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 #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 } // namespace psi
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 PSI_API 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 PSI_API 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 void reorder_qt_uhf(int* docc, int* socc, int* frozen_docc, int* frozen_uocc, int* order_alpha, int* order_beta,
65  int* orbspi, int nirreps);
66 // int ras_set(int nirreps, int nbfso, int freeze_core, int *orbspi,
67 // int *docc, int *socc, int *frdocc, int *fruocc,
68 // int **ras_opi, int *order, int ras_type);
69 // int ras_set2(int nirreps, int nbfso, int delete_fzdocc,
70 // int delete_restrdocc, int *orbspi,
71 // int *docc, int *socc, int *frdocc, int *fruocc,
72 // int *restrdocc, int *restruocc, int **ras_opi, int *order,
73 // int ras_type, int hoffmann, Options& options);
74 int ras_set3(int nirreps, int nmo, int* orbspi, int* docc, int* socc, int* frdocc, int* fruocc, int* restrdocc,
75  int* restruocc, int** ras_opi, int* core_guess, int* order, int ras_type, bool is_mcscf, Options& options);
76 void newmm_rking(double** A, int transa, double** B, int transb, double** C, int num_rows, int num_links, int num_cols,
77  double alpha, double beta);
78 double dot_block(double** A, double** B, int rows, int cols, double alpha);
79 void dirprd_block(double** A, double** B, int rows, int cols);
80 int pople(double** A, double* x, int dimen, int num_vecs, double tolerance, std::string out_fname, int print_lvl);
81 void mat_print(double** A, int rows, int cols, std::string out_fname);
82 
83 void timer_init();
84 void timer_done();
85 void timer_on(const std::string& key);
86 void timer_off(const std::string& key);
87 void parallel_timer_on(const std::string& key, int thread_rank);
88 void parallel_timer_off(const std::string& key, int thread_rank);
89 void start_skip_timers();
90 void stop_skip_timers();
91 
92 void print_block(double*, int, int, FILE*);
93 
94 int david(double** A, int N, int M, double* eps, double** v, double cutoff, int print);
95 
96 int* get_frzcpi();
97 int* get_frzvpi();
98 int cc_excited(const char* wfn);
99 int cc_excited(std::string wfn);
100 void free_3d_array(double*** A, int p, int q);
101 double*** init_3d_array(int p, int q, int r);
102 
103 #define MAX_RAS_SPACES 4
104 
105 // BLAS 1 Double routines
106 void C_DROT(size_t ntot, double* x, int incx, double* y, int incy, double costheta, double sintheta);
107 void C_DSWAP(size_t length, double* x, int incx, double* y, int inc_y);
108 void C_DSCAL(size_t len, double alpha, double* vec, int inc);
109 void C_DCOPY(size_t length, double* x, int inc_x, double* y, int inc_y);
110 void C_DAXPY(size_t length, double a, double* x, int inc_x, double* y, int inc_y);
111 double C_DDOT(size_t n, double* X, int inc_x, double* Y, int inc_y);
112 double C_DNRM2(size_t n, double* X, int inc_x);
113 double C_DASUM(size_t n, double* X, int inc_x);
114 size_t C_IDAMAX(size_t n, double* X, int inc_x);
115 
116 // BLAS 2 Double routines
117 void C_DGBMV(char trans, int m, int n, int kl, int ku, double alpha, double* a, int lda, double* x, int incx,
118  double beta, double* y, int incy);
119 PSI_API void C_DGEMV(char trans, int m, int n, double alpha, double* a, int lda, double* x, int incx, double beta,
120  double* y, int incy);
121 PSI_API void C_DGER(int m, int n, double alpha, double* x, int incx, double* y, int incy, double* a, int lda);
122 void C_DSBMV(char uplo, int n, int k, double alpha, double* a, int lda, double* x, int incx, double beta, double* y,
123  int incy);
124 void C_DSPMV(char uplo, int n, double alpha, double* ap, double* x, int incx, double beta, double* y, int incy);
125 void C_DSPR(char uplo, int n, double alpha, double* x, int incx, double* ap);
126 void C_DSPR2(char uplo, int n, double alpha, double* x, int incx, double* y, int incy, double* ap);
127 void C_DSYMV(char uplo, int n, double alpha, double* a, int lda, double* x, int incx, double beta, double* y, int incy);
128 void C_DSYR(char uplo, int n, double alpha, double* x, int incx, double* a, int lda);
129 void C_DSYR2(char uplo, int n, double alpha, double* x, int incx, double* y, int incy, double* a, int lda);
130 void C_DTBMV(char uplo, char trans, char diag, int n, int k, double* a, int lda, double* x, int incx);
131 void C_DTBSV(char uplo, char trans, char diag, int n, int k, double* a, int lda, double* x, int incx);
132 void C_DTPMV(char uplo, char trans, char diag, int n, double* ap, double* x, int incx);
133 void C_DTPSV(char uplo, char trans, char diag, int n, double* ap, double* x, int incx);
134 void C_DTRMV(char uplo, char trans, char diag, int n, double* a, int lda, double* x, int incx);
135 void C_DTRSM(char side, char uplo, char transa, char diag, int m, int n, double alpha, double* a, int lda, double* b,
136  int ldb);
137 
138 // BLAS 3 Double routines
139 PSI_API void C_DGEMM(char transa, char transb, int m, int n, int k, double alpha, double* a, int lda, double* b,
140  int ldb, double beta, double* c, int ldc);
141 void C_DSYMM(char side, char uplo, int m, int n, double alpha, double* a, int lda, double* b, int ldb, double beta,
142  double* c, int ldc);
143 void C_DTRMM(char side, char uplo, char transa, char diag, int m, int n, double alpha, double* a, int lda, double* b,
144  int ldb);
145 void C_DSYRK(char uplo, char trans, int n, int k, double alpha, double* a, int lda, double beta, double* c, int ldc);
146 void C_DSYR2K(char uplo, char trans, int n, int k, double alpha, double* a, int lda, double* b, int ldb, double beta,
147  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 // LAPACK 3.2 Double routines
151 // Sorry guys, I know its rather epic
152 int C_DBDSDC(char uplo, char compq, int n, double* d, double* e, double* u, int ldu, double* vt, int ldvt, double* q,
153  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,
