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) 2007-2018 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 #pragma once
40 
41 #include <string>
42 
43 #include "psi4/pragma.h"
44 #include "psi4/psi4-dec.h"
45 
46 namespace psi {
47 class Options;
48 class Wavefunction;
49 
50 void dx_write(std::shared_ptr<Wavefunction> wfn, Options& options, double** D);
51 void dx_read(double** V_eff, double* phi_ao, double* phi_so, int nao, int nso, double** u);
52 void fill_sym_matrix(double** A, int size);
53 double combinations(int n, int k);
54 double factorial(int n);
55 void schmidt(double** A, int rows, int cols, std::string out_fname);
56 PSI_API
57 int schmidt_add(double** A, int rows, int cols, double* v);
58 void normalize(double** A, int rows, int cols);
59 double invert_matrix(double** a, double** y, int N, std::string out_fname);
60 void solve_2x2_pep(double** H, double S, double* evals, double** evecs);
61 PSI_API
62 void reorder_qt(int* docc_in, int* socc_in, int* frozen_docc_in, int* frozen_uocc_in, int* order,
63  int* orbs_per_irrep, int nirreps);
64 PSI_API
65 void reorder_qt_uhf(int* docc, int* socc, int* frozen_docc, 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, int* docc, int* socc, int* frdocc, int* fruocc, int* restrdocc,
76  int* restruocc, int** ras_opi, int* core_guess, int* order, int ras_type, bool is_mcscf, Options& options);
77 void newmm_rking(double** A, int transa, double** B, int transb, double** C, int num_rows, int num_links, int num_cols,
78  double alpha, double beta);
79 double dot_block(double** A, double** B, int rows, int cols, double alpha);
80 void dirprd_block(double** A, double** B, int rows, int cols);
81 int pople(double** A, double* x, int dimen, int num_vecs, double tolerance, std::string out_fname, int print_lvl);
82 void mat_print(double** A, int rows, int cols, std::string out_fname);
83 
84 void timer_init();
85 void timer_done();
86 void timer_on(const std::string& key);
87 void timer_off(const std::string& key);
88 void parallel_timer_on(const std::string& key, int thread_rank);
89 void parallel_timer_off(const std::string& key, int thread_rank);
90 void start_skip_timers();
91 void stop_skip_timers();
92 
93 void print_block(double*, int, int, FILE*);
94 
95 int david(double** A, int N, int M, double* eps, double** v, double cutoff, int print);
96 
97 int* get_frzcpi();
98 int* get_frzvpi();
99 int cc_excited(const char* wfn);
100 int cc_excited(std::string wfn);
101 void free_3d_array(double*** A, int p, int q);
102 double*** init_3d_array(int p, int q, int r);
103 
104 #define MAX_RAS_SPACES 4
105 
106 // BLAS 1 Double routines
107 void C_DROT(size_t ntot, double* x, int incx, double* y, int incy, double costheta, double sintheta);
108 void C_DSWAP(size_t length, double* x, int incx, double* y, int inc_y);
109 void C_DSCAL(size_t len, double alpha, double* vec, int inc);
110 void C_DCOPY(size_t length, double* x, int inc_x, double* y, int inc_y);
111 void C_DAXPY(size_t length, double a, double* x, int inc_x, double* y, int inc_y);
112 double C_DDOT(size_t n, double* X, int inc_x, double* Y, int inc_y);
113 double C_DNRM2(size_t n, double* X, int inc_x);
114 double C_DASUM(size_t n, double* X, int inc_x);
115 size_t C_IDAMAX(size_t n, double* X, int inc_x);
116 
117 // BLAS 2 Double routines
118 void C_DGBMV(char trans, int m, int n, int kl, int ku, double alpha, double* a, int lda, double* x, int incx,
119  double beta, double* y, int incy);
120 PSI_API
121 void C_DGEMV(char trans, int m, int n, double alpha, double* a, int lda, double* x, int incx, double beta,
122  double* y, int incy);
123 PSI_API
124 void C_DGER(int m, int n, double alpha, double* x, int incx, double* y, int incy, double* a, int lda);
125 void C_DSBMV(char uplo, int n, int k, double alpha, double* a, int lda, double* x, int incx, double beta, double* y,
126  int incy);
127 void C_DSPMV(char uplo, int n, double alpha, double* ap, double* x, int incx, double beta, double* y, int incy);
128 void C_DSPR(char uplo, int n, double alpha, double* x, int incx, double* ap);
129 void C_DSPR2(char uplo, int n, double alpha, double* x, int incx, double* y, int incy, double* ap);
130 void C_DSYMV(char uplo, int n, double alpha, double* a, int lda, double* x, int incx, double beta, double* y, int incy);
131 void C_DSYR(char uplo, int n, double alpha, double* x, int incx, double* a, int lda);
132 void C_DSYR2(char uplo, int n, double alpha, double* x, int incx, double* y, int incy, double* a, int lda);
133 void C_DTBMV(char uplo, char trans, char diag, int n, int k, double* a, int lda, double* x, int incx);
134 void C_DTBSV(char uplo, char trans, char diag, int n, int k, double* a, int lda, double* x, int incx);
135 void C_DTPMV(char uplo, char trans, char diag, int n, double* ap, double* x, int incx);
136 void C_DTPSV(char uplo, char trans, char diag, int n, double* ap, double* x, int incx);
137 void C_DTRMV(char uplo, char trans, char diag, int n, double* a, int lda, double* x, int incx);
138 void C_DTRSM(char side, char uplo, char transa, char diag, int m, int n, double alpha, double* a, int lda, double* b,
139  int ldb);
140 
141 // BLAS 3 Double routines
142 PSI_API
143 void C_DGEMM(char transa, char transb, int m, int n, int k, double alpha, double* a, int lda, double* b,
144  int ldb, double beta, double* c, int ldc);
145 void C_DSYMM(char side, char uplo, int m, int n, double alpha, double* a, int lda, double* b, int ldb, double beta,
146  double* c, int ldc);
147 void C_DTRMM(char side, char uplo, char transa, char diag, int m, int n, double alpha, double* a, int lda, double* b,
148  int ldb);
149 void C_DSYRK(char uplo, char trans, int n, int k, double alpha, double* a, int lda, double beta, double* c, int ldc);
150 void C_DSYR2K(char uplo, char trans, int n, int k, double alpha, double* a, int lda, double* b, int ldb, double beta,
151  double* c, int ldc);
152 void C_DTRSV(char uplo, char trans, char diag, int n, double* a, int lda, double* x, int incx);
153 
154 // LAPACK 3.2 Double routines
155 // Sorry guys, I know its rather epic
156 int C_DBDSDC(char uplo, char compq, int n, double* d, double* e, double* u, int ldu, double* vt, int ldvt, double* q,
157  int* iq, double* work, int* iwork);
158 int C_DBDSQR(char uplo, int n, int ncvt, int nru, int ncc, double* d, double* e, double* vt, int ldvt, double* u,
159  int ldu, double* c, int ldc, double* work);
