Psi4
qt.h
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1 /*
2  * @BEGIN LICENSE
3  *
4  * Psi4: an open-source quantum chemistry software package
5  *
6  * Copyright (c) 2007-2017 The Psi4 Developers.
7  *
8  * The copyrights for code used from other parties are included in
9  * the corresponding files.
10  *
11  * This program is free software; you can redistribute it and/or modify
12  * it under the terms of the GNU General Public License as published by
13  * the Free Software Foundation; either version 2 of the License, or
14  * (at your option) any later version.
15  *
16  * This program is distributed in the hope that it will be useful,
17  * but WITHOUT ANY WARRANTY; without even the implied warranty of
18  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
19  * GNU General Public License for more details.
20  *
21  * You should have received a copy of the GNU General Public License along
22  * with this program; if not, write to the Free Software Foundation, Inc.,
23  * 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24  *
25  * @END LICENSE
26  */
27 
38 #ifndef _psi_src_lib_libqt_qt_h_
39 #define _psi_src_lib_libqt_qt_h_
40 
41 #include <cstdio>
42 #include <string>
43 #include "psi4/psi4-dec.h"
44 // I think this is forward-declaring class Options -CDS
45 namespace psi {
46 class Options;
47 }
48 
49 namespace psi {
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 int mat_in(FILE *fp, double **array, int width, int max_length, int *stat);
53 void fill_sym_matrix(double **A, int size);
54 double combinations(int n, int k);
55 double factorial(int n);
56 void schmidt(double **A, int rows, int cols, std::string OutFileRMR);
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 OutFileRMR);
60 void solve_2x2_pep(double **H, double S, double *evals, double **evecs);
61 void reorder_qt(int *docc_in, int *socc_in, int *frozen_docc_in,
62  int *frozen_uocc_in, int *order, int *orbs_per_irrep, int nirreps);
63 void reorder_qt_uhf(int *docc, int *socc, int *frozen_docc,
64  int *frozen_uocc, int *order_alpha, int *order_beta,
65  int *orbspi, int nirreps);
66 void reorder_ras(int *docc_in, int *socc_in, int *frozen_docc_in,
67  int *frozen_uocc_in, int *order, int *orbs_per_irrep,
68  int *ras1, int *ras2, int *ras3, int *ras4, int do_ras4, int nirreps);
69 void reorder_ras2(int *docc_in, int *socc_in, int *frozen_docc_in,
70  int *frozen_uocc_in, int *order, int *orbs_per_irrep,
71  int *ras1, int *ras2, int *ras3, int *ras4, int parsed_ras1,
72  int parsed_ras2, int do_ras4, int nirreps);
73 int ras_set(int nirreps, int nbfso, int freeze_core, int *orbspi,
74  int *docc, int *socc, int *frdocc, int *fruocc,
75  int **ras_opi, int *order, int ras_type);
76 int ras_set2(int nirreps, int nbfso, int delete_fzdocc,
77  int delete_restrdocc, int *orbspi,
78  int *docc, int *socc, int *frdocc, int *fruocc,
79  int *restrdocc, int *restruocc, int **ras_opi, int *order,
80  int ras_type, int hoffmann, Options& options);
81 int ras_set3(int nirreps, int nmo, int *orbspi,
82  int *docc, int *socc, int *frdocc, int *fruocc,
83  int *restrdocc, int *restruocc, int **ras_opi, int *core_guess,
84  int *order, int ras_type, bool is_mcscf, Options& options);
85 void newmm_rking(double **A, int transa, double **B, int transb, double **C,
86  int num_rows, int num_links, int num_cols, double alpha, double beta);
87 double dot_block(double **A, double **B, int rows, int cols, double alpha);
88 void dirprd_block(double **A, double **B, int rows, int cols);
89 int pople(double **A, double *x, int dimen, int num_vecs, double tolerance,
90  std::string OutFileRMR, int print_lvl);
91 void mat_print(double **A, int rows, int cols, std::string OutFileRMR);
92 
93 void timer_init(void);
94 void timer_done(void);
95 void timer_on(const char *key);
96 void timer_off(const char *key);
97 
98 void filter(double *input, double *output, int *ioff, int norbs, int nfzc,
99  int nfzv);
100 
101 void print_block(double *, int, int, FILE *);
102 
103 void sort(double *A, double **B, int n);
104 void sort_vector(double *A, int n);
105 
106 int david(double **A, int N, int M, double *eps, double **v, double cutoff,
107  int print);
108 
109 int* get_frzcpi();
110 int* get_frzvpi();
111 int cc_excited(const char *wfn);
112 int cc_excited(std::string wfn);
113 int cc_wfn(const char *wfn);
114 int cc_wfn(std::string wfn);
115 void free_3d_array(double ***A, int p, int q);
116 double ***init_3d_array(int p, int q, int r);
117 int ci_wfn(char *wfn);
118 int ci_wfn(std::string wfn);
119 void orient_fragment(int natom_A, int natom_B, int P_A, int P_B, double **geom_A, double **geom_B,
120  double **ref_coeff_A, double **ref_coeff_B, double R_AB, double theta_A, double theta_B,
121  double tau, double phi_A, double phi_B, std::string OutFileRMR);
122 void zmat_point(double *A, double *B, double *C, double R_CD, double theta_BCD, double phi_ABCD, double *D);
123 void rotate_vecs(double *axis, double phi, double **vectors, int num_vectors);
124 double dot_prod(double *v1, double *v2);
125 void cross_prod(double *v1, double *v2, double *out);
126 void unit_vec(double *B, double *A, double *AB);
127 
128 #define MAX_RAS_SPACES 4
129 
131 char* strncpy(char* dest, const char* source, size_t n);
132 
133 // BLAS 1 Double routines
134 void C_DROT(unsigned long int ntot, double *x, int incx, double *y, int incy,
135  double costheta, double sintheta);
136 void C_DSWAP(unsigned long int length, double *x, int incx, double *y, int inc_y);
