727
int C_DGECON(char norm, int n, double *a, int lda, double anorm, double *rcond, double *work, int *iwork)
Definition: lapack_intfc.cc:1756
int C_DSPEV(char jobz, char uplo, int n, double *ap, double *w, double *z, int ldz, double *work)
Definition: lapack_intfc.cc:12959
int C_DGBTRF(int m, int n, int kl, int ku, double *ab, int ldab, int *ipiv)
Definition: lapack_intfc.cc:1339
int C_DSBEVX(char jobz, char range, char uplo, int n, int kd, double *ab, int ldab, double *q, int ldq, double vl, double vu, int il, int iu, double abstol, int *m, double *w, double *z, int ldz, double *work, int *iwork, int *ifail)
Definition: lapack_intfc.cc:12148
int C_DSYTRI(char uplo, int n, double *a, int lda, int *ipiv, double *work)
Definition: lapack_intfc.cc:17186
int C_DGESDD(char jobz, int m, int n, double *a, int lda, double *s, double *u, int ldu, double *vt, int ldvt, double *work, int lwork, int *iwork)
Definition: lapack_intfc.cc:4144
int C_DSYCON(char uplo, int n, double *a, int lda, int *ipiv, double anorm, double *rcond, double *work, int *iwork)
Definition: lapack_intfc.cc:15478
int cc_excited(const char *wfn)
Definition: cc_excited.cc:55
int C_DSYGVD(int itype, char jobz, char uplo, int n, double *a, int lda, double *b, int ldb, double *w, double *work, int lwork, int *iwork, int liwork)
Definition: lapack_intfc.cc:16335
int C_DORGHR(int n, int ilo, int ihi, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:7981
void print_block(double *, int, int, FILE *)
double df[MAX_DF]
Definition: wavefunction.cc:61
void C_DSPR2(char uplo, int n, double alpha, double *x, int incx, double *y, int incy, double *ap)
Definition: blas_intfc23.cc:909
int C_DPPTRS(char uplo, int n, int nrhs, double *ap, double *b, int ldb)
Definition: lapack_intfc.cc:11290
void normalize(double **A, int rows, int cols)
Definition: normalize.cc:59
int C_DBDSDC(char uplo, char compq, int n, double *d, double *e, double *u, int ldu, double *vt, int ldvt, double *q, int *iq, double *work, int *iwork)
Definition: lapack_intfc.cc:352
int C_DHGEQZ(char job, char compq, char compz, int n, int ilo, int ihi, double *h, int ldh, double *t, int ldt, double *alphar, double *alphai, double *beta, double *q, int ldq, double *z, int ldz, double *work, int lwork)
Definition: lapack_intfc.cc:7304
void C_DTRMV(char uplo, char trans, char diag, int n, double *a, int lda, double *x, int incx)
Definition: blas_intfc23.cc:2336
int C_DGBEQU(int m, int n, int kl, int ku, double *ab, int ldab, double *r, double *c, double *rowcnd, double *colcnd, double *amax)
Definition: lapack_intfc.cc:807
double ** u
Definition: dx_write.cc:57
void dx_write(std::shared_ptr< Wavefunction > wfn, Options &options, double **D)
Definition: dx_write.cc:62
int C_DGGEV(char jobvl, char jobvr, int n, double *a, int lda, double *b, int ldb, double *alphar, double *alphai, double *beta, double *vl, int ldvl, double *vr, int ldvr, double *work, int lwork)
Definition: lapack_intfc.cc:5325
int C_DSYGVX(int itype, char jobz, char range, char uplo, int n, double *a, int lda, double *b, int ldb, double vl, double vu, int il, int iu, double abstol, int *m, double *w, double *z, int ldz, double *work, int lwork, int *iwork, int *ifail)
Definition: lapack_intfc.cc:16511
int C_DGEEVX(char balanc, char jobvl, char jobvr, char sense, int n, double *a, int lda, double *wr, double *wi, double *vl, int ldvl, double *vr, int ldvr, int *ilo, int *ihi, double *scale, double *abnrm, double *rconde, double *rcondv, double *work, int lwork, int *iwork)
Definition: lapack_intfc.cc:2425
int C_DPBTRF(char uplo, int n, int kd, double *ab, int ldab)
Definition: lapack_intfc.cc:9934
void C_DAXPY(size_t length, double a, double *x, int inc_x, double *y, int inc_y)
Definition: blas_intfc.cc:127
int C_DSGESV(int n, int nrhs, double *a, int lda, int *ipiv, double *b, int ldb, double *x, int ldx, double *work, int *iter)
Definition: lapack_intfc.cc:12832
int C_DGGBAL(char job, int n, double *a, int lda, double *b, int ldb, int *ilo, int *ihi, double *lscale, double *rscale, double *work)
Definition: lapack_intfc.cc:4787