160 int C_DDISNA(char job, int m, int n, double* d, double* sep);
161 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,
162  int ldq, double* pt, int ldpt, double* c, int ldc, double* work);
163 int C_DGBCON(char norm, int n, int kl, int ku, double* ab, int ldab, int* ipiv, double anorm, double* rcond,
164  double* work, int* iwork);
165 int C_DGBEQU(int m, int n, int kl, int ku, double* ab, int ldab, double* r, double* c, double* rowcnd, double* colcnd,
166  double* amax);
167 int C_DGBRFS(char trans, int n, int kl, int ku, int nrhs, double* ab, int ldab, double* afb, int ldafb, int* ipiv,
168  double* b, int ldb, double* x, int ldx, double* ferr, double* berr, double* work, int* iwork);
169 int C_DGBSV(int n, int kl, int ku, int nrhs, double* ab, int ldab, int* ipiv, double* b, int ldb);
170 int C_DGBSVX(char fact, char trans, int n, int kl, int ku, int nrhs, double* ab, int ldab, double* afb, int ldafb,
171  int* ipiv, char equed, double* r, double* c, double* b, int ldb, double* x, int ldx, double* rcond,
172  double* ferr, double* berr, double* work, int* iwork);
173 int C_DGBTRF(int m, int n, int kl, int ku, double* ab, int ldab, int* ipiv);
174 int C_DGBTRS(char trans, int n, int kl, int ku, int nrhs, double* ab, int ldab, int* ipiv, double* b, int ldb);
175 int C_DGEBAK(char job, char side, int n, int ilo, int ihi, double* scale, int m, double* v, int ldv);
176 int C_DGEBAL(char job, int n, double* a, int lda, int* ilo, int* ihi, double* scale);
177 int C_DGEBRD(int m, int n, double* a, int lda, double* d, double* e, double* tauq, double* taup, double* work,
178  int lwork);
179 int C_DGECON(char norm, int n, double* a, int lda, double anorm, double* rcond, double* work, int* iwork);
180 int C_DGEEQU(int m, int n, double* a, int lda, double* r, double* c, double* rowcnd, double* colcnd, double* amax);
181 int C_DGEES(char jobvs, char sort, int n, double* a, int lda, int* sdim, double* wr, double* wi, double* vs, int ldvs,
182  double* work, int lwork);
183 int C_DGEESX(char jobvs, char sort, char sense, int n, double* a, int lda, int* sdim, double* wr, double* wi,
184  double* vs, int ldvs, double* rconde, double* rcondv, double* work, int lwork, int* iwork, int liwork);
185 int C_DGEEV(char jobvl, char jobvr, int n, double* a, int lda, double* wr, double* wi, double* vl, int ldvl, double* vr,
186  int ldvr, double* work, int lwork);
187 int C_DGEEVX(char balanc, char jobvl, char jobvr, char sense, int n, double* a, int lda, double* wr, double* wi,
188  double* vl, int ldvl, double* vr, int ldvr, int* ilo, int* ihi, double* scale, double* abnrm,
189  double* rconde, double* rcondv, double* work, int lwork, int* iwork);
190 PSI_DEPRECATED("DGEGS will soon be removed from LAPACK. Please use DGGES")
191 int C_DGEGS(char jobvsl, char jobvsr, int n, double* a, int lda, double* b, int ldb, double* alphar, double* alphai,
192  double* beta, double* vsl, int ldvsl, double* vsr, int ldvsr, double* work, int lwork);
193 PSI_DEPRECATED("DGEGV will soon be removed from LAPACK. Please use DGGEV")
194 int C_DGEGV(char jobvl, char jobvr, int n, double* a, int lda, double* b, int ldb, double* alphar, double* alphai,
195  double* beta, double* vl, int ldvl, double* vr, int ldvr, double* work, int lwork);
196 int C_DGEHRD(int n, int ilo, int ihi, double* a, int lda, double* tau, double* work, int lwork);
197 int C_DGELQF(int m, int n, double* a, int lda, double* tau, double* work, int lwork);
198 int C_DGELS(char trans, int m, int n, int nrhs, double* a, int lda, double* b, int ldb, double* work, int lwork);
199 int C_DGELSD(int m, int n, int nrhs, double* a, int lda, double* b, int ldb, double* s, double rcond, int* rank,
200  double* work, int lwork, int* iwork);
201 int C_DGELSS(int m, int n, int nrhs, double* a, int lda, double* b, int ldb, double* s, double rcond, int* rank,
202  double* work, int lwork);
203 PSI_DEPRECATED("DGELSX will soon be removed from LAPACK. Please use DGELSY")
204 int C_DGELSX(int m, int n, int nrhs, double* a, int lda, double* b, int ldb, int* jpvt, double rcond, int* rank,
205  double* work);
206 int C_DGELSY(int m, int n, int nrhs, double* a, int lda, double* b, int ldb, int* jpvt, double rcond, int* rank,
207  double* work, int lwork);
208 int C_DGEQLF(int m, int n, double* a, int lda, double* tau, double* work, int lwork);
209 int C_DGEQP3(int m, int n, double* a, int lda, int* jpvt, double* tau, double* work, int lwork);
210 PSI_DEPRECATED("DGEQPF will soon be removed from LAPACK. Please use DGEQPF3")
211 int C_DGEQPF(int m, int n, double* a, int lda, int* jpvt, double* tau, double* work);
212 int C_DGEQRF(int m, int n, double* a, int lda, double* tau, double* work, int lwork);
213 int C_DGERFS(char trans, int n, int nrhs, double* a, int lda, double* af, int ldaf, int* ipiv, double* b, int ldb,
214  double* x, int ldx, double* ferr, double* berr, double* work, int* iwork);
215 int C_DGERQF(int m, int n, double* a, int lda, double* tau, double* work, int lwork);
216 int C_DGESDD(char jobz, int m, int n, double* a, int lda, double* s, double* u, int ldu, double* vt, int ldvt,
217  double* work, int lwork, int* iwork);
218 PSI_API
219 int C_DGESV(int n, int nrhs, double* a, int lda, int* ipiv, double* b, int ldb);
220 int C_DGESVX(char fact, char trans, int n, int nrhs, double* a, int lda, double* af, int ldaf, int* ipiv, char equed,
221  double* r, double* c, double* b, int ldb, double* x, int ldx, double* rcond, double* ferr, double* berr,
222  double* work, int* iwork);
223 int C_DGETRF(int m, int n, double* a, int lda, int* ipiv);
224 int C_DGETRI(int n, double* a, int lda, int* ipiv, double* work, int lwork);
225 int C_DGETRS(char trans, int n, int nrhs, double* a, int lda, int* ipiv, double* b, int ldb);
226 int C_DGGBAK(char job, char side, int n, int ilo, int ihi, double* lscale, double* rscale, int m, double* v, int ldv);
227 int C_DGGBAL(char job, int n, double* a, int lda, double* b, int ldb, int* ilo, int* ihi, double* lscale,
228  double* rscale, double* work);
229 int C_DGGES(char jobvsl, char jobvsr, char sort, int n, double* a, int lda, double* b, int ldb, int* sdim,
230  double* alphar, double* alphai, double* beta, double* vsl, int ldvsl, double* vsr, int ldvsr, double* work,
231  int lwork);
232 int C_DGGESX(char jobvsl, char jobvsr, char sort, char sense, int n, double* a, int lda, double* b, int ldb, int* sdim,
