libpsi3-dev 3.4.0-6+b1 / usr / include / libdpd / dpd.h

This file is indexed.

/usr/include/libdpd/dpd.h is in libpsi3-dev 3.4.0-6+b1.

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The actual contents of the file can be viewed below. 

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/*! \file
    \ingroup DPD
    \brief Enter brief description of file here 
*/
#ifndef _psi_src_lib_libdpd_dpd_h
#define _psi_src_lib_libdpd_dpd_h

#include <cstdio>
#include <libpsio/psio.h>
#include <libciomr/libciomr.h>
#include <libiwl/iwl.h>
#include <psifiles.h>

#ifdef USE_DMALLOC
#include <dmalloc.h>
#endif

#ifdef __cplusplus
extern "C" {
#endif
	
#define T3_TIMER_ON (0)

#define DPD_BIGNUM 2147483647 /* the four-byte signed int limit */
/* #define ALL_BUF4_SORT_OOC */

typedef struct {
  int nirreps;      /* No. of irreps */
  int pqnum;        /* Pair number for the row indices */
  int rsnum;        /* Pair number for the column indices */
  int *rowtot;      /* Row dimension for each irrep */
  int *coltot;      /* Column dimension for each irrep */
  int **rowidx;     /* Row index lookup array */
  int **colidx;     /* Column index lookup array */
  int ***roworb;    /* Row index -> orbital index lookup array */
  int ***colorb;    /* Column index -> orbital index lookup array */
  int *ppi;         /* Number of p indices per irrep */
  int *qpi;         /* Number of q indices per irrep */
  int *rpi;         /* Number of r indices per irrep */
  int *spi;         /* Number of s indices per irrep */
  int *poff;        /* Orbital offset for p */
  int *qoff;        /* Orbital offset for q */
  int *roff;        /* Orbital offset for r */
  int *soff;        /* Orbital offset for s */
  int *psym;        /* Orbital symmetry for index p */
  int *qsym;        /* Orbital symmetry for index q */
  int *rsym;        /* Orbital symmetry for index r */
  int *ssym;        /* Orbital symmetry for index s */
  int perm_pq;      /* Can p and q be permuted? */
  int perm_rs;      /* Can r and s be permuted? */
  int peq;          /* Can p and q be equal? */
  int res;          /* Can r and s be equal? */
  int **start13;    /* returns the starting row of irrep matrix h for orbital index p */
} dpdparams4;

typedef struct {
  int dpdnum;                         /* dpd structure reference */
  char label[PSIO_KEYLEN];
  int filenum;
  int my_irrep;     /* Total irrep of this quantity */
  psio_address *lfiles;   /* File address for each submatrix by ROW irrep */
  dpdparams4 *params;
  int incore;
  double ***matrix;
} dpdfile4;

typedef struct {
  int shift_type;
  int **rowtot;
  int **coltot;
  double ****matrix;
} dpdshift4;

typedef struct {
  int dpdnum;                         /* dpd structure reference */
  int anti;         /* Is this buffer antisymmetric? */
  dpdparams4 *params;
  dpdfile4 file;
  dpdshift4 shift;
  int **row_offset;
  int **col_offset;
  double ***matrix;
} dpdbuf4;

typedef struct {
  double ***matrix;
  dpdshift4 shift;
  dpdbuf4 buf;
} dpdtrans4;

typedef struct {
  int nirreps;      /* No. of irreps */
  int pnum;
  int qnum;
  int *rowtot;      /* Row dimension for each submatrix */
  int *coltot;      /* Column dimension for each submatrix */
  int *rowidx;      /* Row index lookup array */
  int *colidx;      /* Column index lookup array */
  int **roworb;     /* Row index -> orbital index lookup array */
  int **colorb;     /* Column index -> orbital index lookup array */
  int *ppi;         /* Number of p indices per irrep */
  int *qpi;         /* Number of q indices per irrep */
  int *poff;        /* Orbital offset for p */
  int *qoff;        /* Orbital offset for q */
  int *psym;        /* Orbital symmetry for index p */
  int *qsym;        /* Orbital symmetry for index q */
} dpdparams2;

typedef struct {
  int dpdnum;                         /* dpd structure reference */
  char label[PSIO_KEYLEN];
  int filenum;
  int my_irrep;
  psio_address *lfiles;
  dpdparams2 *params;
  int incore;
  double ***matrix;
} dpdfile2;