155  int ldu, double* c, int ldc, double* work);
156 int C_DDISNA(char job, int m, int n, double* d, double* sep);
157 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,
158  int ldq, double* pt, int ldpt, double* c, int ldc, double* work);
159 int C_DGBCON(char norm, int n, int kl, int ku, double* ab, int ldab, int* ipiv, double anorm, double* rcond,
160  double* work, int* iwork);
161 int C_DGBEQU(int m, int n, int kl, int ku, double* ab, int ldab, double* r, double* c, double* rowcnd, double* colcnd,
162  double* amax);
163 int C_DGBRFS(char trans, int n, int kl, int ku, int nrhs, double* ab, int ldab, double* afb, int ldafb, int* ipiv,
164  double* b, int ldb, double* x, int ldx, double* ferr, double* berr, double* work, int* iwork);
165 int C_DGBSV(int n, int kl, int ku, int nrhs, double* ab, int ldab, int* ipiv, double* b, int ldb);
166 int C_DGBSVX(char fact, char trans, int n, int kl, int ku, int nrhs, double* ab, int ldab, double* afb, int ldafb,
167  int* ipiv, char equed, double* r, double* c, double* b, int ldb, double* x, int ldx, double* rcond,
168  double* ferr, double* berr, double* work, int* iwork);
169 int C_DGBTRF(int m, int n, int kl, int ku, double* ab, int ldab, int* ipiv);
170 int C_DGBTRS(char trans, int n, int kl, int ku, int nrhs, double* ab, int ldab, int* ipiv, double* b, int ldb);
171 int C_DGEBAK(char job, char side, int n, int ilo, int ihi, double* scale, int m, double* v, int ldv);
172 int C_DGEBAL(char job, int n, double* a, int lda, int* ilo, int* ihi, double* scale);
173 int C_DGEBRD(int m, int n, double* a, int lda, double* d, double* e, double* tauq, double* taup, double* work,
174  int lwork);
175 int C_DGECON(char norm, int n, double* a, int lda, double anorm, double* rcond, double* work, int* iwork);
176 int C_DGEEQU(int m, int n, double* a, int lda, double* r, double* c, double* rowcnd, double* colcnd, double* amax);
177 int C_DGEES(char jobvs, char sort, int n, double* a, int lda, int* sdim, double* wr, double* wi, double* vs, int ldvs,
178  double* work, int lwork);
179 int C_DGEESX(char jobvs, char sort, char sense, int n, double* a, int lda, int* sdim, double* wr, double* wi,
180  double* vs, int ldvs, double* rconde, double* rcondv, double* work, int lwork, int* iwork, int liwork);
181 int C_DGEEV(char jobvl, char jobvr, int n, double* a, int lda, double* wr, double* wi, double* vl, int ldvl, double* vr,
182  int ldvr, double* work, int lwork);
183 int C_DGEEVX(char balanc, char jobvl, char jobvr, char sense, int n, double* a, int lda, double* wr, double* wi,
184  double* vl, int ldvl, double* vr, int ldvr, int* ilo, int* ihi, double* scale, double* abnrm,
185  double* rconde, double* rcondv, double* work, int lwork, int* iwork);
186 int C_DGEGS(char jobvsl, char jobvsr, int n, double* a, int lda, double* b, int ldb, double* alphar, double* alphai,
187  double* beta, double* vsl, int ldvsl, double* vsr, int ldvsr, double* work, int lwork);
188 int C_DGEGV(char jobvl, char jobvr, int n, double* a, int lda, double* b, int ldb, double* alphar, double* alphai,
189  double* beta, double* vl, int ldvl, double* vr, int ldvr, double* work, int lwork);
190 int C_DGEHRD(int n, int ilo, int ihi, double* a, int lda, double* tau, double* work, int lwork);
191 int C_DGELQF(int m, int n, double* a, int lda, double* tau, double* work, int lwork);
192 int C_DGELS(char trans, int m, int n, int nrhs, double* a, int lda, double* b, int ldb, double* work, int lwork);
193 int C_DGELSD(int m, int n, int nrhs, double* a, int lda, double* b, int ldb, double* s, double rcond, int* rank,
194  double* work, int lwork, int* iwork);
195 int C_DGELSS(int m, int n, int nrhs, double* a, int lda, double* b, int ldb, double* s, double rcond, int* rank,
196  double* work, int lwork);
197 int C_DGELSX(int m, int n, int nrhs, double* a, int lda, double* b, int ldb, int* jpvt, double rcond, int* rank,
198  double* work);
199 int C_DGELSY(int m, int n, int nrhs, double* a, int lda, double* b, int ldb, int* jpvt, double rcond, int* rank,
200  double* work, int lwork);
201 int C_DGEQLF(int m, int n, double* a, int lda, double* tau, double* work, int lwork);
202 int C_DGEQP3(int m, int n, double* a, int lda, int* jpvt, double* tau, double* work, int lwork);
203 int C_DGEQPF(int m, int n, double* a, int lda, int* jpvt, double* tau, double* work);
204 int C_DGEQRF(int m, int n, double* a, int lda, double* tau, double* work, int lwork);
205 int C_DGERFS(char trans, int n, int nrhs, double* a, int lda, double* af, int ldaf, int* ipiv, double* b, int ldb,
206  double* x, int ldx, double* ferr, double* berr, double* work, int* iwork);
207 int C_DGERQF(int m, int n, double* a, int lda, double* tau, double* work, int lwork);
208 int C_DGESDD(char jobz, int m, int n, double* a, int lda, double* s, double* u, int ldu, double* vt, int ldvt,
209  double* work, int lwork, int* iwork);
210 int PSI_API C_DGESV(int n, int nrhs, double* a, int lda, int* ipiv, double* b, int ldb);
211 int C_DGESVX(char fact, char trans, int n, int nrhs, double* a, int lda, double* af, int ldaf, int* ipiv, char equed,
212  double* r, double* c, double* b, int ldb, double* x, int ldx, double* rcond, double* ferr, double* berr,
213  double* work, int* iwork);
214 int C_DGETRF(int m, int n, double* a, int lda, int* ipiv);
215 int C_DGETRI(int n, double* a, int lda, int* ipiv, double* work, int lwork);
216 int C_DGETRS(char trans, int n, int nrhs, double* a, int lda, int* ipiv, double* b, int ldb);
217 int C_DGGBAK(char job, char side, int n, int ilo, int ihi, double* lscale, double* rscale, int m, double* v, int ldv);
218 int C_DGGBAL(char job, int n, double* a, int lda, double* b, int ldb, int* ilo, int* ihi, double* lscale,
219  double* rscale, double* work);
220 int C_DGGES(char jobvsl, char jobvsr, char sort, int n, double* a, int lda, double* b, int ldb, int* sdim,
221  double* alphar, double* alphai, double* beta, double* vsl, int ldvsl, double* vsr, int ldvsr, double* work,