233  double* alphar, double* alphai, double* beta, double* vsl, int ldvsl, double* vsr, int ldvsr,
234  double* rconde, double* rcondv, double* work, int lwork, int* iwork, int liwork);
235 PSI_API
236 int C_DGGEV(char jobvl, char jobvr, int n, double* a, int lda, double* b, int ldb, double* alphar, double* alphai,
237  double* beta, double* vl, int ldvl, double* vr, int ldvr, double* work, int lwork);
238 int C_DGGEVX(char balanc, char jobvl, char jobvr, char sense, int n, double* a, int lda, double* b, int ldb,
239  double* alphar, double* alphai, double* beta, double* vl, int ldvl, double* vr, int ldvr, int* ilo,
240  int* ihi, double* lscale, double* rscale, double* abnrm, double* bbnrm, double* rconde, double* rcondv,
241  double* work, int lwork, int* iwork);
242 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,
243  int lwork);
244 int C_DGGHRD(char compq, char compz, int n, int ilo, int ihi, double* a, int lda, double* b, int ldb, double* q,
245  int ldq, double* z, int ldz);
246 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,
247  int lwork);
248 int C_DGGQRF(int n, int m, int p, double* a, int lda, double* taua, double* b, int ldb, double* taub, double* work,
249  int lwork);
250 int C_DGGRQF(int m, int p, int n, double* a, int lda, double* taua, double* b, int ldb, double* taub, double* work,
251  int lwork);
252 PSI_DEPRECATED("DGGSVD will soon be removed from LAPACK. Please use DGVSVD3")
253 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,
254  int ldb, double* alpha, double* beta, double* u, int ldu, double* v, int ldv, double* q, int ldq,
255  double* work, int* iwork);
256 #ifdef LAPACK_HAS_DGGSVD3
257 int C_DGGSVD3(char jobu, char jobv, char jobq, int m, int n, int p, int* k, int* l, double* a, int lda, double* b,
258  int ldb, double* alpha, double* beta, double* u, int ldu, double* v, int ldv, double* q, int ldq,
259  double* work, int lwork, int* iwork);
260 #endif
261 PSI_DEPRECATED("DGGSVP will soon be removed from LAPACK. Please use DGVSVP3")
262 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,
263  double tolb, int* k, int* l, double* u, int ldu, double* v, int ldv, double* q, int ldq, int* iwork,
264  double* tau, double* work);
265 #ifdef LAPACK_HAS_DGGSVP3
266 int C_DGGSVP3(char jobu, char jobv, char jobq, int m, int p, int n, double* a, int lda, double* b, int ldb, double tola,
267  double tolb, int* k, int* l, double* u, int ldu, double* v, int ldv, double* q, int ldq, int* iwork,
268  double* tau, double* work, int lwork);
269 #endif
270 int C_DGTCON(char norm, int n, double* dl, double* d, double* du, double* du2, int* ipiv, double anorm, double* rcond,
271  double* work, int* iwork);
272 int C_DGTRFS(char trans, int n, int nrhs, double* dl, double* d, double* du, double* dlf, double* df, double* duf,
273  double* du2, int* ipiv, double* b, int ldb, double* x, int ldx, double* ferr, double* berr, double* work,
274  int* iwork);
275 int C_DGTSV(int n, int nrhs, double* dl, double* d, double* du, double* b, int ldb);
276 int C_DGTSVX(char fact, char trans, int n, int nrhs, double* dl, double* d, double* du, double* dlf, double* df,
277  double* duf, double* du2, int* ipiv, double* b, int ldb, double* x, int ldx, double* rcond);
278 int C_DGTTRF(int n, double* dl, double* d, double* du, double* du2, int* ipiv);
279 int C_DGTTRS(char trans, int n, int nrhs, double* dl, double* d, double* du, double* du2, int* ipiv, double* b,
280  int ldb);
281 int C_DHGEQZ(char job, char compq, char compz, int n, int ilo, int ihi, double* h, int ldh, double* t, int ldt,
282  double* alphar, double* alphai, double* beta, double* q, int ldq, double* z, int ldz, double* work,
283  int lwork);
284 int C_DHSEIN(char side, char eigsrc, char initv, int n, double* h, int ldh, double* wr, double* wi, double* vl,
285  int ldvl, double* vr, int ldvr, int mm, int* m, double* work, int* ifaill, int* ifailr);
286 int C_DHSEQR(char job, char compz, int n, int ilo, int ihi, double* h, int ldh, double* wr, double* wi, double* z,
287  int ldz, double* work, int lwork);
288 int C_DOPGTR(char uplo, int n, double* ap, double* tau, double* q, int ldq, double* work);
289 int C_DOPMTR(char side, char uplo, char trans, int m, int n, double* ap, double* tau, double* c, int ldc, double* work);
290 int C_DORGBR(char vect, int m, int n, int k, double* a, int lda, double* tau, double* work, int lwork);
291 int C_DORGHR(int n, int ilo, int ihi, double* a, int lda, double* tau, double* work, int lwork);
292 int C_DORGLQ(int m, int n, int k, double* a, int lda, double* tau, double* work, int lwork);
293 int C_DORGQL(int m, int n, int k, double* a, int lda, double* tau, double* work, int lwork);
294 int C_DORGQR(int m, int n, int k, double* a, int lda, double* tau, double* work, int lwork);
295 int C_DORGRQ(int m, int n, int k, double* a, int lda, double* tau, double* work, int lwork);
296 int C_DORGTR(char uplo, int n, double* a, int lda, double* tau, double* work, int lwork);
297 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,
298  double* work, int lwork);
299 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,
300  double* work, int lwork);
301 int C_DORMLQ(char side, char trans, int m, int n, int k, double* a, int lda, double* tau, double* c, int ldc,
302  double* work, int lwork);
303 int C_DORMQL(char side, char trans, int m, int n, int k, double* a, int lda, double* tau, double* c, int ldc,
304  double* work, int lwork);
305 int C_DORMQR(char side, char trans, int m, int n, int k, double* a, int lda, double* tau, double* c, int ldc,
306  double* work, int lwork);
307 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,
308  double* work);
309 int C_DORMRQ(char side, char trans, int m, int n, int k, double* a, int lda, double* tau, double* c, int ldc,
310  double* work, int lwork);
311 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,
312  double* work, int lwork);
313 int C_DORMTR(char side, char uplo, char trans, int m, int n, double* a, int lda, double* tau, double* c, int ldc,
314  double* work, int lwork);
315 int C_DPBCON(char uplo, int n, int kd, double* ab, int ldab, double anorm, double* rcond, double* work, int* iwork);
316 int C_DPBEQU(char uplo, int n, int kd, double* ab, int ldab, double* s, double* scond, double* amax);
317 int C_DPBRFS(char uplo, int n, int kd, int nrhs, double* ab, int ldab, double* afb, int ldafb, double* b, int ldb,
318  double* x, int ldx, double* ferr, double* berr, double* work, int* iwork);