/* DPD File4 Cache entries */
struct dpd_file4_cache_entry {
  int dpdnum;                         /* dpd structure reference */
  int filenum;                        /* libpsio unit number */
  int irrep;                          /* overall symmetry */
  int pqnum;                          /* dpd pq value */
  int rsnum;                          /* dpd rs value */
  char label[PSIO_KEYLEN];            /* libpsio TOC keyword */
  double ***matrix;                   /* pointer to irrep blocks */
  int size;                           /* size of entry in double words */
  unsigned int access;                /* access time */
  unsigned int usage;                 /* number of accesses */
  unsigned int priority;              /* priority level */
  int lock;                           /* auto-deletion allowed? */
  int clean;                          /* has this file4 changed? */
  struct dpd_file4_cache_entry *next; /* pointer to next cache entry */
  struct dpd_file4_cache_entry *last; /* pointer to previous cache entry */
};

/* DPD File2 Cache entries */
struct dpd_file2_cache_entry {
  int dpdnum;                         /* dpd structure reference */
  int filenum;                        /* libpsio unit number */
  int irrep;                          /* overall symmetry */
  int pnum;                           /* dpd p value */
  int qnum;                           /* dpd q value */
  char label[PSIO_KEYLEN];            /* libpsio TOC keyword */
  double ***matrix;                   /* pointer to irrep blocks */
  int size;                           /* size of entry in double words */
  int clean;                          /* has this file2 changed? */
  struct dpd_file2_cache_entry *next; /* pointer to next cache entry */
  struct dpd_file2_cache_entry *last; /* pointer to previous cache entry */
};

/* DPD global parameter set */
typedef struct {
  int nirreps;
  int num_subspaces;
  int num_pairs;
  int *numorbs;
  int **orboff;
  int **pairtot;
  int **orbspi;
  int **orbsym;
  int **orbidx2;
  int ***pairidx;
  int ***orbs2;
  int ****pairorb;
  dpdparams2 **params2;
  dpdparams4 **params4;
} dpd_data;

typedef struct {
  long int memory;        /* Total memory requested by the user */
  long int memused;       /* Total memory used (cache + other) */
  long int memcache;      /* Total memory in cache (locked and unlocked) */
  long int memlocked;     /* Total memory locked in the cache */

  struct dpd_file2_cache_entry *file2_cache;
  struct dpd_file4_cache_entry *file4_cache;
  unsigned int file4_cache_most_recent;
  unsigned int file4_cache_least_recent;
  unsigned int file4_cache_lru_del;
  unsigned int file4_cache_low_del;
  int cachetype;
  int *cachefiles;
  int **cachelist;
  struct dpd_file4_cache_entry *file4_cache_priority;
} dpd_gbl;

/* Useful for the generalized 4-index sorting function */
enum indices {pqrs, pqsr, prqs, prsq, psqr, psrq,
	      qprs, qpsr, qrps, qrsp, qspr, qsrp,
	      rqps, rqsp, rpqs, rpsq, rsqp, rspq,
	      sqrp, sqpr, srqp, srpq, spqr, sprq};

/* Useful for the 3-index sorting function dpd_3d_sort() */
enum pattern {abc, acb, cab, cba, bca, bac};

int dpd_init(int dpd_num, int nirreps, long int memory, int cachetype,
             int *cachefiles, int **cachelist, 
             struct dpd_file4_cache_entry *priority, int num_subspaces, ...);
int dpd_close(int dpd_num);
int dpd_set_default(int dpd_num);

void dpd_error(const char *caller, FILE *outfile);

double **dpd_block_matrix(int n, int m);
void dpd_free_block(double **array, int n, int m);
long int dpd_memfree(void);
void dpd_memset(long int);