222  int lwork);
223 int C_DGGESX(char jobvsl, char jobvsr, char sort, char sense, int n, double* a, int lda, double* b, int ldb, int* sdim,
224  double* alphar, double* alphai, double* beta, double* vsl, int ldvsl, double* vsr, int ldvsr,
225  double* rconde, double* rcondv, double* work, int lwork, int* iwork, int liwork);
226 int C_DGGEV(char jobvl, char jobvr, int n, double* a, int lda, double* b, int ldb, double* alphar, double* alphai,
227  double* beta, double* vl, int ldvl, double* vr, int ldvr, double* work, int lwork);
228 int C_DGGEVX(char balanc, char jobvl, char jobvr, char sense, int n, double* a, int lda, double* b, int ldb,
229  double* alphar, double* alphai, double* beta, double* vl, int ldvl, double* vr, int ldvr, int* ilo,
230  int* ihi, double* lscale, double* rscale, double* abnrm, double* bbnrm, double* rconde, double* rcondv,
231  double* work, int lwork, int* iwork);
232 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,
233  int lwork);
234 int C_DGGHRD(char compq, char compz, int n, int ilo, int ihi, double* a, int lda, double* b, int ldb, double* q,
235  int ldq, double* z, int ldz);
236 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,
237  int lwork);
238 int C_DGGQRF(int n, int m, int p, double* a, int lda, double* taua, double* b, int ldb, double* taub, double* work,
239  int lwork);
240 int C_DGGRQF(int m, int p, int n, double* a, int lda, double* taua, double* b, int ldb, double* taub, double* work,
241  int lwork);
242 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,
243  int ldb, double* alpha, double* beta, double* u, int ldu, double* v, int ldv, double* q, int ldq,
244  double* work, int* iwork);
245 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,
246  double tolb, int* k, int* l, double* u, int ldu, double* v, int ldv, double* q, int ldq, int* iwork,
247  double* tau, double* work);
248 int C_DGTCON(char norm, int n, double* dl, double* d, double* du, double* du2, int* ipiv, double anorm, double* rcond,
249  double* work, int* iwork);
250 int C_DGTRFS(char trans, int n, int nrhs, double* dl, double* d, double* du, double* dlf, double* df, double* duf,
251  double* du2, int* ipiv, double* b, int ldb, double* x, int ldx, double* ferr, double* berr, double* work,
252  int* iwork);
253 int C_DGTSV(int n, int nrhs, double* dl, double* d, double* du, double* b, int ldb);
254 int C_DGTSVX(char fact, char trans, int n, int nrhs, double* dl, double* d, double* du, double* dlf, double* df,
255  double* duf, double* du2, int* ipiv, double* b, int ldb, double* x, int ldx, double* rcond);
256 int C_DGTTRF(int n, double* dl, double* d, double* du, double* du2, int* ipiv);
257 int C_DGTTRS(char trans, int n, int nrhs, double* dl, double* d, double* du, double* du2, int* ipiv, double* b,
258  int ldb);
259 int C_DHGEQZ(char job, char compq, char compz, int n, int ilo, int ihi, double* h, int ldh, double* t, int ldt,
260  double* alphar, double* alphai, double* beta, double* q, int ldq, double* z, int ldz, double* work,
261  int lwork);
262 int C_DHSEIN(char side, char eigsrc, char initv, int n, double* h, int ldh, double* wr, double* wi, double* vl,
263  int ldvl, double* vr, int ldvr, int mm, int* m, double* work, int* ifaill, int* ifailr);
264 int C_DHSEQR(char job, char compz, int n, int ilo, int ihi, double* h, int ldh, double* wr, double* wi, double* z,
265  int ldz, double* work, int lwork);
266 int C_DOPGTR(char uplo, int n, double* ap, double* tau, double* q, int ldq, double* work);
267 int C_DOPMTR(char side, char uplo, char trans, int m, int n, double* ap, double* tau, double* c, int ldc, double* work);
268 int C_DORGBR(char vect, int m, int n, int k, double* a, int lda, double* tau, double* work, int lwork);
269 int C_DORGHR(int n, int ilo, int ihi, double* a, int lda, double* tau, double* work, int lwork);
270 int C_DORGLQ(int m, int n, int k, double* a, int lda, double* tau, double* work, int lwork);
271 int C_DORGQL(int m, int n, int k, double* a, int lda, double* tau, double* work, int lwork);
272 int C_DORGQR(int m, int n, int k, double* a, int lda, double* tau, double* work, int lwork);
273 int C_DORGRQ(int m, int n, int k, double* a, int lda, double* tau, double* work, int lwork);
274 int C_DORGTR(char uplo, int n, double* a, int lda, double* tau, double* work, int lwork);
275 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,
276  double* work, int lwork);
277 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,
278  double* work, int lwork);
279 int C_DORMLQ(char side, char trans, int m, int n, int k, double* a, int lda, double* tau, double* c, int ldc,
280  double* work, int lwork);
281 int C_DORMQL(char side, char trans, int m, int n, int k, double* a, int lda, double* tau, double* c, int ldc,
282  double* work, int lwork);
283 int C_DORMQR(char side, char trans, int m, int n, int k, double* a, int lda, double* tau, double* c, int ldc,
284  double* work, int lwork);
285 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,
286  double* work);
287 int C_DORMRQ(char side, char trans, int m, int n, int k, double* a, int lda, double* tau, double* c, int ldc,
288  double* work, int lwork);
289 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,
290  double* work, int lwork);
291 int C_DORMTR(char side, char uplo, char trans, int m, int n, double* a, int lda, double* tau, double* c, int ldc,
292  double* work, int lwork);
293 int C_DPBCON(char uplo, int n, int kd, double* ab, int ldab, double anorm, double* rcond, double* work, int* iwork);
294 int C_DPBEQU(char uplo, int n, int kd, double* ab, int ldab, double* s, double* scond, double* amax);
295 int C_DPBRFS(char uplo, int n, int kd, int nrhs, double* ab, int ldab, double* afb, int ldafb, double* b, int ldb,
296  double* x, int ldx, double* ferr, double* berr, double* work, int* iwork);
297 int C_DPBSTF(char uplo, int n, int kd, double* ab, int ldab);