137 void C_DSCAL(unsigned long int len, double alpha, double *vec, int inc);
138 void C_DCOPY(unsigned long int length, double *x, int inc_x,
139  double *y, int inc_y);
140 void C_DAXPY(unsigned long int length, double a, double *x, int inc_x,
141  double *y, int inc_y);
142 double C_DDOT(unsigned long int n, double *X, int inc_x, double *Y, int inc_y);
143 double C_DNRM2(unsigned long int n, double *X, int inc_x);
144 double C_DASUM(unsigned long int n, double *X, int inc_x);
145 unsigned long int C_IDAMAX(unsigned long int n, double *X, int inc_x);
146 
147 // BLAS 2 Double routines
148 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);
149 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);
150 void C_DGER(int m, int n, double alpha, double* x, int incx, double* y, int incy, double* a, int lda);
151 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);
152 void C_DSPMV(char uplo, int n, double alpha, double* ap, double* x, int incx, double beta, double* y, int incy);
153 void C_DSPR(char uplo, int n, double alpha, double* x, int incx, double* ap);
154 void C_DSPR2(char uplo, int n, double alpha, double* x, int incx, double* y, int incy, double* ap);
155 void C_DSYMV(char uplo, int n, double alpha, double* a, int lda, double* x, int incx, double beta, double* y, int incy);
156 void C_DSYR(char uplo, int n, double alpha, double* x, int incx, double* a, int lda);
157 void C_DSYR2(char uplo, int n, double alpha, double* x, int incx, double* y, int incy, double* a, int lda);
158 void C_DTBMV(char uplo, char trans, char diag, int n, int k, double* a, int lda, double* x, int incx);
159 void C_DTBSV(char uplo, char trans, char diag, int n, int k, double* a, int lda, double* x, int incx);
160 void C_DTPMV(char uplo, char trans, char diag, int n, double* ap, double* x, int incx);
161 void C_DTPSV(char uplo, char trans, char diag, int n, double* ap, double* x, int incx);
162 void C_DTRMV(char uplo, char trans, char diag, int n, double* a, int lda, double* x, int incx);
163 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);
164 
165 // BLAS 3 Double routines
166 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);
167 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);
168 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);
169 void C_DSYRK(char uplo, char trans, int n, int k, double alpha, double* a, int lda, double beta, double* c, int ldc);
170 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);
171 void C_DTRSV(char uplo, char trans, char diag, int n, double* a, int lda, double* x, int incx);
172 
173 
174 // LAPACK 3.2 Double routines
175 // Sorry guys, I know its rather epic
176 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);
177 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);
178 int C_DDISNA(char job, int m, int n, double* d, double* sep);
179 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);
180 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);
181 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);
182 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);
183 int C_DGBSV(int n, int kl, int ku, int nrhs, double* ab, int ldab, int* ipiv, double* b, int ldb);
184 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);
185 int C_DGBTRF(int m, int n, int kl, int ku, double* ab, int ldab, int* ipiv);
186 int C_DGBTRS(char trans, int n, int kl, int ku, int nrhs, double* ab, int ldab, int* ipiv, double* b, int ldb);
187 int C_DGEBAK(char job, char side, int n, int ilo, int ihi, double* scale, int m, double* v, int ldv);
188 int C_DGEBAL(char job, int n, double* a, int lda, int* ilo, int* ihi, double* scale);
189 int C_DGEBRD(int m, int n, double* a, int lda, double* d, double* e, double* tauq, double* taup, double* work, int lwork);
190 int C_DGECON(char norm, int n, double* a, int lda, double anorm, double* rcond, double* work, int* iwork);
191 int C_DGEEQU(int m, int n, double* a, int lda, double* r, double* c, double* rowcnd, double* colcnd, double* amax);
192 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);
193 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);
194 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);
195 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);
196 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);
197 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);
198 int C_DGEHRD(int n, int ilo, int ihi, double* a, int lda, double* tau, double* work, int lwork);
199 int C_DGELQF(int m, int n, double* a, int lda, double* tau, double* work, int lwork);
200 int C_DGELS(char trans, int m, int n, int nrhs, double* a, int lda, double* b, int ldb, double* work, int lwork);
201 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);
202 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);
203 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);
204 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);
205 int C_DGEQLF(int m, int n, double* a, int lda, double* tau, double* work, int lwork);
206 int C_DGEQP3(int m, int n, double* a, int lda, int* jpvt, double* tau, double* work, int lwork);
207 int C_DGEQPF(int m, int n, double* a, int lda, int* jpvt, double* tau, double* work);
208 int C_DGEQRF(int m, int n, double* a, int lda, double* tau, double* work, int lwork);
209 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);
210 int C_DGERQF(int m, int n, double* a, int lda, double* tau, double* work, int lwork);
211 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);