int dpd_contract222(dpdfile2 *X, dpdfile2 *Y, dpdfile2 *Z, int target_X,
		    int target_Y, double alpha, double beta);
int dpd_contract442(dpdbuf4 *X, dpdbuf4 *Y, dpdfile2 *Z, int target_X,
		    int target_Y, double alpha, double beta);
int dpd_contract422(dpdbuf4 *X, dpdfile2 *Y, dpdfile2 *Z, int trans_Y,
		    int trans_Z, double alpha, double beta);
int dpd_contract244(dpdfile2 *X, dpdbuf4 *Y, dpdbuf4 *Z, int sum_X, int sum_Y,
		    int trans_Z, double alpha, double beta);
int dpd_contract424(dpdbuf4 *X, dpdfile2 *Y, dpdbuf4 *Z, int sum_X,
		    int sum_Y, int trans_Z, double alpha, double beta);
int dpd_contract444(dpdbuf4 *X, dpdbuf4 *Y, dpdbuf4 *Z,
                    int target_X, int target_Y, double alpha, double beta);

/* Need to consolidate these routines into one general function */
int dpd_dot23(dpdfile2 *T, dpdbuf4 *I, dpdfile2 *Z,
	      int transt, int transz, double alpha, double beta);
int dpd_dot24(dpdfile2 *T, dpdbuf4 *I, dpdfile2 *Z,
	      int transt, int transz, double alpha, double beta);
int dpd_dot13(dpdfile2 *T, dpdbuf4 *I, dpdfile2 *Z,
	      int transt, int transz, double alpha, double beta);
int dpd_dot14(dpdfile2 *T, dpdbuf4 *I, dpdfile2 *Z,
	      int transt, int transz, double alpha, double beta);

int dpd_trace42_13(dpdbuf4 *A, dpdfile2 *B, int transb, double alpha, double beta);

int dpd_file2_init(dpdfile2 *File, int filenum, int irrep, int pnum,
		   int qnum, const char *label);
int dpd_file2_close(dpdfile2 *File);
int dpd_file2_mat_init(dpdfile2 *File);
int dpd_file2_mat_close(dpdfile2 *File);
int dpd_file2_mat_rd(dpdfile2 *File);
int dpd_file2_mat_wrt(dpdfile2 *File);
int dpd_file2_print(dpdfile2 *File, FILE *outfile);
int dpd_file2_mat_print(dpdfile2 *File, FILE *outfile);
int dpd_file2_copy(dpdfile2 *InFile, int outfilenum, const char *label);
int dpd_file2_dirprd(dpdfile2 *FileA, dpdfile2 *FileB);
double dpd_file2_dot(dpdfile2 *FileA, dpdfile2 *FileB);
int dpd_file2_scm(dpdfile2 *InFile, double alpha);
double dpd_file2_dot_self(dpdfile2 *BufX);
double dpd_file2_trace(dpdfile2 *InFile);
int dpd_file2_axpy(dpdfile2 *FileA, dpdfile2 *FileB,
                   double alpha, int transA);
int dpd_file2_axpbycz(dpdfile2 *FileA, dpdfile2 *FileB, dpdfile2 *FileC,
  double a, double b, double c);


int dpd_file4_init(dpdfile4 *File, int filenum, int irrep, int pqnum,
		   int rsnum,  const char *label);
int dpd_file4_init_nocache(dpdfile4 *File, int filenum, int irrep, int pqnum,
		   int rsnum,  const char *label);
int dpd_file4_close(dpdfile4 *File);
int dpd_file4_mat_irrep_init(dpdfile4 *File, int irrep);
int dpd_file4_mat_irrep_close(dpdfile4 *File, int irrep);
int dpd_file4_mat_irrep_rd(dpdfile4 *File, int irrep);
int dpd_file4_mat_irrep_wrt(dpdfile4 *File, int irrep);
int dpd_file4_mat_irrep_row_init(dpdfile4 *File, int irrep);
int dpd_file4_mat_irrep_row_close(dpdfile4 *File, int irrep);
int dpd_file4_mat_irrep_row_rd(dpdfile4 *File, int irrep, int row);
int dpd_file4_mat_irrep_row_wrt(dpdfile4 *File, int irrep, int row);
int dpd_file4_mat_irrep_row_zero(dpdfile4 *File, int irrep, int row);
int dpd_file4_print(dpdfile4 *File, FILE *outfile);
int dpd_file4_mat_irrep_rd_block(dpdfile4 *File, int irrep, int start_pq,
				int num_pq);
int dpd_file4_mat_irrep_wrt_block(dpdfile4 *File, int irrep, int start_pq,
				 int num_pq);