298 int C_DPBSV(char uplo, int n, int kd, int nrhs, double* ab, int ldab, double* b, int ldb);
299 int C_DPBSVX(char fact, char uplo, int n, int kd, int nrhs, double* ab, int ldab, double* afb, int ldafb, char equed,
300  double* s, double* b, int ldb, double* x, int ldx, double* rcond, double* ferr, double* berr, double* work,
301  int* iwork);
302 int C_DPBTRF(char uplo, int n, int kd, double* ab, int ldab);
303 int C_DPBTRS(char uplo, int n, int kd, int nrhs, double* ab, int ldab, double* b, int ldb);
304 int C_DPOCON(char uplo, int n, double* a, int lda, double anorm, double* rcond, double* work, int* iwork);
305 int C_DPOEQU(int n, double* a, int lda, double* s, double* scond, double* amax);
306 int C_DPORFS(char uplo, int n, int nrhs, double* a, int lda, double* af, int ldaf, double* b, int ldb, double* x,
307  int ldx, double* ferr, double* berr, double* work, int* iwork);
308 int C_DPOSV(char uplo, int n, int nrhs, double* a, int lda, double* b, int ldb);
309 int C_DPOSVX(char fact, char uplo, int n, int nrhs, double* a, int lda, double* af, int ldaf, char equed, double* s,
310  double* b, int ldb, double* x, int ldx, double* rcond, double* ferr, double* berr, double* work,
311  int* iwork);
312 int C_DPOTRF(char uplo, int n, double* a, int lda);
313 int C_DPOTRI(char uplo, int n, double* a, int lda);
314 int C_DPOTRS(char uplo, int n, int nrhs, double* a, int lda, double* b, int ldb);
315 int C_DPPCON(char uplo, int n, double* ap, double anorm, double* rcond, double* work, int* iwork);
316 int C_DPPEQU(char uplo, int n, double* ap, double* s, double* scond, double* amax);
317 int C_DPPRFS(char uplo, int n, int nrhs, double* ap, double* afp, double* b, int ldb, double* x, int ldx, double* ferr,
318  double* berr, double* work, int* iwork);
319 int C_DPPSV(char uplo, int n, int nrhs, double* ap, double* b, int ldb);
320 int C_DPPSVX(char fact, char uplo, int n, int nrhs, double* ap, double* afp, char equed, double* s, double* b, int ldb,
321  double* x, int ldx, double* rcond, double* ferr, double* berr, double* work, int* iwork);
322 int C_DPPTRF(char uplo, int n, double* ap);
323 int C_DPPTRI(char uplo, int n, double* ap);
324 int C_DPPTRS(char uplo, int n, int nrhs, double* ap, double* b, int ldb);
325 int C_DPTCON(int n, double* d, double* e, double anorm, double* rcond, double* work);
326 int C_DPTEQR(char compz, int n, double* d, double* e, double* z, int ldz, double* work);
327 int C_DPTRFS(int n, int nrhs, double* d, double* e, double* df, double* ef, double* b, int ldb, double* x, int ldx,
328  double* ferr, double* berr, double* work);
329 int C_DPTSV(int n, int nrhs, double* d, double* e, double* b, int ldb);
330 int C_DPTSVX(char fact, int n, int nrhs, double* d, double* e, double* df, double* ef, double* b, int ldb, double* x,
331  int ldx, double* rcond, double* ferr, double* berr, double* work);
332 int C_DPTTRF(int n, double* d, double* e);
333 int C_DPTTRS(int n, int nrhs, double* d, double* e, double* b, int ldb);
334 int C_DSBEV(char jobz, char uplo, int n, int kd, double* ab, int ldab, double* w, double* z, int ldz, double* work);
335 int C_DSBEVD(char jobz, char uplo, int n, int kd, double* ab, int ldab, double* w, double* z, int ldz, double* work,
336  int lwork, int* iwork, int liwork);
337 int C_DSBEVX(char jobz, char range, char uplo, int n, int kd, double* ab, int ldab, double* q, int ldq, double vl,
338  double vu, int il, int iu, double abstol, int* m, double* w, double* z, int ldz, double* work, int* iwork,
339  int* ifail);
340 int C_DSBGST(char vect, char uplo, int n, int ka, int kb, double* ab, int ldab, double* bb, int ldbb, double* x,
341  int ldx, double* work);
342 int C_DSBGV(char jobz, char uplo, int n, int ka, int kb, double* ab, int ldab, double* bb, int ldbb, double* w,
343  double* z, int ldz, double* work);
344 int C_DSBGVD(char jobz, char uplo, int n, int ka, int kb, double* ab, int ldab, double* bb, int ldbb, double* w,
345  double* z, int ldz, double* work, int lwork, int* iwork, int liwork);
346 int C_DSBGVX(char jobz, char range, char uplo, int n, int ka, int kb, double* ab, int ldab, double* bb, int ldbb,
347  double* q, int ldq, double vl, double vu, int il, int iu, double abstol, int* m, double* w, double* z,
348  int ldz, double* work, int* iwork, int* ifail);
349 int C_DSBTRD(char vect, char uplo, int n, int kd, double* ab, int ldab, double* d, double* e, double* q, int ldq,
350  double* work);
351 int C_DSGESV(int n, int nrhs, double* a, int lda, int* ipiv, double* b, int ldb, double* x, int ldx, double* work,
352  int* iter);
353 int C_DSPCON(char uplo, int n, double* ap, int* ipiv, double anorm, double* rcond, double* work, int* iwork);
354 int C_DSPEV(char jobz, char uplo, int n, double* ap, double* w, double* z, int ldz, double* work);
355 int C_DSPEVD(char jobz, char uplo, int n, double* ap, double* w, double* z, int ldz, double* work, int lwork,
356  int* iwork, int liwork);
357 int C_DSPEVX(char jobz, char range, char uplo, int n, double* ap, double vl, double vu, int il, int iu, double abstol,
358  int* m, double* w, double* z, int ldz, double* work, int* iwork, int* ifail);
359 int C_DSPGST(int itype, char uplo, int n, double* ap, double* bp);
360 int C_DSPGV(int itype, char jobz, char uplo, int n, double* ap, double* bp, double* w, double* z, int ldz,
361  double* work);
362 int C_DSPGVD(int itype, char jobz, char uplo, int n, double* ap, double* bp, double* w, double* z, int ldz,
363  double* work, int lwork, int* iwork, int liwork);
364 int C_DSPGVX(int itype, char jobz, char range, char uplo, int n, double* ap, double* bp, double vl, double vu, int il,
365  int iu, double abstol, int* m, double* w, double* z, int ldz, double* work, int* iwork, int* ifail);
366 int C_DSPRFS(char uplo, int n, int nrhs, double* ap, double* afp, int* ipiv, double* b, int ldb, double* x, int ldx,
367  double* ferr, double* berr, double* work, int* iwork);