int C_DSBTRD(char vect, char uplo, int n, int kd, double *ab, int ldab, double *d, double *e, double *q, int ldq, double *work)
Definition: lapack_intfc.cc:12715
int C_DTREVC(char side, char howmny, int n, double *t, int ldt, double *vl, int ldvl, double *vr, int ldvr, int mm, int *m, double *work)
Definition: lapack_intfc.cc:19338
int C_DPOSV(char uplo, int n, int nrhs, double *a, int lda, double *b, int ldb)
Definition: lapack_intfc.cc:10269
int C_DSPCON(char uplo, int n, double *ap, int *ipiv, double anorm, double *rcond, double *work, int *iwork)
Definition: lapack_intfc.cc:12891
int C_DPOTRF(char uplo, int n, double *a, int lda)
Definition: lapack_intfc.cc:10527
int C_DPBCON(char uplo, int n, int kd, double *ab, int ldab, double anorm, double *rcond, double *work, int *iwork)
Definition: lapack_intfc.cc:9261
int C_DSPSVX(char fact, char uplo, int n, int nrhs, double *ap, double *afp, int *ipiv, double *b, int ldb, double *x, int ldx, double *rcond)
Definition: lapack_intfc.cc:14004
int C_DTPTRI(char uplo, char diag, int n, double *ap)
Definition: lapack_intfc.cc:19064
int C_DTPCON(char norm, char uplo, char diag, int n, double *ap, double *rcond, double *work, int *iwork)
Definition: lapack_intfc.cc:18909
int C_DPTEQR(char compz, int n, double *d, double *e, double *z, int ldz, double *work)
Definition: lapack_intfc.cc:11435
int C_DOPGTR(char uplo, int n, double *ap, double *tau, double *q, int ldq, double *work)
Definition: lapack_intfc.cc:7746
int C_DGTSVX(char fact, char trans, int n, int nrhs, double *dl, double *d, double *du, double *dlf, double *df, double *duf, double *du2, int *ipiv, double *b, int ldb, double *x, int ldx, double *rcond)
Definition: lapack_intfc.cc:6966
int C_DGELSX(int m, int n, int nrhs, double *a, int lda, double *b, int ldb, int *jpvt, double rcond, int *rank, double *work)
Definition: lapack_intfc.cc:3393
int C_DORMLQ(char side, char trans, int m, int n, int k, double *a, int lda, double *tau, double *c, int ldc, double *work, int lwork)
Definition: lapack_intfc.cc:8619
int C_DGGRQF(int m, int p, int n, double *a, int lda, double *taua, double *b, int ldb, double *taub, double *work, int lwork)
Definition: lapack_intfc.cc:6186
int C_DTGSYL(char trans, int ijob, int m, int n, double *a, int lda, double *b, int ldb, double *c, int ldc, double *d, int ldd, double *e, int lde, double *f, int ldf, double *dif, double *scale, double *work, int lwork, int *iwork)
Definition: lapack_intfc.cc:18845
int C_DPOSVX(char fact, char uplo, int n, int nrhs, double *a, int lda, double *af, int ldaf, char equed, double *s, double *b, int ldb, double *x, int ldx, double *rcond, double *ferr, double *berr, double *work, int *iwork)
Definition: lapack_intfc.cc:10470
int C_DSTEVR(char jobz, char range, int n, double *d, double *e, double vl, double vu, int il, int iu, double abstol, int *m, double *w, double *z, int ldz, int *isuppz, double *work, int lwork, int *iwork, int liwork)
Definition: lapack_intfc.cc:15292
void C_DSBMV(char uplo, int n, int k, double alpha, double *a, int lda, double *x, int incx, double beta, double *y, int incy)
Definition: blas_intfc23.cc:630
int david(double **A, int N, int M, double *eps, double **v, double cutoff, int print)
Definition: david.cc:75
int C_DSTEDC(char compz, int n, double *d, double *e, double *z, int ldz, double *work, int lwork, int *iwork, int liwork)
Definition: lapack_intfc.cc:14590
int C_DGETRS(char trans, int n, int nrhs, double *a, int lda, int *ipiv, double *b, int ldb)
Definition: lapack_intfc.cc:4615
int nao
Definition: dx_write.cc:56
int C_DSYEVD(char jobz, char uplo, int n, double *a, int lda, double *w, double *work, int lwork, int *iwork, int liwork)
Definition: lapack_intfc.cc:15661
int C_DPOTRS(char uplo, int n, int nrhs, double *a, int lda, double *b, int ldb)
Definition: lapack_intfc.cc:10623
int C_DGEQLF(int m, int n, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:3598
void C_DTBMV(char uplo, char trans, char diag, int n, int k, double *a, int lda, double *x, int incx)
Definition: blas_intfc23.cc:1743
int C_DPBSTF(char uplo, int n, int kd, double *ab, int ldab)