int dpd_buf4_init(dpdbuf4 *Buf, int inputfile, int irrep, int pqnum, int rsnum,
		 int file_pqnum, int file_rsnum, int anti, const char *label);
int dpd_buf4_close(dpdbuf4 *Buf);
int dpd_buf4_mat_irrep_init(dpdbuf4 *Buf, int irrep);
int dpd_buf4_mat_irrep_close(dpdbuf4 *Buf, int irrep);
int dpd_buf4_mat_irrep_rd(dpdbuf4 *Buf, int irrep);
int dpd_buf4_mat_irrep_wrt(dpdbuf4 *Buf, int irrep);
int dpd_buf4_print(dpdbuf4 *Buf, FILE *outfile, int print_data);
int dpd_buf4_copy(dpdbuf4 *InBuf, int outfilenum, const char *label);
int dpd_buf4_sort(dpdbuf4 *InBuf, int outfilenum, enum indices index,
		  int pqnum, int rsnum, const char *label);
int dpd_buf4_sort_ooc(dpdbuf4 *InBuf, int outfilenum, enum indices index,
		      int pqnum, int rsnum, const char *label);
int dpd_buf4_sort_axpy(dpdbuf4 *InBuf, int outfilenum, enum indices index,
		       int pqnum, int rsnum, const char *label, double alpha);
int dpd_buf4_axpy(dpdbuf4 *BufX, dpdbuf4 *BufY, double alpha);
int dpd_buf4_axpbycz(dpdbuf4 *FileA, dpdbuf4 *FileB, dpdbuf4 *FileC,
  double a, double b, double c);
int dpd_buf4_dirprd(dpdbuf4 *BufA, dpdbuf4 *BufB);
double dpd_buf4_dot(dpdbuf4 *BufA, dpdbuf4 *BufB);
double dpd_buf4_dot_self(dpdbuf4 *BufX);
int dpd_buf4_scm(dpdbuf4 *InBuf, double alpha);
int dpd_buf4_scmcopy(dpdbuf4 *InBuf, int outfilenum, const char *label, 
                     double alpha);
int dpd_buf4_symm(dpdbuf4 *Buf);
int dpd_buf4_symm2(dpdbuf4 *Buf1, dpdbuf4 *Buf2);
int dpd_buf4_mat_irrep_shift13(dpdbuf4 *Buf, int irrep);
int dpd_buf4_mat_irrep_shift31(dpdbuf4 *Buf, int irrep);
int dpd_buf4_mat_irrep_row_init(dpdbuf4 *Buf, int irrep);
int dpd_buf4_mat_irrep_row_close(dpdbuf4 *Buf, int irrep);
int dpd_buf4_mat_irrep_row_zero(dpdbuf4 *Buf, int irrep, int row);
int dpd_buf4_mat_irrep_row_rd(dpdbuf4 *Buf, int irrep, int pq);
int dpd_buf4_mat_irrep_row_wrt(dpdbuf4 *Buf, int irrep, int pq);
int dpd_buf4_mat_irrep_init_block(dpdbuf4 *Buf, int irrep, int num_pq);
int dpd_buf4_mat_irrep_close_block(dpdbuf4 *Buf, int irrep, int num_pq);
int dpd_buf4_mat_irrep_rd_block(dpdbuf4 *Buf, int irrep, int start_pq,
				int num_pq);
int dpd_buf4_mat_irrep_wrt_block(dpdbuf4 *Buf, int irrep, int start_pq,
				int num_pq);
int dpd_buf4_dump(dpdbuf4 *DPDBuf, struct iwlbuf *IWLBuf,
                  int *prel, int *qrel, int *rrel, int *srel,
                  int bk_pack, int swap23);

int dpd_trans4_init(dpdtrans4 *Trans, dpdbuf4 *Buf);
int dpd_trans4_close(dpdtrans4 *Trans);
int dpd_trans4_mat_irrep_init(dpdtrans4 *Trans, int irrep);
int dpd_trans4_mat_irrep_close(dpdtrans4 *Trans, int irrep);
int dpd_trans4_mat_irrep_rd(dpdtrans4 *Trans, int irrep);
int dpd_trans4_mat_irrep_wrt(dpdtrans4 *Trans, int irrep);
int dpd_trans4_mat_irrep_shift13(dpdtrans4 *Trans, int irrep);
int dpd_trans4_mat_irrep_shift31(dpdtrans4 *Trans, int irrep);

