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fmt: clang-format the psimrcc module

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andysim committed Aug 29, 2018
1 parent f7c1a59 commit 7e3839280b35f85916707ddd421e0c7f483e9947
Showing with 16,769 additions and 17,271 deletions.
  1. +18 −21 psi4/src/psi4/psimrcc/algebra_interface.cc
  2. +21 −26 psi4/src/psi4/psimrcc/algebra_interface.h
  3. +23 −23 psi4/src/psi4/psimrcc/algebra_interface_mangle.h
  4. +330 −360 psi4/src/psi4/psimrcc/blas.cc
  5. +123 −121 psi4/src/psi4/psimrcc/blas.h
  6. +176 −200 psi4/src/psi4/psimrcc/blas_algorithms.cc
  7. +104 −111 psi4/src/psi4/psimrcc/blas_compatibile.cc
  8. +160 −159 psi4/src/psi4/psimrcc/blas_diis.cc
  9. +188 −223 psi4/src/psi4/psimrcc/blas_interface.cc
  10. +132 −138 psi4/src/psi4/psimrcc/blas_parser.cc
  11. +150 −159 psi4/src/psi4/psimrcc/blas_solve.cc
  12. +10 −13 psi4/src/psi4/psimrcc/debugging.cc
  13. +31 −31 psi4/src/psi4/psimrcc/debugging.h
  14. +74 −94 psi4/src/psi4/psimrcc/heff.cc
  15. +35 −34 psi4/src/psi4/psimrcc/heff.h
  16. +154 −165 psi4/src/psi4/psimrcc/heff_diagonalize.cc
  17. +279 −296 psi4/src/psi4/psimrcc/idmrpt2.cc
  18. +40 −38 psi4/src/psi4/psimrcc/idmrpt2.h
  19. +166 −170 psi4/src/psi4/psimrcc/idmrpt2_Heff.cc
  20. +124 −126 psi4/src/psi4/psimrcc/idmrpt2_Heff_doubles.cc
  21. +61 −62 psi4/src/psi4/psimrcc/idmrpt2_Heff_singles.cc
  22. +191 −193 psi4/src/psi4/psimrcc/idmrpt2_add_matrices.cc
  23. +41 −48 psi4/src/psi4/psimrcc/idmrpt2_f_int.cc
  24. +23 −24 psi4/src/psi4/psimrcc/idmrpt2_t1_amps.cc
  25. +51 −53 psi4/src/psi4/psimrcc/idmrpt2_t2_amps.cc
  26. +339 −351 psi4/src/psi4/psimrcc/index.cc
  27. +107 −102 psi4/src/psi4/psimrcc/index.h
  28. +52 −59 psi4/src/psi4/psimrcc/index_iterator.cc
  29. +52 −47 psi4/src/psi4/psimrcc/index_iterator.h
  30. +2 −2 psi4/src/psi4/psimrcc/index_types.h
  31. +27 −25 psi4/src/psi4/psimrcc/integral_class.h
  32. +78 −75 psi4/src/psi4/psimrcc/main.cc
  33. +5 −3 psi4/src/psi4/psimrcc/main.h
  34. +433 −473 psi4/src/psi4/psimrcc/manybody.cc
  35. +70 −69 psi4/src/psi4/psimrcc/manybody.h
  36. +219 −225 psi4/src/psi4/psimrcc/manybody_denominators.cc
  37. +259 −311 psi4/src/psi4/psimrcc/matrix.cc
  38. +163 −158 psi4/src/psi4/psimrcc/matrix.h
  39. +368 −404 psi4/src/psi4/psimrcc/matrix_addressing.cc
  40. +190 −213 psi4/src/psi4/psimrcc/matrix_memory_and_io.cc
  41. +6 −6 psi4/src/psi4/psimrcc/matrix_types.h
  42. +17 −20 psi4/src/psi4/psimrcc/matrixtmp.cc
  43. +29 −26 psi4/src/psi4/psimrcc/matrixtmp.h
  44. +185 −202 psi4/src/psi4/psimrcc/mp2_ccsd.cc
  45. +53 −51 psi4/src/psi4/psimrcc/mp2_ccsd.h
  46. +369 −372 psi4/src/psi4/psimrcc/mp2_ccsd_add_matrices.cc
  47. +154 −165 psi4/src/psi4/psimrcc/mp2_ccsd_amps.cc
  48. +150 −188 psi4/src/psi4/psimrcc/mp2_ccsd_f_int.cc
  49. +29 −29 psi4/src/psi4/psimrcc/mp2_ccsd_t1_amps.cc