Definition: lapack_intfc.cc:9520
void C_DSPR(char uplo, int n, double alpha, double *x, int incx, double *ap)
Definition: blas_intfc23.cc:813
int C_DPPTRI(char uplo, int n, double *ap)
Definition: lapack_intfc.cc:11238
int C_DSPEVD(char jobz, char uplo, int n, double *ap, double *w, double *z, int ldz, double *work, int lwork, int *iwork, int liwork)
Definition: lapack_intfc.cc:13064
int C_DGEGS(char jobvsl, char jobvsr, int n, double *a, int lda, double *b, int ldb, double *alphar, double *alphai, double *beta, double *vsl, int ldvsl, double *vsr, int ldvsr, double *work, int lwork)
Definition: lapack_intfc.cc:2560
void C_DSYR(char uplo, int n, double alpha, double *x, int incx, double *a, int lda)
Definition: blas_intfc23.cc:1237
void C_DTPSV(char uplo, char trans, char diag, int n, double *ap, double *x, int incx)
Definition: blas_intfc23.cc:2099
int C_DGERQF(int m, int n, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:4007
int C_DSTEQR(char compz, int n, double *d, double *e, double *z, int ldz, double *work)
Definition: lapack_intfc.cc:14908
int C_DSPGVX(int itype, char jobz, char range, char uplo, int n, double *ap, double *bp, double vl, double vu, int il, int iu, double abstol, int *m, double *w, double *z, int ldz, double *work, int *iwork, int *ifail)
Definition: lapack_intfc.cc:13632
int C_DSYRFS(char uplo, int n, int nrhs, double *a, int lda, double *af, int ldaf, int *ipiv, double *b, int ldb, double *x, int ldx, double *ferr, double *berr, double *work, int *iwork)
Definition: lapack_intfc.cc:16610
void timer_init(void)
Definition: timer.cc:981
int C_DGTSV(int n, int nrhs, double *dl, double *d, double *du, double *b, int ldb)
Definition: lapack_intfc.cc:6785
int C_DGEQPF(int m, int n, double *a, int lda, int *jpvt, double *tau, double *work)
Definition: lapack_intfc.cc:3762
double C_DASUM(size_t length, double *x, int inc_x)
Definition: blas_intfc.cc:289
int C_DTRTRI(char uplo, char diag, int n, double *a, int lda)
Definition: lapack_intfc.cc:20033
void C_DROT(size_t length, double *x, int inc_x, double *y, int inc_y, double costheta, double sintheta)
Definition: blas_intfc.cc:201
double combinations(int n, int k)
Definition: probabil.cc:51
int C_DGGQRF(int n, int m, int p, double *a, int lda, double *taua, double *b, int ldb, double *taub, double *work, int lwork)
Definition: lapack_intfc.cc:6048
int C_DSPTRI(char uplo, int n, double *ap, int *ipiv, double *work)
Definition: lapack_intfc.cc:14253
void C_DSYR2(char uplo, int n, double alpha, double *x, int incx, double *y, int incy, double *a, int lda)
Definition: blas_intfc23.cc:1336
void newmm_rking(double **A, int transa, double **B, int transb, double **C, int num_rows, int num_links, int num_cols, double alpha, double beta)
Definition: newmm_rking.cc:72
int C_DGESVX(char fact, char trans, int n, int nrhs, double *a, int lda, double *af, int ldaf, int *ipiv, char equed, double *r, double *c, double *b, int ldb, double *x, int ldx, double *rcond, double *ferr, double *berr, double *work, int *iwork)
Definition: lapack_intfc.cc:4444
void timer_on(const std::string &key)
Definition: timer.cc:1060
int C_DSTEBZ(char range, char order, int n, double vl, double vu, int il, int iu, double abstol, double *d, double *e, int *m, int *nsplit, double *w, int *iblock, int *isplit, double *work, int *iwork)
Definition: lapack_intfc.cc:14471
int C_DDISNA(char job, int m, int n, double *d, double *sep)
Definition: lapack_intfc.cc:561
int C_DSTERF(int n, double *d, double *e)
Definition: lapack_intfc.cc:14948
int C_DPTTRS(int n, int nrhs, double *d, double *e, double *b, int ldb)
Definition: lapack_intfc.cc:11811
int C_DGELSD(int m, int n, int nrhs, double *a, int lda, double *b, int ldb, double *s, double rcond, int *rank, double *work, int lwork, int *iwork)
Definition: lapack_intfc.cc:3193
void C_DSYMV(char uplo, int n, double alpha, double *a, int lda, double *x, int incx, double beta, double *y, int incy)
Definition: blas_intfc23.cc:1149
int C_DTZRZF(int m, int n, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:20286