int dpd_4mat_irrep_print(double **matrix, dpdparams4 *Params,
			 int irrep, int my_irrep, FILE *outfile);

void dpd_file2_cache_init(void);
void dpd_file2_cache_close(void);
void dpd_file2_cache_print(FILE *outfile);
struct dpd_file2_cache_entry
 *dpd_file2_cache_scan(int filenum, int irrep, int pnum, int qnum, const char *label, int dpdnum);
struct dpd_file2_cache_entry *dpd_file2_cache_last(void);
int dpd_file2_cache_add(dpdfile2 *File);
int dpd_file2_cache_del(dpdfile2 *File);
int dpd_file4_cache_del_low(void);
void dpd_file2_cache_dirty(dpdfile2 *File);

void dpd_file4_cache_init(void);
void dpd_file4_cache_close(void);
void dpd_file4_cache_print(FILE *outfile);
void dpd_file4_cache_print_screen(void);
int dpd_file4_cache_get_priority(dpdfile4 *File);

struct dpd_file4_cache_entry
 *dpd_file4_cache_scan(int filenum, int irrep, int pqnum, int rsnum, const char *label, int dpdnum);
struct dpd_file4_cache_entry *dpd_file4_cache_last(void);
int dpd_file4_cache_add(dpdfile4 *File, unsigned int priority);
int dpd_file4_cache_del(dpdfile4 *File);
struct dpd_file4_cache_entry *dpd_file4_cache_find_lru(void);
int dpd_file4_cache_del_lru(void);
void dpd_file4_cache_dirty(dpdfile4 *File);
void dpd_file4_cache_lock(dpdfile4 *File);
void dpd_file4_cache_unlock(dpdfile4 *File);

void dpd_3d_sort(double ***Win, double ***Wout, int nirreps, int h, int *rowtot, int **rowidx, 
		 int ***roworb, int *asym, int *bsym, int *aoff, int *boff,
		 int *cpi, int *coff, int **rowidx_out, enum pattern index, int sum);


void T3_AAA(double ***W1, int nirreps, int I, int Gi, int J, int Gj, int K, int Gk, 
	    dpdbuf4 *T2, dpdbuf4 *F, dpdbuf4 *E, dpdfile2 *fIJ, dpdfile2 *fAB,
	    int *occpi, int *occ_off, int *virtpi, int *vir_off, double omega);

void T3_AAB(double ***W1, int nirreps, int I, int Gi, int J, int Gj, int K, int Gk, 
	    dpdbuf4 *T2AA, dpdbuf4 *T2AB, dpdbuf4 *T2BA, dpdbuf4 *FAA, dpdbuf4 *FAB, dpdbuf4 *FBA,
	    dpdbuf4 *EAA, dpdbuf4 *EAB, dpdbuf4 *EBA, dpdfile2 *fIJ, dpdfile2 *fij, 
	    dpdfile2 *fAB, dpdfile2 *fab, int *aoccpi, int *aocc_off, int *boccpi, int *bocc_off,
	    int *avirtpi, int *avir_off, int *bvirtpi, int *bvir_off, double omega);

void T3_RHF(double ***W1, int nirreps, int I, int Gi, int J, int Gj, int K, int Gk,
                dpdbuf4 *T2, dpdbuf4 *F, dpdbuf4 *E, dpdfile2 *fIJ, dpdfile2 *fAB,
                int *occpi, int *occ_off, int *virtpi, int *vir_off, double omega);

void T3_RHF_ic(double ***W1, int nirreps, int I, int Gi, int J, int Gj, int K, int Gk,
                dpdbuf4 *T2, dpdbuf4 *F, dpdbuf4 *E, dpdfile2 *fIJ, dpdfile2 *fAB,
                int *occpi, int *occ_off, int *virtpi, int *vir_off, double omega);