212 int C_DGESV(int n, int nrhs, double* a, int lda, int* ipiv, double* b, int ldb);
213 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);
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, double* rscale, double* work);
219 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);
220 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);
221 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);
222 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);
223 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);
224 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);
225 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);
226 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);
227 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);
228 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);
229 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);
230 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);
231 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);
232 int C_DGTSV(int n, int nrhs, double* dl, double* d, double* du, double* b, int ldb);
233 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);
234 int C_DGTTRF(int n, double* dl, double* d, double* du, double* du2, int* ipiv);
235 int C_DGTTRS(char trans, int n, int nrhs, double* dl, double* d, double* du, double* du2, int* ipiv, double* b, int ldb);
236 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);
237 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);
238 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);
239 int C_DOPGTR(char uplo, int n, double* ap, double* tau, double* q, int ldq, double* work);
240 int C_DOPMTR(char side, char uplo, char trans, int m, int n, double* ap, double* tau, double* c, int ldc, double* work);
241 int C_DORGBR(char vect, int m, int n, int k, double* a, int lda, double* tau, double* work, int lwork);
242 int C_DORGHR(int n, int ilo, int ihi, double* a, int lda, double* tau, double* work, int lwork);
243 int C_DORGLQ(int m, int n, int k, double* a, int lda, double* tau, double* work, int lwork);
244 int C_DORGQL(int m, int n, int k, double* a, int lda, double* tau, double* work, int lwork);
245 int C_DORGQR(int m, int n, int k, double* a, int lda, double* tau, double* work, int lwork);
246 int C_DORGRQ(int m, int n, int k, double* a, int lda, double* tau, double* work, int lwork);
247 int C_DORGTR(char uplo, int n, double* a, int lda, double* tau, double* work, int lwork);
248 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);
249 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);
250 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);
251 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);
252 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);
253 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);
254 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);
255 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);
256 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);
257 int C_DPBCON(char uplo, int n, int kd, double* ab, int ldab, double anorm, double* rcond, double* work, int* iwork);
258 int C_DPBEQU(char uplo, int n, int kd, double* ab, int ldab, double* s, double* scond, double* amax);
259 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);
260 int C_DPBSTF(char uplo, int n, int kd, double* ab, int ldab);
261 int C_DPBSV(char uplo, int n, int kd, int nrhs, double* ab, int ldab, double* b, int ldb);
262 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);
263 int C_DPBTRF(char uplo, int n, int kd, double* ab, int ldab);
264 int C_DPBTRS(char uplo, int n, int kd, int nrhs, double* ab, int ldab, double* b, int ldb);
265 int C_DPOCON(char uplo, int n, double* a, int lda, double anorm, double* rcond, double* work, int* iwork);
266 int C_DPOEQU(int n, double* a, int lda, double* s, double* scond, double* amax);
267 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);
268 int C_DPOSV(char uplo, int n, int nrhs, double* a, int lda, double* b, int ldb);
269 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);
270 int C_DPOTRF(char uplo, int n, double* a, int lda);
271 int C_DPOTRI(char uplo, int n, double* a, int lda);
272 int C_DPOTRS(char uplo, int n, int nrhs, double* a, int lda, double* b, int ldb);
273 int C_DPPCON(char uplo, int n, double* ap, double anorm, double* rcond, double* work, int* iwork);
274 int C_DPPEQU(char uplo, int n, double* ap, double* s, double* scond, double* amax);
275 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);
276 int C_DPPSV(char uplo, int n, int nrhs, double* ap, double* b, int ldb);
277 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);
278 int C_DPPTRF(char uplo, int n, double* ap);
279 int C_DPPTRI(char uplo, int n, double* ap);
280 int C_DPPTRS(char uplo, int n, int nrhs, double* ap, double* b, int ldb);
281 int C_DPTCON(int n, double* d, double* e, double anorm, double* rcond, double* work);
282 int C_DPTEQR(char compz, int n, double* d, double* e, double* z, int ldz, double* work);
283 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);
284 int C_DPTSV(int n, int nrhs, double* d, double* e, double* b, int ldb);
285 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);
286 int C_DPTTRF(int n, double* d, double* e);
287 int C_DPTTRS(int n, int nrhs, double* d, double* e, double* b, int ldb);
288 int C_DSBEV(char jobz, char uplo, int n, int kd, double* ab, int ldab, double* w, double* z, int ldz, double* work);