  50. +117 −119 psi4/src/psi4/psimrcc/mp2_ccsd_t2_amps.cc
  51. +90 −106 psi4/src/psi4/psimrcc/mp2_ccsd_w_int.cc
  52. +10 −9 psi4/src/psi4/psimrcc/mp2_ccsd_z_int.cc
  53. +33 −40 psi4/src/psi4/psimrcc/mrcc.cc
  54. +133 −135 psi4/src/psi4/psimrcc/mrcc.h
  55. +156 −154 psi4/src/psi4/psimrcc/mrcc_Heff.cc
  56. +480 −484 psi4/src/psi4/psimrcc/mrcc_add_matrices.cc
  57. +82 −86 psi4/src/psi4/psimrcc/mrcc_compute.cc
  58. +30 −31 psi4/src/psi4/psimrcc/mrcc_energy.cc
  59. +242 −280 psi4/src/psi4/psimrcc/mrcc_f_int.cc
  60. +183 −189 psi4/src/psi4/psimrcc/mrcc_pert_cbs.cc
  61. +30 −31 psi4/src/psi4/psimrcc/mrcc_pert_triples.cc
  62. +199 −204 psi4/src/psi4/psimrcc/mrcc_t1_amps.cc
  63. +1,263 −1,309 psi4/src/psi4/psimrcc/mrcc_t2_amps.cc
  64. +164 −172 psi4/src/psi4/psimrcc/mrcc_t_amps.cc
  65. +99 −110 psi4/src/psi4/psimrcc/mrcc_tau.cc
  66. +133 −169 psi4/src/psi4/psimrcc/mrcc_w_int.cc
  67. +20 −19 psi4/src/psi4/psimrcc/mrcc_z_int.cc
  68. +14 −18 psi4/src/psi4/psimrcc/mrccsd_t.cc
  69. +204 −187 psi4/src/psi4/psimrcc/mrccsd_t.h
  70. +635 −586 psi4/src/psi4/psimrcc/mrccsd_t_compute.cc
  71. +759 −693 psi4/src/psi4/psimrcc/mrccsd_t_compute_restricted.cc
  72. +763 −701 psi4/src/psi4/psimrcc/mrccsd_t_compute_spin_adapted.cc
  73. +143 −145 psi4/src/psi4/psimrcc/mrccsd_t_form_matrices.cc
  74. +93 −73 psi4/src/psi4/psimrcc/mrccsd_t_heff.cc
  75. +67 −65 psi4/src/psi4/psimrcc/mrccsd_t_heff_a.cc
  76. +100 −98 psi4/src/psi4/psimrcc/mrccsd_t_heff_a_restricted.cc
  77. +164 −164 psi4/src/psi4/psimrcc/mrccsd_t_heff_ab.cc
  78. +256 −257 psi4/src/psi4/psimrcc/mrccsd_t_heff_ab_restricted.cc
  79. +73 −71 psi4/src/psi4/psimrcc/mrccsd_t_heff_b.cc
  80. +115 −113 psi4/src/psi4/psimrcc/mrccsd_t_heff_b_restricted.cc
  81. +93 −73 psi4/src/psi4/psimrcc/mrccsd_t_heff_restricted.cc
  82. +589 −600 psi4/src/psi4/psimrcc/mrccsd_t_setup.cc
  83. +60 −68 psi4/src/psi4/psimrcc/operation.cc
  84. +42 −37 psi4/src/psi4/psimrcc/operation.h
  85. +149 −187 psi4/src/psi4/psimrcc/operation_compute.cc
  86. +299 −307 psi4/src/psi4/psimrcc/operation_contraction.cc
  87. +449 −464 psi4/src/psi4/psimrcc/operation_sort.cc
  88. +3 −3 psi4/src/psi4/psimrcc/psimrcc.cc
  89. +5 −3 psi4/src/psi4/psimrcc/psimrcc.h
  90. +29 −43 psi4/src/psi4/psimrcc/sort.cc
  91. +53 −52 psi4/src/psi4/psimrcc/sort.h
  92. +175 −181 psi4/src/psi4/psimrcc/sort_mrpt2.cc
  93. +197 −209 psi4/src/psi4/psimrcc/sort_out_of_core.cc
  94. +276 −304 psi4/src/psi4/psimrcc/special_matrices.cc
  95. +79 −78 psi4/src/psi4/psimrcc/special_matrices.h
  96. +495 −520 psi4/src/psi4/psimrcc/transform.cc
  97. +71 −69 psi4/src/psi4/psimrcc/transform.h
  98. +90 −90 psi4/src/psi4/psimrcc/transform_block.cc
  99. +31 −32 psi4/src/psi4/psimrcc/transform_mrpt2.cc
  100. +119 −124 psi4/src/psi4/psimrcc/transform_presort.cc