int C_DGGSVD(char jobu, char jobv, char jobq, int m, int n, int p, int *k, int *l, double *a, int lda, double *b, int ldb, double *alpha, double *beta, double *u, int ldu, double *v, int ldv, double *q, int ldq, double *work, int *iwork)
Definition: lapack_intfc.cc:6402
int C_DGEQRF(int m, int n, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:3837
int C_DGEEV(char jobvl, char jobvr, int n, double *a, int lda, double *wr, double *wi, double *vl, int ldvl, double *vr, int ldvr, double *work, int lwork)
Definition: lapack_intfc.cc:2236
int C_DGGEVX(char balanc, char jobvl, char jobvr, char sense, int n, double *a, int lda, double *b, int ldb, double *alphar, double *alphai, double *beta, double *vl, int ldvl, double *vr, int ldvr, int *ilo, int *ihi, double *lscale, double *rscale, double *abnrm, double *bbnrm, double *rconde, double *rcondv, double *work, int lwork, int *iwork)
Definition: lapack_intfc.cc:5576
int C_DSBGVD(char jobz, char uplo, int n, int ka, int kb, double *ab, int ldab, double *bb, int ldbb, double *w, double *z, int ldz, double *work, int lwork, int *iwork, int liwork)
Definition: lapack_intfc.cc:12465
void C_DSCAL(size_t length, double alpha, double *vec, int inc)
Definition: blas_intfc.cc:177
int C_DSTEVX(char jobz, char range, int n, double *d, double *e, double vl, double vu, int il, int iu, double abstol, int *m, double *w, double *z, int ldz, double *work, int *iwork, int *ifail)
Definition: lapack_intfc.cc:15417
int C_DPBSV(char uplo, int n, int kd, int nrhs, double *ab, int ldab, double *b, int ldb)
Definition: lapack_intfc.cc:9619
int C_DPOTRI(char uplo, int n, double *a, int lda)
Definition: lapack_intfc.cc:10572
int C_DTRSNA(char job, char howmny, int n, double *t, int ldt, double *vl, int ldvl, double *vr, int ldvr, double *s, double *sep, int mm, int *m, double *work, int ldwork, int *iwork)
Definition: lapack_intfc.cc:19890
int C_DORGLQ(int m, int n, int k, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:8047
void C_DSYMM(char side, char uplo, int m, int n, double alpha, double *a, int lda, double *b, int ldb, double beta, double *c, int ldc)
Definition: blas_intfc23.cc:1045
int C_DSYSVX(char fact, char uplo, int n, int nrhs, double *a, int lda, double *af, int ldaf, int *ipiv, double *b, int ldb, double *x, int ldx, double *rcond)
Definition: lapack_intfc.cc:16887
int C_DHSEIN(char side, char eigsrc, char initv, int n, double *h, int ldh, double *wr, double *wi, double *vl, int ldvl, double *vr, int ldvr, int mm, int *m, double *work, int *ifaill, int *ifailr)
Definition: lapack_intfc.cc:7462
int C_DSYEVR(char jobz, char range, char uplo, int n, double *a, int lda, double vl, double vu, int il, int iu, double abstol, int *m, double *w, double *z, int ldz, int *isuppz, double *work, int lwork, int *iwork, int liwork)
Definition: lapack_intfc.cc:15881
void C_DSWAP(size_t length, double *x, int inc_x, double *y, int inc_y)
Definition: blas_intfc.cc:101
int C_DBDSQR(char uplo, int n, int ncvt, int nru, int ncc, double *d, double *e, double *vt, int ldvt, double *u, int ldu, double *c, int ldc, double *work)
Definition: lapack_intfc.cc:497
int C_DGETRI(int n, double *a, int lda, int *ipiv, double *work, int lwork)
Definition: lapack_intfc.cc:4557
int C_DSPEVX(char jobz, char range, char uplo, int n, double *ap, double vl, double vu, int il, int iu, double abstol, int *m, double *w, double *z, int ldz, double *work, int *iwork, int *ifail)
Definition: lapack_intfc.cc:13194
int C_DGEEQU(int m, int n, double *a, int lda, double *r, double *c, double *rowcnd, double *colcnd, double *amax)
Definition: lapack_intfc.cc:1828
int C_DSPRFS(char uplo, int n, int nrhs, double *ap, double *afp, int *ipiv, double *b, int ldb, double *x, int ldx, double *ferr, double *berr, double *work, int *iwork)
Definition: lapack_intfc.cc:13725
int C_DSBEV(char jobz, char uplo, int n, int kd, double *ab, int ldab, double *w, double *z, int ldz, double *work)
Definition: lapack_intfc.cc:11887
int C_DGERFS(char trans, int n, int nrhs, double *a, int lda, double *af, int ldaf, int *ipiv, double *b, int ldb, double *x, int ldx, double *ferr, double *berr, double *work, int *iwork)