319 int C_DPBSTF(char uplo, int n, int kd, double* ab, int ldab);
320 int C_DPBSV(char uplo, int n, int kd, int nrhs, double* ab, int ldab, double* b, int ldb);
321 int C_DPBSVX(char fact, char uplo, int n, int kd, int nrhs, double* ab, int ldab, double* afb, int ldafb, char equed,
322  double* s, double* b, int ldb, double* x, int ldx, double* rcond, double* ferr, double* berr, double* work,
323  int* iwork);
324 int C_DPBTRF(char uplo, int n, int kd, double* ab, int ldab);
325 int C_DPBTRS(char uplo, int n, int kd, int nrhs, double* ab, int ldab, double* b, int ldb);
326 int C_DPOCON(char uplo, int n, double* a, int lda, double anorm, double* rcond, double* work, int* iwork);
327 int C_DPOEQU(int n, double* a, int lda, double* s, double* scond, double* amax);
328 int C_DPORFS(char uplo, int n, int nrhs, double* a, int lda, double* af, int ldaf, double* b, int ldb, double* x,
329  int ldx, double* ferr, double* berr, double* work, int* iwork);
330 int C_DPOSV(char uplo, int n, int nrhs, double* a, int lda, double* b, int ldb);
331 int C_DPOSVX(char fact, char uplo, int n, int nrhs, double* a, int lda, double* af, int ldaf, char equed, double* s,
332  double* b, int ldb, double* x, int ldx, double* rcond, double* ferr, double* berr, double* work,
333  int* iwork);
334 int C_DPOTRF(char uplo, int n, double* a, int lda);
335 int C_DPOTRI(char uplo, int n, double* a, int lda);
336 int C_DPOTRS(char uplo, int n, int nrhs, double* a, int lda, double* b, int ldb);
337 int C_DPPCON(char uplo, int n, double* ap, double anorm, double* rcond, double* work, int* iwork);
338 int C_DPPEQU(char uplo, int n, double* ap, double* s, double* scond, double* amax);
339 int C_DPPRFS(char uplo, int n, int nrhs, double* ap, double* afp, double* b, int ldb, double* x, int ldx, double* ferr,
340  double* berr, double* work, int* iwork);
341 int C_DPPSV(char uplo, int n, int nrhs, double* ap, double* b, int ldb);
342 int C_DPPSVX(char fact, char uplo, int n, int nrhs, double* ap, double* afp, char equed, double* s, double* b, int ldb,
343  double* x, int ldx, double* rcond, double* ferr, double* berr, double* work, int* iwork);
344 int C_DPPTRF(char uplo, int n, double* ap);
345 int C_DPPTRI(char uplo, int n, double* ap);
346 int C_DPPTRS(char uplo, int n, int nrhs, double* ap, double* b, int ldb);
347 int C_DPTCON(int n, double* d, double* e, double anorm, double* rcond, double* work);
348 int C_DPTEQR(char compz, int n, double* d, double* e, double* z, int ldz, double* work);
349 int C_DPTRFS(int n, int nrhs, double* d, double* e, double* df, double* ef, double* b, int ldb, double* x, int ldx,
350  double* ferr, double* berr, double* work);
351 int C_DPTSV(int n, int nrhs, double* d, double* e, double* b, int ldb);
352 int C_DPTSVX(char fact, int n, int nrhs, double* d, double* e, double* df, double* ef, double* b, int ldb, double* x,
353  int ldx, double* rcond, double* ferr, double* berr, double* work);
354 int C_DPTTRF(int n, double* d, double* e);
355 int C_DPTTRS(int n, int nrhs, double* d, double* e, double* b, int ldb);
356 int C_DSBEV(char jobz, char uplo, int n, int kd, double* ab, int ldab, double* w, double* z, int ldz, double* work);
357 int C_DSBEVD(char jobz, char uplo, int n, int kd, double* ab, int ldab, double* w, double* z, int ldz, double* work,
358  int lwork, int* iwork, int liwork);
359 int C_DSBEVX(char jobz, char range, char uplo, int n, int kd, double* ab, int ldab, double* q, int ldq, double vl,
360  double vu, int il, int iu, double abstol, int* m, double* w, double* z, int ldz, double* work, int* iwork,
361  int* ifail);
362 int C_DSBGST(char vect, char uplo, int n, int ka, int kb, double* ab, int ldab, double* bb, int ldbb, double* x,
363  int ldx, double* work);
364 int C_DSBGV(char jobz, char uplo, int n, int ka, int kb, double* ab, int ldab, double* bb, int ldbb, double* w,
365  double* z, int ldz, double* work);
366 int C_DSBGVD(char jobz, char uplo, int n, int ka, int kb, double* ab, int ldab, double* bb, int ldbb, double* w,
367  double* z, int ldz, double* work, int lwork, int* iwork, int liwork);
368 int C_DSBGVX(char jobz, char range, char uplo, int n, int ka, int kb, double* ab, int ldab, double* bb, int ldbb,
369  double* q, int ldq, double vl, double vu, int il, int iu, double abstol, int* m, double* w, double* z,
370  int ldz, double* work, int* iwork, int* ifail);
371 int C_DSBTRD(char vect, char uplo, int n, int kd, double* ab, int ldab, double* d, double* e, double* q, int ldq,
372  double* work);
373 int C_DSGESV(int n, int nrhs, double* a, int lda, int* ipiv, double* b, int ldb, double* x, int ldx, double* work,
374  int* iter);
375 int C_DSPCON(char uplo, int n, double* ap, int* ipiv, double anorm, double* rcond, double* work, int* iwork);
376 int C_DSPEV(char jobz, char uplo, int n, double* ap, double* w, double* z, int ldz, double* work);
377 int C_DSPEVD(char jobz, char uplo, int n, double* ap, double* w, double* z, int ldz, double* work, int lwork,
378  int* iwork, int liwork);
379 int C_DSPEVX(char jobz, char range, char uplo, int n, double* ap, double vl, double vu, int il, int iu, double abstol,
380  int* m, double* w, double* z, int ldz, double* work, int* iwork, int* ifail);
381 int C_DSPGST(int itype, char uplo, int n, double* ap, double* bp);
382 int C_DSPGV(int itype, char jobz, char uplo, int n, double* ap, double* bp, double* w, double* z, int ldz,
383  double* work);
384 int C_DSPGVD(int itype, char jobz, char uplo, int n, double* ap, double* bp, double* w, double* z, int ldz,
385  double* work, int lwork, int* iwork, int liwork);
386 int C_DSPGVX(int itype, char jobz, char range, char uplo, int n, double* ap, double* bp, double vl, double vu, int il,
387  int iu, double abstol, int* m, double* w, double* z, int ldz, double* work, int* iwork, int* ifail);
388 int C_DSPRFS(char uplo, int n, int nrhs, double* ap, double* afp, int* ipiv, double* b, int ldb, double* x, int ldx,
389  double* ferr, double* berr, double* work, int* iwork);
390 int C_DSPSV(char uplo, int n, int nrhs, double* ap, int* ipiv, double* b, int ldb);
391 int C_DSPSVX(char fact, char uplo, int n, int nrhs, double* ap, double* afp, int* ipiv, double* b, int ldb, double* x,
392  int ldx, double* rcond);
393 int C_DSPTRD(char uplo, int n, double* ap, double* d, double* e, double* tau);
394 int C_DSPTRF(char uplo, int n, double* ap, int* ipiv);
395 int C_DSPTRI(char uplo, int n, double* ap, int* ipiv, double* work);