  101. +30 −32 psi4/src/psi4/psimrcc/transform_read_so.cc
  102. +3 −3 psi4/src/psi4/psimrcc/types.h
  103. +200 −239 psi4/src/psi4/psimrcc/updater.cc
  104. +28 −25 psi4/src/psi4/psimrcc/updater.h
  105. +129 −130 psi4/src/psi4/psimrcc/updater_bw.cc
  106. +164 −116 psi4/src/psi4/psimrcc/updater_mk.cc
@@ -28,7 +28,8 @@
#include "algebra_interface.h"
namespace psi{ namespace psimrcc{
namespace psi {
namespace psimrcc {
/*
** C_DGEMM_12()
@@ -39,17 +40,15 @@ namespace psi{ namespace psimrcc{
** ncb = number of columns in B
** ncc = number of columns in C
*/
void C_DGEMM_12(int m, int n, int k, double alpha,
double *A, int nra, double *B, int ncb, double beta, double *C,
int ncc)
{
// the only strange thing we need to do is reverse everything
// since the stride runs differently in C vs. Fortran
void C_DGEMM_12(int m, int n, int k, double alpha, double *A, int nra, double *B, int ncb, double beta, double *C,
int ncc) {
// the only strange thing we need to do is reverse everything
// since the stride runs differently in C vs. Fortran
/* also, do nothing if a dimension is 0 */
if (m == 0 || n == 0 || k == 0) return;
/* also, do nothing if a dimension is 0 */
if (m == 0 || n == 0 || k == 0) return;
F_DGEMM("t","t",&n,&m,&k,&alpha,B,&ncb,A,&nra,&beta,C,&ncc);
F_DGEMM("t", "t", &n, &m, &k, &alpha, B, &ncb, A, &nra, &beta, C, &ncc);
}
/*
@@ -61,18 +60,16 @@ void C_DGEMM_12(int m, int n, int k, double alpha,
** ncb = number of columns in B
** ncc = number of columns in C
*/
void C_DGEMM_22(int m, int n, int k, double alpha,
double *A, int nca, double *B, int ncb, double beta, double *C,
int ncc)
{
// the only strange thing we need to do is reverse everything
// since the stride runs differently in C vs. Fortran
void C_DGEMM_22(int m, int n, int k, double alpha, double *A, int nca, double *B, int ncb, double beta, double *C,
int ncc) {
// the only strange thing we need to do is reverse everything
// since the stride runs differently in C vs. Fortran
/* also, do nothing if a dimension is 0 */
if (m == 0 || n == 0 || k == 0) return;
/* also, do nothing if a dimension is 0 */
if (m == 0 || n == 0 || k == 0) return;
F_DGEMM("t","n",&n,&m,&k,&alpha,B,&ncb,A,&nca,&beta,C,&ncc);
F_DGEMM("t", "n", &n, &m, &k, &alpha, B, &ncb, A, &nca, &beta, C, &ncc);
}
}} /* End Namespaces */
} // namespace psimrcc
} // namespace psi
@@ -31,42 +31,37 @@
#include "algebra_interface_mangle.h"
namespace psi{ namespace psimrcc{
namespace psi {
namespace psimrcc {
extern "C" void F_DAXPY(int *length, double *a, double *x, int *inc_x,
double *y, int *inc_y);
extern "C" void F_DCOPY(int *length, double *x, int *inc_x,
double *y, int *inc_y);
extern "C" void F_DGEMM(const char *transa, const char *transb, int *m, int *n, int *k,
double *alpha, double *A, int *lda, double *B, int *ldb,
double *beta, double *C, int *ldc);