368 int C_DSPSV(char uplo, int n, int nrhs, double* ap, int* ipiv, double* b, int ldb);
369 int C_DSPSVX(char fact, char uplo, int n, int nrhs, double* ap, double* afp, int* ipiv, double* b, int ldb, double* x,
370  int ldx, double* rcond);
371 int C_DSPTRD(char uplo, int n, double* ap, double* d, double* e, double* tau);
372 int C_DSPTRF(char uplo, int n, double* ap, int* ipiv);
373 int C_DSPTRI(char uplo, int n, double* ap, int* ipiv, double* work);
374 int C_DSPTRS(char uplo, int n, int nrhs, double* ap, int* ipiv, double* b, int ldb);
375 int C_DSTEBZ(char range, char order, int n, double vl, double vu, int il, int iu, double abstol, double* d, double* e,
376  int* m, int* nsplit, double* w, int* iblock, int* isplit, double* work, int* iwork);
377 int C_DSTEDC(char compz, int n, double* d, double* e, double* z, int ldz, double* work, int lwork, int* iwork,
378  int liwork);
379 int C_DSTEGR(char jobz, char range, int n, double* d, double* e, double vl, double vu, int il, int iu, double abstol,
380  int* m, double* w, double* z, int ldz, int* isuppz, double* work, int lwork, int* iwork, int liwork);
381 int C_DSTEIN(int n, double* d, double* e, int m, double* w, int* iblock, int* isplit, double* z, int ldz, double* work,
382  int* iwork, int* ifail);
383 int C_DSTEQR(char compz, int n, double* d, double* e, double* z, int ldz, double* work);
384 int C_DSTERF(int n, double* d, double* e);
385 int C_DSTEV(char jobz, int n, double* d, double* e, double* z, int ldz, double* work);
386 int C_DSTEVD(char jobz, int n, double* d, double* e, double* z, int ldz, double* work, int lwork, int* iwork,
387  int liwork);
388 int C_DSTEVR(char jobz, char range, int n, double* d, double* e, double vl, double vu, int il, int iu, double abstol,
389  int* m, double* w, double* z, int ldz, int* isuppz, double* work, int lwork, int* iwork, int liwork);
390 int C_DSTEVX(char jobz, char range, int n, double* d, double* e, double vl, double vu, int il, int iu, double abstol,
391  int* m, double* w, double* z, int ldz, double* work, int* iwork, int* ifail);
392 int C_DSYCON(char uplo, int n, double* a, int lda, int* ipiv, double anorm, double* rcond, double* work, int* iwork);
393 int C_DSYEV(char jobz, char uplo, int n, double* a, int lda, double* w, double* work, int lwork);
394 int PSI_API C_DSYEVD(char jobz, char uplo, int n, double* a, int lda, double* w, double* work, int lwork, int* iwork,
395  int liwork);
396 int C_DSYEVR(char jobz, char range, char uplo, int n, double* a, int lda, double vl, double vu, int il, int iu,
397  double abstol, int* m, double* w, double* z, int ldz, int* isuppz, double* work, int lwork, int* iwork,
398  int liwork);
399 int C_DSYEVX(char jobz, char range, char uplo, int n, double* a, int lda, double vl, double vu, int il, int iu,
400  double abstol, int* m, double* w, double* z, int ldz, double* work, int lwork, int* iwork, int* ifail);
401 int C_DSYGST(int itype, char uplo, int n, double* a, int lda, double* b, int ldb);
402 int PSI_API C_DSYGV(int itype, char jobz, char uplo, int n, double* a, int lda, double* b, int ldb, double* w,
403  double* work, int lwork);
404 int C_DSYGVD(int itype, char jobz, char uplo, int n, double* a, int lda, double* b, int ldb, double* w, double* work,
405  int lwork, int* iwork, int liwork);
406 int C_DSYGVX(int itype, char jobz, char range, char uplo, int n, double* a, int lda, double* b, int ldb, double vl,
407  double vu, int il, int iu, double abstol, int* m, double* w, double* z, int ldz, double* work, int lwork,
408  int* iwork, int* ifail);
409 int C_DSYRFS(char uplo, int n, int nrhs, double* a, int lda, double* af, int ldaf, int* ipiv, double* b, int ldb,
410  double* x, int ldx, double* ferr, double* berr, double* work, int* iwork);
411 int C_DSYSV(char uplo, int n, int nrhs, double* a, int lda, int* ipiv, double* b, int ldb, double* work, int lwork);
412 int C_DSYSVX(char fact, char uplo, int n, int nrhs, double* a, int lda, double* af, int ldaf, int* ipiv, double* b,
413  int ldb, double* x, int ldx, double* rcond);
414 int C_DSYTRD(char uplo, int n, double* a, int lda, double* d, double* e, double* tau, double* work, int lwork);
415 int C_DSYTRF(char uplo, int n, double* a, int lda, int* ipiv, double* work, int lwork);
416 int C_DSYTRI(char uplo, int n, double* a, int lda, int* ipiv, double* work);
417 int C_DSYTRS(char uplo, int n, int nrhs, double* a, int lda, int* ipiv, double* b, int ldb);
418 int C_DTBCON(char norm, char uplo, char diag, int n, int kd, double* ab, int ldab, double* rcond, double* work,
419  int* iwork);
420 int C_DTBRFS(char uplo, char trans, char diag, int n, int kd, int nrhs, double* ab, int ldab, double* b, int ldb,
421  double* x, int ldx, double* ferr, double* berr, double* work, int* iwork);
422 int C_DTBTRS(char uplo, char trans, char diag, int n, int kd, int nrhs, double* ab, int ldab, double* b, int ldb);
423 int C_DTGEVC(char side, char howmny, int n, double* s, int lds, double* p, int ldp, double* vl, int ldvl, double* vr,
424  int ldvr, int mm, int* m, double* work);
425 int C_DTGEXC(int n, double* a, int lda, double* b, int ldb, double* q, int ldq, double* z, int ldz, int* ifst,
426  int* ilst, double* work, int lwork);
427 int C_DTGSEN(int ijob, int n, double* a, int lda, double* b, int ldb, double* alphar, double* alphai, double* beta,
428  double* q, int ldq, double* z, int ldz, int* m, double* pl, double* pr, double* dif, double* work,
429  int lwork, int* iwork, int liwork);
430 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,
431  double tola, double tolb, double* alpha, double* beta, double* u, int ldu, double* v, int ldv, double* q,
432  int ldq, double* work, int* ncycle);
433 int C_DTGSNA(char job, char howmny, int n, double* a, int lda, double* b, int ldb, double* vl, int ldvl, double* vr,
434  int ldvr, double* s, double* dif, int mm, int* m, double* work, int lwork, int* iwork);
435 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,