396 int C_DSPTRS(char uplo, int n, int nrhs, double* ap, int* ipiv, double* b, int ldb);
397 int C_DSTEBZ(char range, char order, int n, double vl, double vu, int il, int iu, double abstol, double* d, double* e,
398  int* m, int* nsplit, double* w, int* iblock, int* isplit, double* work, int* iwork);
399 int C_DSTEDC(char compz, int n, double* d, double* e, double* z, int ldz, double* work, int lwork, int* iwork,
400  int liwork);
401 int C_DSTEGR(char jobz, char range, int n, double* d, double* e, double vl, double vu, int il, int iu, double abstol,
402  int* m, double* w, double* z, int ldz, int* isuppz, double* work, int lwork, int* iwork, int liwork);
403 int C_DSTEIN(int n, double* d, double* e, int m, double* w, int* iblock, int* isplit, double* z, int ldz, double* work,
404  int* iwork, int* ifail);
405 int C_DSTEQR(char compz, int n, double* d, double* e, double* z, int ldz, double* work);
406 int C_DSTERF(int n, double* d, double* e);
407 int C_DSTEV(char jobz, int n, double* d, double* e, double* z, int ldz, double* work);
408 int C_DSTEVD(char jobz, int n, double* d, double* e, double* z, int ldz, double* work, int lwork, int* iwork,
409  int liwork);
410 int C_DSTEVR(char jobz, char range, int n, double* d, double* e, double vl, double vu, int il, int iu, double abstol,
411  int* m, double* w, double* z, int ldz, int* isuppz, double* work, int lwork, int* iwork, int liwork);
412 int C_DSTEVX(char jobz, char range, int n, double* d, double* e, double vl, double vu, int il, int iu, double abstol,
413  int* m, double* w, double* z, int ldz, double* work, int* iwork, int* ifail);
414 int C_DSYCON(char uplo, int n, double* a, int lda, int* ipiv, double anorm, double* rcond, double* work, int* iwork);
415 int C_DSYEV(char jobz, char uplo, int n, double* a, int lda, double* w, double* work, int lwork);
416 PSI_API
417 int C_DSYEVD(char jobz, char uplo, int n, double* a, int lda, double* w, double* work, int lwork, int* iwork,
418  int liwork);
419 int C_DSYEVR(char jobz, char range, char uplo, int n, double* a, int lda, double vl, double vu, int il, int iu,
420  double abstol, int* m, double* w, double* z, int ldz, int* isuppz, double* work, int lwork, int* iwork,
421  int liwork);
422 int C_DSYEVX(char jobz, char range, char uplo, int n, double* a, int lda, double vl, double vu, int il, int iu,
423  double abstol, int* m, double* w, double* z, int ldz, double* work, int lwork, int* iwork, int* ifail);
424 int C_DSYGST(int itype, char uplo, int n, double* a, int lda, double* b, int ldb);
425 PSI_API
426 int C_DSYGV(int itype, char jobz, char uplo, int n, double* a, int lda, double* b, int ldb, double* w,
427  double* work, int lwork);
428 int C_DSYGVD(int itype, char jobz, char uplo, int n, double* a, int lda, double* b, int ldb, double* w, double* work,
429  int lwork, int* iwork, int liwork);
430 int C_DSYGVX(int itype, char jobz, char range, char uplo, int n, double* a, int lda, double* b, int ldb, double vl,
431  double vu, int il, int iu, double abstol, int* m, double* w, double* z, int ldz, double* work, int lwork,
432  int* iwork, int* ifail);
433 int C_DSYRFS(char uplo, int n, int nrhs, double* a, int lda, double* af, int ldaf, int* ipiv, double* b, int ldb,
434  double* x, int ldx, double* ferr, double* berr, double* work, int* iwork);
435 int C_DSYSV(char uplo, int n, int nrhs, double* a, int lda, int* ipiv, double* b, int ldb, double* work, int lwork);
436 int C_DSYSVX(char fact, char uplo, int n, int nrhs, double* a, int lda, double* af, int ldaf, int* ipiv, double* b,
437  int ldb, double* x, int ldx, double* rcond);
438 int C_DSYTRD(char uplo, int n, double* a, int lda, double* d, double* e, double* tau, double* work, int lwork);
439 int C_DSYTRF(char uplo, int n, double* a, int lda, int* ipiv, double* work, int lwork);
440 int C_DSYTRI(char uplo, int n, double* a, int lda, int* ipiv, double* work);
441 int C_DSYTRS(char uplo, int n, int nrhs, double* a, int lda, int* ipiv, double* b, int ldb);
442 int C_DTBCON(char norm, char uplo, char diag, int n, int kd, double* ab, int ldab, double* rcond, double* work,
443  int* iwork);
444 int C_DTBRFS(char uplo, char trans, char diag, int n, int kd, int nrhs, double* ab, int ldab, double* b, int ldb,
445  double* x, int ldx, double* ferr, double* berr, double* work, int* iwork);
446 int C_DTBTRS(char uplo, char trans, char diag, int n, int kd, int nrhs, double* ab, int ldab, double* b, int ldb);
447 int C_DTGEVC(char side, char howmny, int n, double* s, int lds, double* p, int ldp, double* vl, int ldvl, double* vr,
448  int ldvr, int mm, int* m, double* work);
449 int C_DTGEXC(int n, double* a, int lda, double* b, int ldb, double* q, int ldq, double* z, int ldz, int* ifst,
450  int* ilst, double* work, int lwork);
451 int C_DTGSEN(int ijob, int n, double* a, int lda, double* b, int ldb, double* alphar, double* alphai, double* beta,
452  double* q, int ldq, double* z, int ldz, int* m, double* pl, double* pr, double* dif, double* work,
453  int lwork, int* iwork, int liwork);
454 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,
455  double tola, double tolb, double* alpha, double* beta, double* u, int ldu, double* v, int ldv, double* q,
456  int ldq, double* work, int* ncycle);
457 int C_DTGSNA(char job, char howmny, int n, double* a, int lda, double* b, int ldb, double* vl, int ldvl, double* vr,
458  int ldvr, double* s, double* dif, int mm, int* m, double* work, int lwork, int* iwork);
459 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,
460  int ldd, double* e, int lde, double* f, int ldf, double* dif, double* scale, double* work, int lwork,
461  int* iwork);
462 int C_DTPCON(char norm, char uplo, char diag, int n, double* ap, double* rcond, double* work, int* iwork);
463 int C_DTPRFS(char uplo, char trans, char diag, int n, int nrhs, double* ap, double* b, int ldb, double* x, int ldx,
464  double* ferr, double* berr, double* work, int* iwork);
465 int C_DTPTRI(char uplo, char diag, int n, double* ap);
466 int C_DTPTRS(char uplo, char trans, char diag, int n, int nrhs, double* ap, double* b, int ldb);
467 int C_DTRCON(char norm, char uplo, char diag, int n, double* a, int lda, double* rcond, double* work, int* iwork);
468 int C_DTREVC(char side, char howmny, int n, double* t, int ldt, double* vl, int ldvl, double* vr, int ldvr, int mm,
469  int* m, double* work);