Definition: lapack_intfc.cc:3930
int C_DSYTRS(char uplo, int n, int nrhs, double *a, int lda, int *ipiv, double *b, int ldb)
Definition: lapack_intfc.cc:17243
int C_DPBEQU(char uplo, int n, int kd, double *ab, int ldab, double *s, double *scond, double *amax)
Definition: lapack_intfc.cc:9327
int C_DGEES(char jobvs, char sort, int n, double *a, int lda, int *sdim, double *wr, double *wi, double *vs, int ldvs, double *work, int lwork)
Definition: lapack_intfc.cc:1955
void timer_off(const std::string &key)
Definition: timer.cc:1096
int C_DORMQR(char side, char trans, int m, int n, int k, double *a, int lda, double *tau, double *c, int ldc, double *work, int lwork)
Definition: lapack_intfc.cc:8807
int C_DPTSVX(char fact, int n, int nrhs, double *d, double *e, double *df, double *ef, double *b, int ldb, double *x, int ldx, double *rcond, double *ferr, double *berr, double *work)
Definition: lapack_intfc.cc:11712
int C_DTRCON(char norm, char uplo, char diag, int n, double *a, int lda, double *rcond, double *work, int *iwork)
Definition: lapack_intfc.cc:19200
int C_DGGES(char jobvsl, char jobvsr, char sort, int n, double *a, int lda, double *b, int ldb, int *sdim, double *alphar, double *alphai, double *beta, double *vsl, int ldvsl, double *vsr, int ldvsr, double *work, int lwork)
Definition: lapack_intfc.cc:4960
int C_DPBSVX(char fact, char uplo, int n, int kd, int nrhs, double *ab, int ldab, double *afb, int ldafb, char equed, double *s, double *b, int ldb, double *x, int ldx, double *rcond, double *ferr, double *berr, double *work, int *iwork)
Definition: lapack_intfc.cc:9850
int C_DSTEGR(char jobz, char range, int n, double *d, double *e, double vl, double vu, int il, int iu, double abstol, int *m, double *w, double *z, int ldz, int *isuppz, double *work, int lwork, int *iwork, int liwork)
Definition: lapack_intfc.cc:14741
void C_DGEMM(char transa, char transb, int m, int n, int k, double alpha, double *a, int lda, double *b, int ldb, double beta, double *c, int ldc)
Definition: blas_intfc23.cc:319
int C_DSPGVD(int itype, char jobz, char uplo, int n, double *ap, double *bp, double *w, double *z, int ldz, double *work, int lwork, int *iwork, int liwork)
Definition: lapack_intfc.cc:13474
int C_DPPSVX(char fact, char uplo, int n, int nrhs, double *ap, double *afp, char equed, double *s, double *b, int ldb, double *x, int ldx, double *rcond, double *ferr, double *berr, double *work, int *iwork)
Definition: lapack_intfc.cc:11123
int C_DGEQP3(int m, int n, double *a, int lda, int *jpvt, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:3682
int C_DGELS(char trans, int m, int n, int nrhs, double *a, int lda, double *b, int ldb, double *work, int lwork)
Definition: lapack_intfc.cc:3063
int C_DGTTRF(int n, double *dl, double *d, double *du, double *du2, int *ipiv)
Definition: lapack_intfc.cc:7034
void C_DCOPY(size_t length, double *x, int inc_x, double *y, int inc_y)
Definition: blas_intfc.cc:153
int C_DGEBAL(char job, int n, double *a, int lda, int *ilo, int *ihi, double *scale)
Definition: lapack_intfc.cc:1566
int C_DORMHR(char side, char trans, int m, int n, int ilo, int ihi, double *a, int lda, double *tau, double *c, int ldc, double *work, int lwork)
Definition: lapack_intfc.cc:8525
int C_DORGBR(char vect, int m, int n, int k, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:7918
int C_DSPGV(int itype, char jobz, char uplo, int n, double *ap, double *bp, double *w, double *z, int ldz, double *work)
Definition: lapack_intfc.cc:13344
int C_DTBRFS(char uplo, char trans, char diag, int n, int kd, int nrhs, double *ab, int ldab, double *b, int ldb, double *x, int ldx, double *ferr, double *berr, double *work, int *iwork)
Definition: lapack_intfc.cc:17412
int C_DSYEVX(char jobz, char range, char uplo, int n, double *a, int lda, double vl, double vu, int il, int iu, double abstol, int *m, double *w, double *z, int ldz, double *work, int lwork, int *iwork, int *ifail)
Definition: lapack_intfc.cc:16024
int C_DSBGVX(char jobz, char range, char uplo, int n, int ka, int kb, double *ab, int ldab, double *bb, int ldbb, double *q, int ldq, double vl, double vu, int il, int iu, double abstol, int *m, double *w, double *z, int ldz, double *work, int *iwork, int *ifail)