289 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);
290 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);
291 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);
292 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);
293 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);
294 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);
295 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);
296 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);
297 int C_DSPCON(char uplo, int n, double* ap, int* ipiv, double anorm, double* rcond, double* work, int* iwork);
298 int C_DSPEV(char jobz, char uplo, int n, double* ap, double* w, double* z, int ldz, double* work);
299 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);
300 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);
301 int C_DSPGST(int itype, char uplo, int n, double* ap, double* bp);
302 int C_DSPGV(int itype, char jobz, char uplo, int n, double* ap, double* bp, double* w, double* z, int ldz, double* work);
303 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);
304 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);
305 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);
306 int C_DSPSV(char uplo, int n, int nrhs, double* ap, int* ipiv, double* b, int ldb);
307 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);
308 int C_DSPTRD(char uplo, int n, double* ap, double* d, double* e, double* tau);
309 int C_DSPTRF(char uplo, int n, double* ap, int* ipiv);
310 int C_DSPTRI(char uplo, int n, double* ap, int* ipiv, double* work);
311 int C_DSPTRS(char uplo, int n, int nrhs, double* ap, int* ipiv, double* b, int ldb);
312 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);
313 int C_DSTEDC(char compz, int n, double* d, double* e, double* z, int ldz, double* work, int lwork, int* iwork, int liwork);
314 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);
315 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);
316 int C_DSTEQR(char compz, int n, double* d, double* e, double* z, int ldz, double* work);
317 int C_DSTERF(int n, double* d, double* e);
318 int C_DSTEV(char jobz, int n, double* d, double* e, double* z, int ldz, double* work);
319 int C_DSTEVD(char jobz, int n, double* d, double* e, double* z, int ldz, double* work, int lwork, int* iwork, int liwork);
320 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);
321 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);
322 int C_DSYCON(char uplo, int n, double* a, int lda, int* ipiv, double anorm, double* rcond, double* work, int* iwork);
323 int C_DSYEV(char jobz, char uplo, int n, double* a, int lda, double* w, double* work, int lwork);
324 int C_DSYEVD(char jobz, char uplo, int n, double* a, int lda, double* w, double* work, int lwork, int* iwork, int liwork);
325 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);
326 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);
327 int C_DSYGST(int itype, char uplo, int n, double* a, int lda, double* b, int ldb);
328 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);
329 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);
330 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);
331 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);
332 int C_DSYSV(char uplo, int n, int nrhs, double* a, int lda, int* ipiv, double* b, int ldb, double* work, int lwork);
333 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);
334 int C_DSYTRD(char uplo, int n, double* a, int lda, double* d, double* e, double* tau, double* work, int lwork);
335 int C_DSYTRF(char uplo, int n, double* a, int lda, int* ipiv, double* work, int lwork);
336 int C_DSYTRI(char uplo, int n, double* a, int lda, int* ipiv, double* work);
337 int C_DSYTRS(char uplo, int n, int nrhs, double* a, int lda, int* ipiv, double* b, int ldb);
338 int C_DTBCON(char norm, char uplo, char diag, int n, int kd, double* ab, int ldab, double* rcond, double* work, int* iwork);
339 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);
340 int C_DTBTRS(char uplo, char trans, char diag, int n, int kd, int nrhs, double* ab, int ldab, double* b, int ldb);
341 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);
342 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);
343 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);
344 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);
345 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);
346 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);
347 int C_DTPCON(char norm, char uplo, char diag, int n, double* ap, double* rcond, double* work, int* iwork);
348 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);
349 int C_DTPTRI(char uplo, char diag, int n, double* ap);
350 int C_DTPTRS(char uplo, char trans, char diag, int n, int nrhs, double* ap, double* b, int ldb);
351 int C_DTRCON(char norm, char uplo, char diag, int n, double* a, int lda, double* rcond, double* work, int* iwork);
352 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);
353 int C_DTREXC(char compq, int n, double* t, int ldt, double* q, int ldq, int* ifst, int* ilst, double* work);
354 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);
355 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);
356 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);
357 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);
358 int C_DTRTRI(char uplo, char diag, int n, double* a, int lda);
359 int C_DTRTRS(char uplo, char trans, char diag, int n, int nrhs, double* a, int lda, double* b, int ldb);