470 int C_DTREXC(char compq, int n, double* t, int ldt, double* q, int ldq, int* ifst, int* ilst, double* work);
471 int C_DTRRFS(char uplo, char trans, char diag, int n, int nrhs, double* a, int lda, double* b, int ldb, double* x,
472  int ldx, double* ferr, double* berr, double* work, int* iwork);
473 int C_DTRSEN(char job, char compq, int n, double* t, int ldt, double* q, int ldq, double* wr, double* wi, int* m,
474  double* s, double* sep, double* work, int lwork, int* iwork, int liwork);
475 int C_DTRSNA(char job, char howmny, int n, double* t, int ldt, double* vl, int ldvl, double* vr, int ldvr, double* s,
476  double* sep, int mm, int* m, double* work, int ldwork, int* iwork);
477 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,
478  double* scale);
479 int C_DTRTRI(char uplo, char diag, int n, double* a, int lda);
480 int C_DTRTRS(char uplo, char trans, char diag, int n, int nrhs, double* a, int lda, double* b, int ldb);
481 PSI_DEPRECATED("DTZRQF will soon be removed from LAPACK. Please use DTZRZF")
482 int C_DTZRQF(int m, int n, double* a, int lda, double* tau);
483 int C_DTZRZF(int m, int n, double* a, int lda, double* tau, double* work, int lwork);
484 } // namespace psi
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)
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)
PSI_API 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:509
size_t C_IDAMAX(size_t length, double *x, int inc_x)
Definition: blas_intfc.cc:299
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)
int C_DSPTRD(char uplo, int n, double *ap, double *d, double *e, double *tau)
int C_DSYTRF(char uplo, int n, double *a, int lda, int *ipiv, double *work, int lwork)
int C_DORGTR(char uplo, int n, double *a, int lda, double *tau, double *work, int lwork)
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)
uint64_t fact(int n)
Definition: solidharmonics.cc:53
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)
int C_DORGQL(int m, int n, int k, double *a, int lda, double *tau, double *work, int lwork)
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:1634
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:738
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)
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)
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)
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)
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)
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)
int C_DSPTRF(char uplo, int n, double *ap, int *ipiv)
void timer_on(const std::string &key)
Definition: timer.cc:1066
double factorial(int n)
Definition: probabil.cc:47
double PSI_API C_DNRM2(size_t length, double *x, int inc_x)
Definition: blas_intfc.cc:243
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)
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)
int C_DSYTRD(char uplo, int n, double *a, int lda, double *d, double *e, double *tau, double *work, int lwork)
int C_DTREXC(char compq, int n, double *t, int ldt, double *q, int ldq, int *ifst, int *ilst, double *work)
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)
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)
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)
int C_DSTEVD(char jobz, int n, double *d, double *e, double *z, int ldz, double *work, int lwork, int *iwork, int liwork)
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)
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)
int C_DGECON(char norm, int n, double *a, int lda, double anorm, double *rcond, double *work, int *iwork)
int C_DSPEV(char jobz, char uplo, int n, double *ap, double *w, double *z, int ldz, double *work)
int C_DGBTRF(int m, int n, int kl, int ku, double *ab, int ldab, int *ipiv)
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)
int C_DSYTRI(char uplo, int n, double *a, int lda, int *ipiv, double *work)
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)
int C_DSYCON(char uplo, int n, double *a, int lda, int *ipiv, double anorm, double *rcond, double *work, int *iwork)
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)
int C_DORGHR(int n, int ilo, int ihi, double *a, int lda, double *tau, double *work, int lwork)
void print_block(double *, int, int, FILE *)
void timer_init()
Definition: timer.cc:984
double df[MAX_DF]
Definition: wavefunction.cc:67
void C_DSPR2(char uplo, int n, double alpha, double *x, int incx, double *y, int incy, double *ap)
Definition: blas_intfc23.cc:923
int C_DPPTRS(char uplo, int n, int nrhs, double *ap, double *b, int ldb)
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)
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)
void C_DTRMV(char uplo, char trans, char diag, int n, double *a, int lda, double *x, int incx)
Definition: blas_intfc23.cc:2402
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)
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_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)
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)
int C_DPBTRF(char uplo, int n, int kd, double *ab, int ldab)
int C_DSYEV(char jobz, char uplo, int n, double *A, int lda, double *w, double *work, int lwork)
Definition: lapack_intfc.h:463
void PSI_API C_DAXPY(size_t length, double a, double *x, int inc_x, double *y, int inc_y)
Definition: blas_intfc.cc:121
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)
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)
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)
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)
int C_DPOSV(char uplo, int n, int nrhs, double *a, int lda, double *b, int ldb)
int C_DSPCON(char uplo, int n, double *ap, int *ipiv, double anorm, double *rcond, double *work, int *iwork)
int C_DPBCON(char uplo, int n, int kd, double *ab, int ldab, double anorm, double *rcond, double *work, int *iwork)
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)
int C_DTPTRI(char uplo, char diag, int n, double *ap)
int C_DTPCON(char norm, char uplo, char diag, int n, double *ap, double *rcond, double *work, int *iwork)
int C_DPTEQR(char compz, int n, double *d, double *e, double *z, int ldz, double *work)
int C_DOPGTR(char uplo, int n, double *ap, double *tau, double *q, int ldq, double *work)
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)
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)
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)
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)