436  int ldd, double* e, int lde, double* f, int ldf, double* dif, double* scale, double* work, int lwork,
437  int* iwork);
438 int C_DTPCON(char norm, char uplo, char diag, int n, double* ap, double* rcond, double* work, int* iwork);
439 int C_DTPRFS(char uplo, char trans, char diag, int n, int nrhs, double* ap, double* b, int ldb, double* x, int ldx,
440  double* ferr, double* berr, double* work, int* iwork);
441 int C_DTPTRI(char uplo, char diag, int n, double* ap);
442 int C_DTPTRS(char uplo, char trans, char diag, int n, int nrhs, double* ap, double* b, int ldb);
443 int C_DTRCON(char norm, char uplo, char diag, int n, double* a, int lda, double* rcond, double* work, int* iwork);
444 int C_DTREVC(char side, char howmny, int n, double* t, int ldt, double* vl, int ldvl, double* vr, int ldvr, int mm,
445  int* m, double* work);
446 int C_DTREXC(char compq, int n, double* t, int ldt, double* q, int ldq, int* ifst, int* ilst, double* work);
447 int C_DTRRFS(char uplo, char trans, char diag, int n, int nrhs, double* a, int lda, double* b, int ldb, double* x,
448  int ldx, double* ferr, double* berr, double* work, int* iwork);
449 int C_DTRSEN(char job, char compq, int n, double* t, int ldt, double* q, int ldq, double* wr, double* wi, int* m,
450  double* s, double* sep, double* work, int lwork, int* iwork, int liwork);
451 int C_DTRSNA(char job, char howmny, int n, double* t, int ldt, double* vl, int ldvl, double* vr, int ldvr, double* s,
452  double* sep, int mm, int* m, double* work, int ldwork, int* iwork);
453 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,
454  double* scale);
455 int C_DTRTRI(char uplo, char diag, int n, double* a, int lda);
456 int C_DTRTRS(char uplo, char trans, char diag, int n, int nrhs, double* a, int lda, double* b, int ldb);
457 int C_DTZRQF(int m, int n, double* a, int lda, double* tau);
458 int C_DTZRZF(int m, int n, double* a, int lda, double* tau, double* work, int lwork);
459 
460 } // namespace psi
461 
462 #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:9248
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:6595
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)
Definition: lapack_intfc.cc:5239
int C_DSPTRD(char uplo, int n, double *ap, double *d, double *e, double *tau)
Definition: lapack_intfc.cc:14126
int C_DSYTRF(char uplo, int n, double *a, int lda, int *ipiv, double *work, int lwork)
Definition: lapack_intfc.cc:17155
int C_DORGTR(char uplo, int n, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:8363
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:8954
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)
Definition: lapack_intfc.cc:8478
int C_DORGQL(int m, int n, int k, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:8168
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)
Definition: lapack_intfc.cc:10867
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:3575
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:17713
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:19027
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:12030
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:9048
int C_DSPTRF(char uplo, int n, double *ap, int *ipiv)
Definition: lapack_intfc.cc:14228
void timer_on(const std::string &key)
Definition: timer.cc:1067
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)
Definition: lapack_intfc.cc:9153
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:713
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:17037
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:19439
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:5962
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:11550
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:969
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:15122
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:9472
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:784
int C_DGECON(char norm, int n, double *a, int lda, double anorm, double *rcond, double *work, int *iwork)
Definition: lapack_intfc.cc:1811
int C_DSPEV(char jobz, char uplo, int n, double *ap, double *w, double *z, int ldz, double *work)
Definition: lapack_intfc.cc:12992
int C_DGBTRF(int m, int n, int kl, int ku, double *ab, int ldab, int *ipiv)
Definition: lapack_intfc.cc:1398
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:12178
int C_DSYTRI(char uplo, int n, double *a, int lda, int *ipiv, double *work)
Definition: lapack_intfc.cc:17211
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:4193
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:15504
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:16361
int C_DORGHR(int n, int ilo, int ihi, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:8037
void print_block(double *, int, int, FILE *)
void timer_init()
Definition: timer.cc:983
double df[MAX_DF]
Definition: wavefunction.cc:66
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)
Definition: lapack_intfc.cc:11327
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:410
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:7360
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)
Definition: lapack_intfc.cc:864
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:5375
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:16537
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:2479
int PSI_API 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:15685
int C_DPBTRF(char uplo, int n, int kd, double *ab, int ldab)
Definition: lapack_intfc.cc:9982
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)
Definition: lapack_intfc.cc:12866
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:4833
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:12749
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:19362
int C_DPOSV(char uplo, int n, int nrhs, double *a, int lda, double *b, int ldb)
Definition: lapack_intfc.cc:10313