360 int C_DTZRQF(int m, int n, double* a, int lda, double* tau);
361 int C_DTZRZF(int m, int n, double* a, int lda, double* tau, double* work, int lwork);
362 
363 
364 }
365 
366 #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:9197
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:6539
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:5190
int C_DSPTRD(char uplo, int n, double *ap, double *d, double *e, double *tau)
Definition: lapack_intfc.cc:14094
int ras_set(int nirreps, int nbfso, int freeze_core, int *orbspi, int *docc, int *socc, int *frdocc, int *fruocc, int **ras_opi, int *order, int ras_type)
Definition: ras_set.cc:496
int C_DSYTRF(char uplo, int n, double *a, int lda, int *ipiv, double *work, int lwork)
Definition: lapack_intfc.cc:17128
int C_DORGTR(char uplo, int n, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:8311
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:8903
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:8427
int C_DORGQL(int m, int n, int k, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:8113
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:1598
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:727
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:10826
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:3520
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:17690
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:18999
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:16193
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:11999
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:8997
int C_DSPTRF(char uplo, int n, double *ap, int *ipiv)
Definition: lapack_intfc.cc:14197
double factorial(int n)
Definition: probabil.cc:74
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:9102
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:655
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:17009
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:19414
void diag(void)
Definition: diag.cc:133
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:5908
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:11515
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:911
int schmidt_add(double **A, int rows, int cols, double *v)
Definition: libqt/schmidt_add.cc:60
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:15096
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:9423
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:726
int C_DGECON(char norm, int n, double *a, int lda, double anorm, double *rcond, double *work, int *iwork)
Definition: lapack_intfc.cc:1755
int C_DSPEV(char jobz, char uplo, int n, double *ap, double *w, double *z, int ldz, double *work)
Definition: lapack_intfc.cc:12958
int C_DGBTRF(int m, int n, int kl, int ku, double *ab, int ldab, int *ipiv)
Definition: lapack_intfc.cc:1338
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:12147
int C_DSYTRI(char uplo, int n, double *a, int lda, int *ipiv, double *work)
Definition: lapack_intfc.cc:17185
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:4143
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:15477
void sort_vector(double *A, int n)
Definition: libqt/sort.cc:82
int cc_excited(const char *wfn)
Definition: cc_excited.cc:52
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:16334
int C_DORGHR(int n, int ilo, int ihi, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:7980
void print_block(double *, int, int, FILE *)
double df[MAX_DF]
Definition: wavefunction.cc:61
void C_DSPR2(char uplo, int n, double alpha, double *x, int incx, double *y, int incy, double *ap)
Definition: blas_intfc23.cc:908
int C_DPPTRS(char uplo, int n, int nrhs, double *ap, double *b, int ldb)
Definition: lapack_intfc.cc:11289
void normalize(double **A, int rows, int cols)
Definition: normalize.cc:57
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:351
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:7303
void C_DTRMV(char uplo, char trans, char diag, int n, double *a, int lda, double *x, int incx)
Definition: blas_intfc23.cc:2335
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:806
double ** u
Definition: dx_write.cc:56
void dx_write(std::shared_ptr< Wavefunction > wfn, Options &options, double **D)
Definition: dx_write.cc:61
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:5324
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:16510
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:2424
double dot_prod(double *v1, double *v2)
Definition: v_3.cc:39
int C_DPBTRF(char uplo, int n, int kd, double *ab, int ldab)
Definition: lapack_intfc.cc:9933
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:12831
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:4786
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:12714
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:19337
int C_DPOSV(char uplo, int n, int nrhs, double *a, int lda, double *b, int ldb)
Definition: lapack_intfc.cc:10268
int C_DSPCON(char uplo, int n, double *ap, int *ipiv, double anorm, double *rcond, double *work, int *iwork)
Definition: lapack_intfc.cc:12890
int C_DPOTRF(char uplo, int n, double *a, int lda)
Definition: lapack_intfc.cc:10526
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:9260
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:14003
int C_DTPTRI(char uplo, char diag, int n, double *ap)
Definition: lapack_intfc.cc:19063
int C_DTPCON(char norm, char uplo, char diag, int n, double *ap, double *rcond, double *work, int *iwork)