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)
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)
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)
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:637
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)
int C_DPOTRI(char uplo, int n, double *A, int lda)
Definition: lapack_intfc.h:296
int C_DGETRS(char trans, int n, int nrhs, double *a, int lda, int *ipiv, double *b, int ldb)
int nao
Definition: dx_write.cc:56
int C_DGEQLF(int m, int n, double *a, int lda, double *tau, double *work, int lwork)
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:1783
PSI_API 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:196
int C_DPBSTF(char uplo, int n, int kd, double *ab, int ldab)
void C_DSPR(char uplo, int n, double alpha, double *x, int incx, double *ap)
Definition: blas_intfc23.cc:825
int C_DPPTRI(char uplo, int n, double *ap)
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)
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)
void C_DSYR(char uplo, int n, double alpha, double *x, int incx, double *a, int lda)
Definition: blas_intfc23.cc:1262
void C_DTPSV(char uplo, char trans, char diag, int n, double *ap, double *x, int incx)
Definition: blas_intfc23.cc:2154
int C_DGERQF(int m, int n, double *a, int lda, double *tau, double *work, int lwork)
int C_DSTEQR(char compz, int n, double *d, double *e, double *z, int ldz, double *work)
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)
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)
int C_DGTSV(int n, int nrhs, double *dl, double *d, double *du, double *b, int ldb)
int C_DGEQPF(int m, int n, double *a, int lda, int *jpvt, double *tau, double *work)
double PSI_API C_DASUM(size_t length, double *x, int inc_x)
Definition: blas_intfc.cc:271
int C_DTRTRI(char uplo, char diag, int n, double *a, int lda)
void PSI_API C_DROT(size_t length, double *x, int inc_x, double *y, int inc_y, double costheta, double sintheta)
Definition: blas_intfc.cc:188
double combinations(int n, int k)
Definition: probabil.cc:70
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)
int C_DSPTRI(char uplo, int n, double *ap, int *ipiv, double *work)
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:1363
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)
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)
int C_DDISNA(char job, int m, int n, double *d, double *sep)
int C_DSTERF(int n, double *d, double *e)
int C_DPOTRS(char uplo, int n, int nrhs, double *A, int lda, double *B, int ldb)
Definition: lapack_intfc.h:322
int C_DPTTRS(int n, int nrhs, double *d, double *e, double *b, int ldb)
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)
PSI_API 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)
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:1171
int C_DGEEV(int n, double **a, int lda, double *wr, double *wi, double **vl, int ldvl, double **vr, int ldvr, double *work, int lwork, int info)
Definition: lapack_intfc.h:126
int C_DTZRZF(int m, int n, double *a, int lda, double *tau, double *work, int lwork)
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)
int C_DGEQRF(int m, int n, double *a, int lda, double *tau, double *work, int lwork)
PSI_API int C_DSYEVD(char jobz, char uplo, int n, double *a, int lda, double *w, double *work, int lwork, int *iwork, int liwork)
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)
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)
void PSI_API C_DSCAL(size_t length, double alpha, double *vec, int inc)
Definition: blas_intfc.cc:166
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)
int C_DPBSV(char uplo, int n, int kd, int nrhs, double *ab, int ldab, double *b, int ldb)
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)
int C_DORGLQ(int m, int n, int k, double *a, int lda, double *tau, double *work, int lwork)
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:1061
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)
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)
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)
void PSI_API C_DSWAP(size_t length, double *x, int inc_x, double *y, int inc_y)
Definition: blas_intfc.cc:96
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)
int C_DGETRI(int n, double *a, int lda, int *ipiv, double *work, int lwork)
Definition: lapack_intfc.h:272
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)
int C_DGEEQU(int m, int n, double *a, int lda, double *r, double *c, double *rowcnd, double *colcnd, double *amax)
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)
int C_DSBEV(char jobz, char uplo, int n, int kd, double *ab, int ldab, double *w, double *z, int ldz, double *work)
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)
int C_DSYTRS(char uplo, int n, int nrhs, double *a, int lda, int *ipiv, double *b, int ldb)
int C_DPBEQU(char uplo, int n, int kd, double *ab, int ldab, double *s, double *scond, double *amax)
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)
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)
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)
int C_DTRCON(char norm, char uplo, char diag, int n, double *a, int lda, double *rcond, double *work, int *iwork)
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)
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)
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)
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)
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)
int C_DGEQP3(int m, int n, double *a, int lda, int *jpvt, double *tau, double *work, int lwork)
int C_DGELS(char trans, int m, int n, int nrhs, double *a, int lda, double *b, int ldb, double *work, int lwork)
int C_DGESV(int n, int nrhs, double *a, int lda, int *ipiv, double *b, int ldb)
Definition: lapack_intfc.h:173
int C_DGTTRF(int n, double *dl, double *d, double *du, double *du2, int *ipiv)
void PSI_API C_DCOPY(size_t length, double *x, int inc_x, double *y, int inc_y)
Definition: blas_intfc.cc:145
int C_DGEBAL(char job, int n, double *a, int lda, int *ilo, int *ihi, double *scale)
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)
int C_DORGBR(char vect, int m, int n, int k, double *a, int lda, double *tau, double *work, int lwork)
int C_DSPGV(int itype, char jobz, char uplo, int n, double *ap, double *bp, double *w, double *z, int ldz, double *work)
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)