Definition: lapack_intfc.cc:12629
int C_DGBTRS(char trans, int n, int kl, int ku, int nrhs, double *ab, int ldab, int *ipiv, double *b, int ldb)
Definition: lapack_intfc.cc:1406
int C_DTGSJA(char jobu, char jobv, char jobq, int m, int p, int n, int k, int l, double *a, int lda, double *b, int ldb, double tola, double tolb, double *alpha, double *beta, double *u, int ldu, double *v, int ldv, double *q, int ldq, double *work, int *ncycle)
Definition: lapack_intfc.cc:18387
void stop_skip_timers()
Definition: timer.cc:1044
double *** init_3d_array(int p, int q, int r)
Definition: 3d_array.cc:52
int C_DGELSS(int m, int n, int nrhs, double *a, int lda, double *b, int ldb, double *s, double rcond, int *rank, double *work, int lwork)
Definition: lapack_intfc.cc:3289
int C_DPPSV(char uplo, int n, int nrhs, double *ap, double *b, int ldb)
Definition: lapack_intfc.cc:10912
int C_DGGHRD(char compq, char compz, int n, int ilo, int ihi, double *a, int lda, double *b, int ldb, double *q, int ldq, double *z, int ldz)
Definition: lapack_intfc.cc:5805
int C_DTBTRS(char uplo, char trans, char diag, int n, int kd, int nrhs, double *ab, int ldab, double *b, int ldb)
Definition: lapack_intfc.cc:17488
void dx_read(double **V_eff, double *phi_ao, double *phi_so, int nao, int nso, double **u)
Definition: dx_read.cc:70
int C_DPTSV(int n, int nrhs, double *d, double *e, double *b, int ldb)
Definition: lapack_intfc.cc:11575
int C_DGBSVX(char fact, char trans, int n, int kl, int ku, int nrhs, double *ab, int ldab, double *afb, int ldafb, int *ipiv, char equed, double *r, double *c, double *b, int ldb, double *x, int ldx, double *rcond, double *ferr, double *berr, double *work, int *iwork)
Definition: lapack_intfc.cc:1257
int C_DORMQL(char side, char trans, int m, int n, int k, double *a, int lda, double *tau, double *c, int ldc, double *work, int lwork)
Definition: lapack_intfc.cc:8713
void C_DSYR2K(char uplo, char trans, int n, int k, double alpha, double *a, int lda, double *b, int ldb, double beta, double *c, int ldc)
Definition: blas_intfc23.cc:1475
int C_DGEBAK(char job, char side, int n, int ilo, int ihi, double *scale, int m, double *v, int ldv)
Definition: lapack_intfc.cc:1468
void reorder_qt_uhf(int *docc, int *socc, int *frozen_docc, int *frozen_uocc, int *order_alpha, int *order_beta, int *orbspi, int nirreps)
Definition: reorder_qt.cc:197
int nso
Definition: dx_write.cc:56
int C_DTRTRS(char uplo, char trans, char diag, int n, int nrhs, double *a, int lda, double *b, int ldb)
Definition: lapack_intfc.cc:20106
void reorder_qt(int *docc_in, int *socc_in, int *frozen_docc_in, int *frozen_uocc_in, int *order, int *orbs_per_irrep, int nirreps)
Definition: reorder_qt.cc:73
void C_DGBMV(char trans, int m, int n, int kl, int ku, double alpha, double *a, int lda, double *x, int incx, double beta, double *y, int incy)
Definition: blas_intfc23.cc:187
int C_DGGGLM(int n, int m, int p, double *a, int lda, double *b, int ldb, double *d, double *x, double *y, double *work, int lwork)
Definition: lapack_intfc.cc:5683
void C_DTRMM(char side, char uplo, char transa, char diag, int m, int n, double alpha, double *a, int lda, double *b, int ldb)
Definition: blas_intfc23.cc:2230
int C_DPOEQU(int n, double *a, int lda, double *s, double *scond, double *amax)
Definition: lapack_intfc.cc:10104
std::shared_ptr< Wavefunction > wfn
Definition: dx_write.cc:60
int C_DTRSYL(char trana, char tranb, int isgn, int m, int n, double *a, int lda, double *b, int ldb, double *c, int ldc, double *scale)
Definition: lapack_intfc.cc:19977
CCTransform * trans
Definition: psimrcc/main.cc:80
void parallel_timer_on(const std::string &key, int thread_rank)
Definition: timer.cc:1167
int C_DPPTRF(char uplo, int n, double *ap)
Definition: lapack_intfc.cc:11192
int C_DGTTRS(char trans, int n, int nrhs, double *dl, double *d, double *du, double *du2, int *ipiv, double *b, int ldb)
Definition: lapack_intfc.cc:7101
int C_DGETRF(int m, int n, double *a, int lda, int *ipiv)