Definition: lapack_intfc.cc:18908
int ras_set2(int nirreps, int nbfso, int delete_fzdocc, int delete_restrdocc, int *orbspi, int *docc, int *socc, int *frdocc, int *fruocc, int *restrdocc, int *restruocc, int **ras_opi, int *order, int ras_type, int hoffmann, Options &options)
Definition: ras_set.cc:748
int C_DPTEQR(char compz, int n, double *d, double *e, double *z, int ldz, double *work)
Definition: lapack_intfc.cc:11434
int C_DOPGTR(char uplo, int n, double *ap, double *tau, double *q, int ldq, double *work)
Definition: lapack_intfc.cc:7745
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:6965
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:3392
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:8618
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:6185
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:18844
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:10469
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:15291
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:629
void C_DSWAP(unsigned long int length, double *x, int inc_x, double *y, int inc_y)
Definition: blas_intfc.cc:100
int david(double **A, int N, int M, double *eps, double **v, double cutoff, int print)
Definition: david.cc:74
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:14589
int C_DGETRS(char trans, int n, int nrhs, double *a, int lda, int *ipiv, double *b, int ldb)
Definition: lapack_intfc.cc:4614
int nao
Definition: dx_write.cc:55
int C_DSYEVD(char jobz, char uplo, int n, double *a, int lda, double *w, double *work, int lwork, int *iwork, int liwork)
Definition: lapack_intfc.cc:15660
int C_DPOTRS(char uplo, int n, int nrhs, double *a, int lda, double *b, int ldb)
Definition: lapack_intfc.cc:10622
int C_DGEQLF(int m, int n, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:3597
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:1742
int C_DPBSTF(char uplo, int n, int kd, double *ab, int ldab)
Definition: lapack_intfc.cc:9519
void C_DSPR(char uplo, int n, double alpha, double *x, int incx, double *ap)
Definition: blas_intfc23.cc:812
int C_DPPTRI(char uplo, int n, double *ap)
Definition: lapack_intfc.cc:11237
void cross_prod(double *v1, double *v2, double *out)
Definition: v_3.cc:43
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:13063
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:2559
void C_DSYR(char uplo, int n, double alpha, double *x, int incx, double *a, int lda)
Definition: blas_intfc23.cc:1236
void C_DTPSV(char uplo, char trans, char diag, int n, double *ap, double *x, int incx)
Definition: blas_intfc23.cc:2098
int C_DGERQF(int m, int n, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:4006
unsigned long int C_IDAMAX(unsigned long int length, double *x, int inc_x)
Definition: blas_intfc.cc:317
int C_DSTEQR(char compz, int n, double *d, double *e, double *z, int ldz, double *work)
Definition: lapack_intfc.cc:14907
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:13631
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:16609
void timer_init(void)
Definition: timer.cc:111
int C_DGTSV(int n, int nrhs, double *dl, double *d, double *du, double *b, int ldb)
Definition: lapack_intfc.cc:6784
int C_DGEQPF(int m, int n, double *a, int lda, int *jpvt, double *tau, double *work)
Definition: lapack_intfc.cc:3761
int C_DTRTRI(char uplo, char diag, int n, double *a, int lda)
Definition: lapack_intfc.cc:20032
double combinations(int n, int k)
Definition: probabil.cc:50
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:6047
int C_DSPTRI(char uplo, int n, double *ap, int *ipiv, double *work)
Definition: lapack_intfc.cc:14252
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:1335
void sort(double *A, double **B, int n)
Definition: libqt/sort.cc:49
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:71
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:4443
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:14470
int C_DDISNA(char job, int m, int n, double *d, double *sep)
Definition: lapack_intfc.cc:560
int C_DSTERF(int n, double *d, double *e)
Definition: lapack_intfc.cc:14947
void unit_vec(double *B, double *A, double *AB)
Definition: v_3.cc:50
int C_DPTTRS(int n, int nrhs, double *d, double *e, double *b, int ldb)
Definition: lapack_intfc.cc:11810
double C_DDOT(unsigned long int length, double *x, int inc_x, double *y, int inc_y)
Definition: blas_intfc.cc:229
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:3192
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:1148
int C_DTZRZF(int m, int n, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:20285
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:6401
int C_DGEQRF(int m, int n, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:3836
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:2235
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:5575
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:12464
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:15416
int C_DPBSV(char uplo, int n, int kd, int nrhs, double *ab, int ldab, double *b, int ldb)
Definition: lapack_intfc.cc:9618
int C_DPOTRI(char uplo, int n, double *a, int lda)
Definition: lapack_intfc.cc:10571
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:19889
void schmidt(double **A, int rows, int cols, std::string OutFileRMR)
Definition: schmidt.cc:58
int C_DORGLQ(int m, int n, int k, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:8046
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:1044