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)
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)
int C_DGBTRS(char trans, int n, int kl, int ku, int nrhs, double *ab, int ldab, int *ipiv, double *b, int ldb)
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)
void stop_skip_timers()
Definition: timer.cc:1050
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)
int C_DPPSV(char uplo, int n, int nrhs, double *ap, double *b, int ldb)
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)
int C_DTBTRS(char uplo, char trans, char diag, int n, int kd, int nrhs, double *ab, int ldab, double *b, int ldb)
void dx_read(double **V_eff, double *phi_ao, double *phi_so, int nao, int nso, double **u)
Definition: dx_read.cc:66
int C_DPTSV(int n, int nrhs, double *d, double *e, double *b, int ldb)
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)
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)
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:1504
int C_DGEBAK(char job, char side, int n, int ilo, int ihi, double *scale, int m, double *v, int ldv)
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)
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:189
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)
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:2290
void timer_done()
Definition: timer.cc:1003
int C_DPOTRF(char uplo, int n, double *A, int lda)
Definition: lapack_intfc.h:234
int C_DPOEQU(int n, double *a, int lda, double *s, double *scond, double *amax)
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)
CCTransform * trans
Definition: psimrcc/main.cc:80
void parallel_timer_on(const std::string &key, int thread_rank)
Definition: timer.cc:1173
int C_DPPTRF(char uplo, int n, double *ap)
int C_DGTTRS(char trans, int n, int nrhs, double *dl, double *d, double *du, double *du2, int *ipiv, double *b, int ldb)
#define PSI_API
Definition: pragma.h:155
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)
int C_DGELQF(int m, int n, double *a, int lda, double *tau, double *work, int lwork)
int C_DPBTRS(char uplo, int n, int kd, int nrhs, double *ab, int ldab, double *b, int ldb)
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:2541
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)
int C_DGGBAK(char job, char side, int n, int ilo, int ihi, double *lscale, double *rscale, int m, double *v, int ldv)
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)
int C_DSYGST(int itype, char uplo, int n, double *a, int lda, double *b, int ldb)
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)
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)
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)
int C_DTBCON(char norm, char uplo, char diag, int n, int kd, double *ab, int ldab, double *rcond, double *work, int *iwork)
int C_DPPEQU(char uplo, int n, double *ap, double *s, double *scond, double *amax)
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)
void start_skip_timers()
Definition: timer.cc:1043
double PSI_API C_DDOT(size_t length, double *x, int inc_x, double *y, int inc_y)
Definition: blas_intfc.cc:214
int C_DGEBRD(int m, int n, double *a, int lda, double *d, double *e, double *tauq, double *taup, double *work, int lwork)
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)
int C_DTZRQF(int m, int n, double *a, int lda, double *tau)
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)
int pople(double **A, double *x, int dimen, int, double tolerance, std::string out, int print_lvl)
Definition: pople.cc:60
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)
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)
int C_DGEHRD(int n, int ilo, int ihi, double *a, int lda, double *tau, double *work, int lwork)
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)
void free_3d_array(double ***A, int p, int q)
Definition: 3d_array.cc:81
void diag()
Definition: diag.cc:134
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:1935
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)
int C_DPTTRF(int n, double *d, double *e)
double invert_matrix(double **a, double **y, int N, std::string out)
Definition: invert.cc:67
PSI_API 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:424
int * get_frzvpi()
void dirprd_block(double **A, double **B, int rows, int cols)
Definition: dirprd_block.cc:53
PSI_API 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:324
void parallel_timer_off(const std::string &key, int thread_rank)
Definition: timer.cc:1216
int C_DSTEV(char jobz, int n, double *d, double *e, double *z, int ldz, double *work)
int C_DORGRQ(int m, int n, int k, double *a, int lda, double *tau, double *work, int lwork)
#define PSI_DEPRECATED(msg)
Definition: pragma.h:164
int C_DPPCON(char uplo, int n, double *ap, double anorm, double *rcond, double *work, int *iwork)
int C_DGBSV(int n, int kl, int ku, int nrhs, double *ab, int ldab, int *ipiv, double *b, int ldb)
PSI_API 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)
void C_DTRSV(char uplo, char trans, char diag, int n, double *a, int lda, double *x, int incx)
Definition: blas_intfc23.cc:2656
int C_DOPMTR(char side, char uplo, char trans, int m, int n, double *ap, double *tau, double *c, int ldc, double *work)
void timer_off(const std::string &key)
Definition: timer.cc:1102
int C_DSPGST(int itype, char uplo, int n, double *ap, double *bp)
int C_DORGQR(int m, int n, int k, double *a, int lda, double *tau, double *work, int lwork)
int C_DSPTRS(char uplo, int n, int nrhs, double *ap, int *ipiv, double *b, int ldb)
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)
PSI_API int schmidt_add(double **A, int rows, int cols, double *v)
Definition: libqt/schmidt_add.cc:64
int * get_frzcpi()
PSI_API 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 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)
int C_DGETRF(int nrow, int ncol, double *a, int lda, int *ipiv)
Definition: lapack_intfc.h:207
int C_DSPSV(char uplo, int n, int nrhs, double *ap, int *ipiv, double *b, int ldb)
void C_DTPMV(char uplo, char trans, char diag, int n, double *ap, double *x, int incx)
Definition: blas_intfc23.cc:2043
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)
int C_DPOCON(char uplo, int n, double *a, int lda, double anorm, double *rcond, double *work, int *iwork)
void mat_print(double **matrix, int rows, int cols, std::string out)
Definition: mat_print.cc:51
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)