void cc3_sigma_RHF(dpdbuf4 *CIjAb, dpdbuf4 *WAbEi, dpdbuf4 *WMbIj,
    int do_singles, dpdbuf4 *Dints, dpdfile2 *SIA,
    int do_doubles, dpdfile2 *FME, dpdbuf4 *WAmEf, dpdbuf4 *WMnIe,
    dpdbuf4 *SIjAb, int *occpi, int *occ_off, int *virtpi, int *vir_off,
    double omega, FILE *outfile);

void cc3_sigma_RHF_ic(dpdbuf4 *CIjAb, dpdbuf4 *WAbEi, dpdbuf4 *WMbIj,
    int do_singles, dpdbuf4 *Dints, dpdfile2 *SIA,
    int do_doubles, dpdfile2 *FME, dpdbuf4 *WAmEf, dpdbuf4 *WMnIe,
    dpdbuf4 *SIjAb, int *occpi, int *occ_off, int *virtpi, int *vir_off,
    double omega, FILE *outfile, int nthreads);

void cc3_sigma_UHF_AAA(dpdbuf4 *CMNEF, dpdbuf4 *WABEI, dpdbuf4 *WMBIJ,
    int do_singles, dpdbuf4 *Dints_anti, dpdfile2 *SIA, int do_doubles,
    dpdfile2 *FME, dpdbuf4 *WMAFE, dpdbuf4 *WMNIE, dpdbuf4 *SIJAB,
    int *aoccpi, int *aocc_off, int *avirtpi, int *avir_off, double omega,
    FILE *outfile);

void cc3_sigma_UHF_BBB(dpdbuf4 *Cmnef, dpdbuf4 *Wabei, dpdbuf4 *Wmbij,
     int do_singles, dpdbuf4 *Dijab_anti, dpdfile2 *Sia, int do_doubles,
     dpdfile2 *Fme, dpdbuf4 *Wmafe, dpdbuf4 *Wmnie, dpdbuf4 *Sijab,
     int *boccpi, int *bocc_off, int *bvirtpi, int *bvir_off, double omega,
     FILE *outfile);

void cc3_sigma_UHF_AAB(dpdbuf4 *C2AA, dpdbuf4 *C2AB, dpdbuf4 *C2BA,
    dpdbuf4 *FAA, dpdbuf4 *FAB, dpdbuf4 *FBA,
    dpdbuf4 *EAA, dpdbuf4 *EAB, dpdbuf4 *EBA,
    int do_singles, dpdbuf4 *DAA, dpdbuf4 *DAB, dpdfile2 *SIA, dpdfile2 *Sia,
    int do_doubles, dpdfile2 *FME, dpdfile2 *Fme,
    dpdbuf4 *WMAFE, dpdbuf4 *WMaFe, dpdbuf4 *WmAfE,
    dpdbuf4 *WMNIE, dpdbuf4 *WMnIe, dpdbuf4 *WmNiE,
    dpdbuf4 *SIJAB, dpdbuf4 *SIjAb, int *aoccpi, int *aocc_off, int *boccpi,
    int *bocc_off, int *avirtpi, int *avir_off, int *bvirtpi, int *bvir_off,
    double omega, FILE *outfile);

void cc3_sigma_UHF_BBA(dpdbuf4 *C2BB, dpdbuf4 *C2AB, dpdbuf4 *C2BA,
    dpdbuf4 *FBB, dpdbuf4 *FAB, dpdbuf4 *FBA,
    dpdbuf4 *EBB, dpdbuf4 *EAB, dpdbuf4 *EBA,
    int do_singles, dpdbuf4 *DBB, dpdbuf4 *DBA, dpdfile2 *SIA, dpdfile2 *Sia,
    int do_doubles, dpdfile2 *FME, dpdfile2 *Fme,
    dpdbuf4 *Wmafe, dpdbuf4 *WMaFe, dpdbuf4 *WmAfE,
    dpdbuf4 *Wmnie, dpdbuf4 *WMnIe, dpdbuf4 *WmNiE,
    dpdbuf4 *Sijab, dpdbuf4 *SIjAb, int *aoccpi, int *aocc_off, int *boccpi,
    int *bocc_off, int *avirtpi, int *avir_off, int *bvirtpi, int *bvir_off,
    double omega, FILE *outfile);

#ifdef __cplusplus
} /* extern "C" */
#endif

#endif /* _psi_src_lib_libdpd_dpd_h */

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