int C_DSPCON(char uplo, int n, double *ap, int *ipiv, double anorm, double *rcond, double *work, int *iwork)
Definition: lapack_intfc.cc:12925
int C_DPOTRF(char uplo, int n, double *a, int lda)
Definition: lapack_intfc.cc:10572
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:9311
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:14035
int C_DTPTRI(char uplo, char diag, int n, double *ap)
Definition: lapack_intfc.cc:19091
int C_DTPCON(char norm, char uplo, char diag, int n, double *ap, double *rcond, double *work, int *iwork)
Definition: lapack_intfc.cc:18937
int C_DPTEQR(char compz, int n, double *d, double *e, double *z, int ldz, double *work)
Definition: lapack_intfc.cc:11470
int C_DOPGTR(char uplo, int n, double *ap, double *tau, double *q, int ldq, double *work)
Definition: lapack_intfc.cc:7804
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:7023
int C_DGESV(int n, int nrhs, double *a, int lda, int *ipiv, double *b, int ldb)
Definition: lapack_intfc.cc:4256
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:3447
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:8669
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:6239
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:18871
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:10513
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:15317
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)
Definition: lapack_intfc.cc:14617
int C_DGETRS(char trans, int n, int nrhs, double *a, int lda, int *ipiv, double *b, int ldb)
Definition: lapack_intfc.cc:4663
int nao
Definition: dx_write.cc:56
int C_DPOTRS(char uplo, int n, int nrhs, double *a, int lda, double *b, int ldb)
Definition: lapack_intfc.cc:10666
int C_DGEQLF(int m, int n, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:3652
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)
Definition: lapack_intfc.cc:9568
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)
Definition: lapack_intfc.cc:11276
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:13096
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:2616
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)
Definition: lapack_intfc.cc:4057
int C_DSTEQR(char compz, int n, double *d, double *e, double *z, int ldz, double *work)
Definition: lapack_intfc.cc:14936
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:13663
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:16638
int C_DGTSV(int n, int nrhs, double *dl, double *d, double *du, double *b, int ldb)
Definition: lapack_intfc.cc:6843
int C_DGEQPF(int m, int n, double *a, int lda, int *jpvt, double *tau, double *work)
Definition: lapack_intfc.cc:3814
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)
Definition: lapack_intfc.cc:20056
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)
Definition: lapack_intfc.cc:6101
int C_DSPTRI(char uplo, int n, double *ap, int *ipiv, double *work)
Definition: lapack_intfc.cc:14282
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)
Definition: lapack_intfc.cc:4492
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:14498
int C_DDISNA(char job, int m, int n, double *d, double *sep)
Definition: lapack_intfc.cc:619
int C_DSTERF(int n, double *d, double *e)
Definition: lapack_intfc.cc:14975
int C_DPTTRS(int n, int nrhs, double *d, double *e, double *b, int ldb)
Definition: lapack_intfc.cc:11843
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:3247
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_DTZRZF(int m, int n, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:20306
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:6455
int C_DGEQRF(int m, int n, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:3888
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:2290
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:5626
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:12497
void PSI_API C_DSCAL(size_t length, double alpha, double *vec, int inc)
Definition: blas_intfc.cc:166
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:16220
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:15443
int C_DPBSV(char uplo, int n, int kd, int nrhs, double *ab, int ldab, double *b, int ldb)
Definition: lapack_intfc.cc:9666
int C_DPOTRI(char uplo, int n, double *a, int lda)
Definition: lapack_intfc.cc:10616
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:19913
int C_DORGLQ(int m, int n, int k, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:8102
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)
Definition: lapack_intfc.cc:16914
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:7520
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:15905
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)
Definition: lapack_intfc.cc:555
int C_DGETRI(int n, double *a, int lda, int *ipiv, double *work, int lwork)
Definition: lapack_intfc.cc:4606
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:13226
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:1882
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:13757
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:11918
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:3980
int C_DSYTRS(char uplo, int n, int nrhs, double *a, int lda, int *ipiv, double *b, int ldb)
Definition: lapack_intfc.cc:17267
int C_DPBEQU(char uplo, int n, int kd, double *ab, int ldab, double *s, double *scond, double *amax)
Definition: lapack_intfc.cc:9376
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:2008
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:8857
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:11745
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:19225
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:5006
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:9896
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:14768
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:13505