extern "C" void F_DROT(int *ntot,double *x, int *incx,double *y, int *incy,
double *cotheta,double *sintheta);
extern "C" void F_DAXPY(int *length, double *a, double *x, int *inc_x, double *y, int *inc_y);
extern "C" void F_DCOPY(int *length, double *x, int *inc_x, double *y, int *inc_y);
extern "C" void F_DGEMM(const char *transa, const char *transb, int *m, int *n, int *k, double *alpha, double *A,
int *lda, double *B, int *ldb, double *beta, double *C, int *ldc);
extern "C" void F_DROT(int *ntot, double *x, int *incx, double *y, int *incy, double *cotheta, double *sintheta);
extern "C" void F_DSCAL(int *n, double *alpha, double *vec, int *inc);
extern "C" void F_DGEMV(char *transa, int *m, int *n, double *alpha, double *A,
int *lda, double *X, int *inc_x, double *beta,
double *Y, int *inc_y);
extern "C" void F_DGEMV(char *transa, int *m, int *n, double *alpha, double *A, int *lda, double *X, int *inc_x,
double *beta, double *Y, int *inc_y);
extern "C" double F_DDOT(int *n, double *x, int *incx, double *y, int *incy);
void C_DGEMM_12(int m, int n, int k, double alpha,double *A, int nra,
double *B, int ncb, double beta, double *C, int ncc);
void C_DGEMM_22(int m, int n, int k, double alpha,double *A, int nca,
double *B, int ncb, double beta, double *C, int ncc);
void C_DGEMM_12(int m, int n, int k, double alpha, double *A, int nra, double *B, int ncb, double beta, double *C,
int ncc);
void C_DGEMM_22(int m, int n, int k, double alpha, double *A, int nca, double *B, int ncb, double beta, double *C,
int ncc);
// void C_DGEMM_11(int m, int n, int k, double alpha,double *A, int nca,
// double *B, int ncb, double beta, double *C, int ncc);
// void C_DGEMM_21(int m, int n, int k, double alpha,double *A, int nca,
// double *B, int ncb, double beta, double *C, int ncc);
extern "C" void F_DGEEV(const char *jobvl, const char *jobvr, int *n, double *a, int *lda, double *wr, double *wi,
double *vl, int *ldvl, double *vr, int *ldvr, double *work, int *lwork, int *info);
extern "C" void F_DGESV(int *n, int *nrhs, double *A, int *lda, int *ipiv, double *B, int *ldb, int *info);
extern "C" void F_DGEEV(const char *jobvl, const char *jobvr, int *n, double *a, int *lda,
double *wr, double *wi, double *vl, int *ldvl, double *vr,
int *ldvr, double *work, int *lwork, int *info);
extern "C" void F_DGESV(int *n, int *nrhs, double *A, int *lda, int *ipiv,
double *B, int *ldb, int *info);
extern "C" void F_DSYEV(char *JOBZ, char *UPLO, int *N, double *A, int *LDA, double *W, double *WORK, int *LWORK,
int *INFO);
extern "C" void F_DSYEV(char *JOBZ, char *UPLO, int *N, double *A, int *LDA, double *W, double *WORK, int *LWORK, int *INFO );
} // namespace psimrcc
} // namespace psi
}}
#endif // _psi_src_bin_psimrcc_algebra_interface_h_
#endif // _psi_src_bin_psimrcc_algebra_interface_h_
@@ -35,82 +35,82 @@
#ifdef USE_FCMANGLE_H