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:16886
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:7461
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:15880
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:496
int C_DGETRI(int n, double *a, int lda, int *ipiv, double *work, int lwork)
Definition: lapack_intfc.cc:4556
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:13193
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:1827
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:13724
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:11886
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:3929
int C_DSYTRS(char uplo, int n, int nrhs, double *a, int lda, int *ipiv, double *b, int ldb)
Definition: lapack_intfc.cc:17242
int C_DPBEQU(char uplo, int n, int kd, double *ab, int ldab, double *s, double *scond, double *amax)
Definition: lapack_intfc.cc:9326
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:1954
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:8806
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:11711
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:19199
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:4959
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:9849
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:14740
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:318
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:13473
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:11122
int C_DGEQP3(int m, int n, double *a, int lda, int *jpvt, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:3681
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:3062
int C_DGTTRF(int n, double *dl, double *d, double *du, double *du2, int *ipiv)
Definition: lapack_intfc.cc:7033
int C_DGEBAL(char job, int n, double *a, int lda, int *ilo, int *ihi, double *scale)
Definition: lapack_intfc.cc:1565
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:8524
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:7917
double C_DASUM(unsigned long int length, double *x, int inc_x)
Definition: blas_intfc.cc:288
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:13343
char * strncpy(char *dest, const char *source, size_t n)
Same as strncpy(), but make sure that dest ends in \0.
Definition: strncpy.cc:50
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:17411
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:16023
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:12628
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:1405
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:18386
double *** init_3d_array(int p, int q, int r)
Definition: 3d_array.cc:51
void C_DROT(unsigned long int length, double *x, int inc_x, double *y, int inc_y, double costheta, double sintheta)
Definition: blas_intfc.cc:200
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:3288
int C_DPPSV(char uplo, int n, int nrhs, double *ap, double *b, int ldb)
Definition: lapack_intfc.cc:10911
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:5804
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:17487
void C_DCOPY(unsigned long int length, double *x, int inc_x, double *y, int inc_y)
Definition: blas_intfc.cc:152
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:11574
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:1256
void timer_on(const char *key)
Definition: timer.cc:239
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:8712
void reorder_ras(int *docc_in, int *socc_in, int *frozen_docc_in, int *frozen_uocc_in, int *order, int *orbs_per_irrep, int *ras1, int *ras2, int *ras3, int *ras4, int do_ras4, int nirreps)
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:1474
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:1467
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:194
int nso
Definition: dx_write.cc:55
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:20105
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:70
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:186
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:5682
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:2229
void timer_off(const char *key)
Definition: timer.cc:315
void C_DAXPY(unsigned long int length, double a, double *x, int inc_x, double *y, int inc_y)
Definition: blas_intfc.cc:126
int C_DPOEQU(int n, double *a, int lda, double *s, double *scond, double *amax)
Definition: lapack_intfc.cc:10103
std::shared_ptr< Wavefunction > wfn
Definition: dx_write.cc:59
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:19976
CCTransform * trans
Definition: psimrcc/main.cc:79
int C_DPPTRF(char uplo, int n, double *ap)
Definition: lapack_intfc.cc:11191
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:7100
static double ** bb
Definition: mmult.cc:42
void orient_fragment(int natom_A, int natom_B, int P_A, int P_B, double **geom_A, double **geom_B, double **ref_coeff_A, double **ref_coeff_B, double R_AB, double theta_A, double theta_B, double tau, double phi_A, double phi_B, std::string out)
Definition: orient_fragment.cc:51
int C_DGETRF(int m, int n, double *a, int lda, int *ipiv)
Definition: lapack_intfc.cc:4498
void C_DSCAL(unsigned long int length, double alpha, double *vec, int inc)
Definition: blas_intfc.cc:176
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:12229
int C_DGELQF(int m, int n, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:2949
int C_DPBTRS(char uplo, int n, int kd, int nrhs, double *ab, int ldab, double *b, int ldb)