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:11162
int C_DGEQP3(int m, int n, double *a, int lda, int *jpvt, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:3735
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:3118
int C_DGTTRF(int n, double *dl, double *d, double *du, double *du2, int *ipiv)
Definition: lapack_intfc.cc:7091
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)
Definition: lapack_intfc.cc:1622
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:8575
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:7975
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:13375
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:17435
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:16050
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:12661
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:1464
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:18411
void stop_skip_timers()
Definition: timer.cc:1051
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:3343
int C_DPPSV(char uplo, int n, int nrhs, double *ap, double *b, int ldb)
Definition: lapack_intfc.cc:10952
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:5858
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:17511
void dx_read(double **V_eff, double *phi_ao, double *phi_so, int nao, int nso, double **u)
Definition: dx_read.cc:68
int C_DPTSV(int n, int nrhs, double *d, double *e, double *b, int ldb)
Definition: lapack_intfc.cc:11609
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:1314
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:8763
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)
Definition: lapack_intfc.cc:1525
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:20128
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)
Definition: lapack_intfc.cc:5736
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:1002
int C_DPOEQU(int n, double *a, int lda, double *s, double *scond, double *amax)
Definition: lapack_intfc.cc:10149
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:20000
CCTransform * trans
Definition: psimrcc/main.cc:80
void parallel_timer_on(const std::string &key, int thread_rank)
Definition: timer.cc:1174
int C_DPPTRF(char uplo, int n, double *ap)
Definition: lapack_intfc.cc:11231
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:7157
#define PSI_API
Definition: pragma.h:155
int C_DGETRF(int m, int n, double *a, int lda, int *ipiv)
Definition: lapack_intfc.cc:4549
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:12262
int C_DGELQF(int m, int n, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:3006
int C_DPBTRS(char uplo, int n, int kd, int nrhs, double *ab, int ldab, double *b, int ldb)
Definition: lapack_intfc.cc:10040
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_DSYEV(char jobz, char uplo, int n, double *a, int lda, double *w, double *work, int lwork)
Definition: lapack_intfc.cc:15573
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:6773
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:4735
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:19747
int C_DSYGST(int itype, char uplo, int n, double *a, int lda, double *b, int ldb)
Definition: lapack_intfc.cc:16119
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:2181
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:10242
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:7749
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:17337
int C_DPPEQU(char uplo, int n, double *ap, double *s, double *scond, double *amax)
Definition: lapack_intfc.cc:10780
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:18160
void start_skip_timers()
Definition: timer.cc:1044
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)
Definition: lapack_intfc.cc:1753
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:2831
int C_DTZRQF(int m, int n, double *a, int lda, double *tau)
Definition: lapack_intfc.cc:20210
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:18685
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)
Definition: lapack_intfc.cc:17841
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:11385
int C_DGEHRD(int n, int ilo, int ihi, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:2933
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:19533
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)
Definition: lapack_intfc.cc:6668
int C_DPTTRF(int n, double *d, double *e)
Definition: lapack_intfc.cc:11790
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:1217
int C_DSTEV(char jobz, int n, double *d, double *e, double *z, int ldz, double *work)
Definition: lapack_intfc.cc:15031
int C_DORGRQ(int m, int n, int k, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:8300
int C_DPPCON(char uplo, int n, double *ap, double anorm, double *rcond, double *work, int *iwork)
Definition: lapack_intfc.cc:10722
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:1064
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)
Definition: lapack_intfc.cc:7883
void timer_off(const std::string &key)
Definition: timer.cc:1103
int C_DSPGST(int itype, char uplo, int n, double *ap, double *bp)
Definition: lapack_intfc.cc:13286
int C_DORGQR(int m, int n, int k, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:8234
int C_DSPTRS(char uplo, int n, int nrhs, double *ap, int *ipiv, double *b, int ldb)
Definition: lapack_intfc.cc:14336
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:12359
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)
Definition: lapack_intfc.cc:19158
int C_DSPSV(char uplo, int n, int nrhs, double *ap, int *ipiv, double *b, int ldb)
Definition: lapack_intfc.cc:13856
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)
Definition: lapack_intfc.cc:14864
int C_DPOCON(char uplo, int n, double *a, int lda, double anorm, double *rcond, double *work, int *iwork)
Definition: lapack_intfc.cc:10094
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)
Definition: lapack_intfc.cc:16736