Definition: lapack_intfc.cc:4499
int C_DSBGST(char vect, char uplo, int n, int ka, int kb, double *ab, int ldab, double *bb, int ldbb, double *x, int ldx, double *work)
Definition: lapack_intfc.cc:12230
int C_DGELQF(int m, int n, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:2950
int C_DPBTRS(char uplo, int n, int kd, int nrhs, double *ab, int ldab, double *b, int ldb)
Definition: lapack_intfc.cc:9993
void C_DTRSM(char side, char uplo, char transa, char diag, int m, int n, double alpha, double *a, int lda, double *b, int ldb)
Definition: blas_intfc23.cc:2470
int C_DSYEV(char jobz, char uplo, int n, double *a, int lda, double *w, double *work, int lwork)
Definition: lapack_intfc.cc:15548
int C_DGTRFS(char trans, int n, int nrhs, double *dl, double *d, double *du, double *dlf, double *df, double *duf, double *du2, int *ipiv, double *b, int ldb, double *x, int ldx, double *ferr, double *berr, double *work, int *iwork)
Definition: lapack_intfc.cc:6716
void timer_done(void)
Definition: timer.cc:1000
int C_DGGBAK(char job, char side, int n, int ilo, int ihi, double *lscale, double *rscale, int m, double *v, int ldv)
Definition: lapack_intfc.cc:4688
int C_DTRSEN(char job, char compq, int n, double *t, int ldt, double *q, int ldq, double *wr, double *wi, int *m, double *s, double *sep, double *work, int lwork, int *iwork, int liwork)
Definition: lapack_intfc.cc:19724
int C_DSYGST(int itype, char uplo, int n, double *a, int lda, double *b, int ldb)
Definition: lapack_intfc.cc:16092
double dot_block(double **A, double **B, int rows, int cols, double alpha)
Definition: dot_block.cc:51
int ras_set3(int nirreps, int nmo, int *orbspi, int *docc, int *socc, int *frdocc, int *fruocc, int *restrdocc, int *restruocc, int **ras_opi, int *core_guess, int *order, int ras_type, bool is_mcscf, Options &options)
Definition: ras_set.cc:135
int C_DGEESX(char jobvs, char sort, char sense, int n, double *a, int lda, int *sdim, double *wr, double *wi, double *vs, int ldvs, double *rconde, double *rcondv, double *work, int lwork, int *iwork, int liwork)
Definition: lapack_intfc.cc:2128
int C_DPORFS(char uplo, int n, int nrhs, double *a, int lda, double *af, int ldaf, double *b, int ldb, double *x, int ldx, double *ferr, double *berr, double *work, int *iwork)
Definition: lapack_intfc.cc:10198
int C_DHSEQR(char job, char compz, int n, int ilo, int ihi, double *h, int ldh, double *wr, double *wi, double *z, int ldz, double *work, int lwork)
Definition: lapack_intfc.cc:7691
int C_DTBCON(char norm, char uplo, char diag, int n, int kd, double *ab, int ldab, double *rcond, double *work, int *iwork)
Definition: lapack_intfc.cc:17314
int C_DPPEQU(char uplo, int n, double *ap, double *s, double *scond, double *amax)
Definition: lapack_intfc.cc:10739
void C_DGER(int m, int n, double alpha, double *x, int incx, double *y, int incy, double *a, int lda)
Definition: blas_intfc23.cc:501
int C_DTGSEN(int ijob, int n, double *a, int lda, double *b, int ldb, double *alphar, double *alphai, double *beta, double *q, int ldq, double *z, int ldz, int *m, double *pl, double *pr, double *dif, double *work, int lwork, int *iwork, int liwork)
Definition: lapack_intfc.cc:18138
void start_skip_timers()
Definition: timer.cc:1037
double C_DDOT(size_t length, double *x, int inc_x, double *y, int inc_y)
Definition: blas_intfc.cc:230
int C_DGEBRD(int m, int n, double *a, int lda, double *d, double *e, double *tauq, double *taup, double *work, int lwork)
Definition: lapack_intfc.cc:1698
int C_DGEGV(char jobvl, char jobvr, int n, double *a, int lda, double *b, int ldb, double *alphar, double *alphai, double *beta, double *vl, int ldvl, double *vr, int ldvr, double *work, int lwork)
Definition: lapack_intfc.cc:2774
int C_DTZRQF(int m, int n, double *a, int lda, double *tau)
Definition: lapack_intfc.cc:20189
int C_DTGSNA(char job, char howmny, int n, double *a, int lda, double *b, int ldb, double *vl, int ldvl, double *vr, int ldvr, double *s, double *dif, int mm, int *m, double *work, int lwork, int *iwork)
Definition: lapack_intfc.cc:18659
int pople(double **A, double *x, int dimen, int, double tolerance, std::string out, int print_lvl)