Definition: lapack_intfc.cc:9992
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:2469
int C_DSYEV(char jobz, char uplo, int n, double *a, int lda, double *w, double *work, int lwork)
Definition: lapack_intfc.cc:15547
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:6715
void timer_done(void)
Definition: timer.cc:126
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:4687
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:19723
int C_DSYGST(int itype, char uplo, int n, double *a, int lda, double *b, int ldb)
Definition: lapack_intfc.cc:16091
double dot_block(double **A, double **B, int rows, int cols, double alpha)
Definition: dot_block.cc:50
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:131
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:2127
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:10197
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:7690
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:17313
int C_DPPEQU(char uplo, int n, double *ap, double *s, double *scond, double *amax)
Definition: lapack_intfc.cc:10738
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:500
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:18137
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:1697
double C_DNRM2(unsigned long int length, double *x, int inc_x)
Definition: blas_intfc.cc:259
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:2773
int C_DTZRQF(int m, int n, double *a, int lda, double *tau)
Definition: lapack_intfc.cc:20188
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:18658
int pople(double **A, double *x, int dimen, int, double tolerance, std::string out, int print_lvl)
Definition: pople.cc:59
int mat_in(FILE *fp, double **array, int width, int max_length, int *stat)
Definition: mat_in.cc:55
int C_DGESV(int n, int nrhs, double *a, int lda, int *ipiv, double *b, int ldb)
Definition: lapack_intfc.cc:4206
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:17818
void solve_2x2_pep(double **H, double S, double *evals, double **evecs)
Definition: solve_pep.cc:55
int C_DPTCON(int n, double *d, double *e, double anorm, double *rcond, double *work)
Definition: lapack_intfc.cc:11348
int C_DGEHRD(int n, int ilo, int ihi, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:2875
int cc_wfn(const char *wfn)
Definition: cc_wfn.cc:56
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:19509
EXTERN int * ioff
Definition: ccresponse/globals.h:46
void free_3d_array(double ***A, int p, int q)
Definition: 3d_array.cc:82
Definition: PsiFileImpl.h:38
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:1889
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:6610
int C_DPTTRF(int n, double *d, double *e)
Definition: lapack_intfc.cc:11756
double invert_matrix(double **a, double **y, int N, std::string out)
Definition: invert.cc:66
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:418
int * get_frzvpi()
void dirprd_block(double **A, double **B, int rows, int cols)
Definition: dirprd_block.cc:52
void rotate_vecs(double *axis, double phi, double **vectors, int num_vectors)
Definition: rotate_vecs.cc:51
int ci_wfn(char *wfn)
Definition: ci_wfn.cc:52
int C_DSTEV(char jobz, int n, double *d, double *e, double *z, int ldz, double *work)
Definition: lapack_intfc.cc:15004
int C_DORGRQ(int m, int n, int k, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:8247
void zmat_point(double *A, double *B, double *C, double R_CD, double theta_BCD, double phi_ABCD, double *D)
Definition: zmat_point.cc:45
void reorder_ras2(int *docc_in, int *socc_in, int *frozen_docc_in, int *frozen_uocc_in, int *order, int *orbs_per_irrep, int *ras1, int *ras2, int *ras3, int *ras4, int parsed_ras1, int parsed_ras2, int do_ras4, int nirreps)
int C_DPPCON(char uplo, int n, double *ap, double anorm, double *rcond, double *work, int *iwork)
Definition: lapack_intfc.cc:10679
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:1005
void C_DTRSV(char uplo, char trans, char diag, int n, double *a, int lda, double *x, int incx)
Definition: blas_intfc23.cc:2578
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:7825
void filter(double *input, double *output, int *ioff, int norbs, int nfzc, int nfzv)
Definition: filter.cc:52
int C_DSPGST(int itype, char uplo, int n, double *ap, double *bp)
Definition: lapack_intfc.cc:13253
int C_DORGQR(int m, int n, int k, double *a, int lda, double *tau, double *work, int lwork)
Definition: lapack_intfc.cc:8180
int C_DSPTRS(char uplo, int n, int nrhs, double *ap, int *ipiv, double *b, int ldb)
Definition: lapack_intfc.cc:14307
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:12326
int * get_frzcpi()
void fill_sym_matrix(double **A, int size)
Definition: fill_sym_matrix.cc:46
int C_DTPTRS(char uplo, char trans, char diag, int n, int nrhs, double *ap, double *b, int ldb)
Definition: lapack_intfc.cc:19131
int C_DSPSV(char uplo, int n, int nrhs, double *ap, int *ipiv, double *b, int ldb)
Definition: lapack_intfc.cc:13823
void C_DTPMV(char uplo, char trans, char diag, int n, double *ap, double *x, int incx)
Definition: blas_intfc23.cc:1992
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:14835
int C_DPOCON(char uplo, int n, double *a, int lda, double anorm, double *rcond, double *work, int *iwork)
Definition: lapack_intfc.cc:10047
int mat_print(double **matrix, int rows, int cols, std::string out)
Definition: mat_print.cc:52
int nmo
Definition: dx_write.cc:55
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:16707