#include "FCMangle.h"
#define F_DAXPY FC_GLOBAL(daxpy, DAXPY)
#define F_DCOPY FC_GLOBAL(dcopy, DCOPY)
#define F_DGEMM FC_GLOBAL(dgemm, DGEMM)
#define F_DROT FC_GLOBAL(drot, DROT)
#define F_DSCAL FC_GLOBAL(dscal, DSCAL)
#define F_DGEMV FC_GLOBAL(dgemv, DGEMV)
#define F_DSPMV FC_GLOBAL(dfpmv, DSPMV)
#define F_DDOT FC_GLOBAL(ddot, DDOT)
#define F_DGEEV FC_GLOBAL(dgeev, DGEEV)
#define F_DGESV FC_GLOBAL(dgesv, DGESV)
#define F_DAXPY FC_GLOBAL(daxpy, DAXPY)
#define F_DCOPY FC_GLOBAL(dcopy, DCOPY)
#define F_DGEMM FC_GLOBAL(dgemm, DGEMM)
#define F_DROT FC_GLOBAL(drot, DROT)
#define F_DSCAL FC_GLOBAL(dscal, DSCAL)
#define F_DGEMV FC_GLOBAL(dgemv, DGEMV)
#define F_DSPMV FC_GLOBAL(dfpmv, DSPMV)
#define F_DDOT FC_GLOBAL(ddot, DDOT)
#define F_DGEEV FC_GLOBAL(dgeev, DGEEV)
#define F_DGESV FC_GLOBAL(dgesv, DGESV)
#define F_DGETRF FC_GLOBAL(dgetrf, DGETRF)
#define F_DGETRI FC_GLOBAL(dgetri, DGETRI)
#define F_DGESVD FC_GLOBAL(dgesvd, DGESVD)
#define F_DSYEV FC_GLOBAL(dsyev, DSYEV)
#else // USE_FCMANGLE_H
#if FC_SYMBOL==2
#define F_DSYEV FC_GLOBAL(dsyev, DSYEV)
#else // USE_FCMANGLE_H
#if FC_SYMBOL == 2
#define F_DAXPY daxpy_
#define F_DCOPY dcopy_
#define F_DGEMM dgemm_
#define F_DROT drot_
#define F_DSCAL dscal_
#define F_DGEMV dgemv_
#define F_DSPMV dspmv_
#define F_DDOT ddot_
#define F_DDOT ddot_
#define F_DGEEV dgeev_
#define F_DGESV dgesv_
#define F_DGETRF dgetrf_
#define F_DGETRI dgetri_
#define F_DGESVD dgesvd_
#define F_DSYEV dsyev_
#elif FC_SYMBOL==1
#elif FC_SYMBOL == 1
#define F_DAXPY daxpy
#define F_DCOPY dcopy
#define F_DGEMM dgemm
#define F_DROT drot
#define F_DSCAL dscal
#define F_DGEMV dgemv
#define F_DSPMV dspmv
#define F_DDOT ddot
#define F_DDOT ddot
#define F_DGEEV dgeev
#define F_DGESV dgesv
#define F_DGETRF dgetrf
#define F_DGETRI dgetri
#define F_DGESVD dgesvd
#define F_DSYEV dsyev
#elif FC_SYMBOL==3
#elif FC_SYMBOL == 3
#define F_DAXPY DAXPY
#define F_DCOPY DCOPY
#define F_DGEMM DGEMM
#define F_DROT DROT
#define F_DSCAL DSCAL
#define F_DGEMV DGEMV
#define F_DSPMV DSPMV
#define F_DDOT DDOT
#define F_DDOT DDOT
#define F_DGEEV DGEEV
#define F_DGESV DGESV
#define F_DGETRF DGETRF
#define F_DGETRI DGETRI
#define F_DGESVD DGESVD
#define F_DSYEV DSYEV
#elif FC_SYMBOL==4
#elif FC_SYMBOL == 4
#define F_DAXPY DAXPY_
#define F_DCOPY DCOPY_
#define F_DGEMM DGEMM_
#define F_DROT DROT_
#define F_DSCAL DSCAL_
#define F_DGEMV DGEMV_
#define F_DSPMV DSPMV_
#define F_DDOT DDOT_
#define F_DDOT DDOT_
#define F_DGEEV DGEEV_
#define F_DGESV DGESV_
#define F_DGETRF DGETRF_
#define F_DGETRI DGETRI_
#define F_DGESVD DGESVD_
#define F_DSYEV DSYEV_
#endif // FC_SYMBOL
#endif // USE_FCMANGLE_H
#endif // FC_SYMBOL
#endif // USE_FCMANGLE_H
#endif // _psi_src_bin_psimrcc_algebra_interface_mangle_h_
#endif // _psi_src_bin_psimrcc_algebra_interface_mangle_h_
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