Definition: pople.cc:60
int C_DGESV(int n, int nrhs, double *a, int lda, int *ipiv, double *b, int ldb)
Definition: lapack_intfc.cc:4207
int C_DTGEXC(int n, double *a, int lda, double *b, int ldb, double *q, int ldq, double *z, int ldz, int *ifst, int *ilst, double *work, int lwork)
Definition: lapack_intfc.cc:17819
void solve_2x2_pep(double **H, double S, double *evals, double **evecs)
Definition: solve_pep.cc:59
int C_DPTCON(int n, double *d, double *e, double anorm, double *rcond, double *work)
Definition: lapack_intfc.cc:11349
int C_DGEHRD(int n, int ilo, int ihi, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:2876
int C_DTRRFS(char uplo, char trans, char diag, int n, int nrhs, double *a, int lda, double *b, int ldb, double *x, int ldx, double *ferr, double *berr, double *work, int *iwork)
Definition: lapack_intfc.cc:19510
void free_3d_array(double ***A, int p, int q)
Definition: 3d_array.cc:83
void C_DTBSV(char uplo, char trans, char diag, int n, int k, double *a, int lda, double *x, int incx)
Definition: blas_intfc23.cc:1890
int C_DGTCON(char norm, int n, double *dl, double *d, double *du, double *du2, int *ipiv, double anorm, double *rcond, double *work, int *iwork)
Definition: lapack_intfc.cc:6611
int C_DPTTRF(int n, double *d, double *e)
Definition: lapack_intfc.cc:11757
double invert_matrix(double **a, double **y, int N, std::string out)
Definition: invert.cc:67
void C_DGEMV(char trans, int m, int n, double alpha, double *a, int lda, double *x, int incx, double beta, double *y, int incy)
Definition: blas_intfc23.cc:419
int * get_frzvpi()
void dirprd_block(double **A, double **B, int rows, int cols)
Definition: dirprd_block.cc:53
void parallel_timer_off(const std::string &key, int thread_rank)
Definition: timer.cc:1210
int C_DSTEV(char jobz, int n, double *d, double *e, double *z, int ldz, double *work)
Definition: lapack_intfc.cc:15005
int C_DORGRQ(int m, int n, int k, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:8248
int C_DPPCON(char uplo, int n, double *ap, double anorm, double *rcond, double *work, int *iwork)
Definition: lapack_intfc.cc:10680
int C_DGBSV(int n, int kl, int ku, int nrhs, double *ab, int ldab, int *ipiv, double *b, int ldb)
Definition: lapack_intfc.cc:1006
void C_DTRSV(char uplo, char trans, char diag, int n, double *a, int lda, double *x, int incx)
Definition: blas_intfc23.cc:2579
int C_DOPMTR(char side, char uplo, char trans, int m, int n, double *ap, double *tau, double *c, int ldc, double *work)
Definition: lapack_intfc.cc:7826
int C_DSPGST(int itype, char uplo, int n, double *ap, double *bp)
Definition: lapack_intfc.cc:13254
int C_DORGQR(int m, int n, int k, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:8181
int C_DSPTRS(char uplo, int n, int nrhs, double *ap, int *ipiv, double *b, int ldb)
Definition: lapack_intfc.cc:14308
int C_DSBGV(char jobz, char uplo, int n, int ka, int kb, double *ab, int ldab, double *bb, int ldbb, double *w, double *z, int ldz, double *work)
Definition: lapack_intfc.cc:12327
int * get_frzcpi()
void fill_sym_matrix(double **A, int size)
Definition: fill_sym_matrix.cc:47
int C_DTPTRS(char uplo, char trans, char diag, int n, int nrhs, double *ap, double *b, int ldb)
Definition: lapack_intfc.cc:19132
int C_DSPSV(char uplo, int n, int nrhs, double *ap, int *ipiv, double *b, int ldb)
Definition: lapack_intfc.cc:13824
void C_DTPMV(char uplo, char trans, char diag, int n, double *ap, double *x, int incx)
Definition: blas_intfc23.cc:1993
int C_DSTEIN(int n, double *d, double *e, int m, double *w, int *iblock, int *isplit, double *z, int ldz, double *work, int *iwork, int *ifail)
Definition: lapack_intfc.cc:14836
int C_DPOCON(char uplo, int n, double *a, int lda, double anorm, double *rcond, double *work, int *iwork)
Definition: lapack_intfc.cc:10048
int mat_print(double **matrix, int rows, int cols, std::string out)
Definition: mat_print.cc:53
int nmo
Definition: dx_write.cc:56
int C_DSYSV(char uplo, int n, int nrhs, double *a, int lda, int *ipiv, double *b, int ldb, double *work, int lwork)
Definition: lapack_intfc.cc:16708