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struct calcinfo {
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int natom; /* number of atoms */
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int natom3; /* number of atoms * 3 (to save calculations) */
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int nso; /* number of symmetry orbitals */
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int nmo; /* number of molecular orbitals */
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int nmotri; /* num elements in lwr diag matrix nmo big */
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int *docc; /* doubly occupied orbitals per irrep */
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int *socc; /* singly occupied orbitals per irrep */
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int *frozen_docc; /* frozen doubly occupied orbs per irrep */
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int *rstr_docc; /* restricted core orbitals per irrep */
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int *rstr_uocc; /* restricted virtual orbitals per irrep */
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int *frozen_uocc; /* frozen virtual orbs per irrep */
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int iopen; /* flag for whether open shell or not */
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double enuc; /* nuclear repulsion energy */
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int num_bet_str; /* number of beta strings */
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int num_ci_orbs; /* nmo - num orbs frozen */
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int num_fzv_orbs; /* number of frozen/deleted virtual orbitals */
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int num_vir_orbs; /* number of restricted virtual orbitals */
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int ref_alp; /* address of reference alpha string */
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int ref_bet; /* address of reference beta string */
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int ref_alp_list; /* string list containing reference alpha string */
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int fci_strings; /* do a FULL ci calc? (affects string storage) */
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int fzc; /* do implicit frozen core (remove those orbs)? */
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/* the alternative is a "restricted core" calc */
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int S; /* the value of quantum number S */
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double S; /* the value of quantum number S */
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int Ms0; /* 1 if Ms=0, 0 otherwise */
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int ref_sym; /* irrep for CI vectors; -1 = find automatically */
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int opentype; /* closed, highspin, or open-shell singlet; see #define */
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roots and irreps of opdm in opdmfile */
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int **orbs_idxmat; /* matrix of index values for various
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roots and irreps of orbitals in orbsfile */
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int transdens; /* compute transition densities? */
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int dipmom; /* compute dipole moment or transition dip mom? */
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int tdm_write; /* write the transition density matrix/matrices? */
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int tdm_print; /* print the transition density matrix/matrices? */
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int tpdm; /* call the tpdm subroutine? */
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int tpdm_write; /* write the tpdm? */
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int tpdm_print; /* print the tpdm? */
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do only determinants (or their
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spin-complements) in RASCI versions of
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Krylov's SF CI */
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int print_sigma_overlap;/* Print sigma overlap matrix? Test for Arteum */
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int filter_guess; /* 1 if we want to filter out some of our guess
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vectors by checking the phase of a pair of
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int filter_guess_Jbc; /* string list number for beta of det 2 */
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int filter_guess_H0_det1; /* H0block determinant number for det 1 */
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int filter_guess_H0_det2; /* H0block determinant number for det 2 */
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int zero_det; /* zero out any particular determinant? */
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int zero_det_Ia; /* absolute alpha string addr for zero det */
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int zero_det_Ib; /* absolute beta string addr for zero det */
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int zero_det_Iac; /* string list number for alpha of zero det */
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int zero_det_Ibc; /* string list number for beta of zero det */
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int zero_det_Iaridx; /* relative alpha string for zero det */
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int zero_det_Ibridx; /* relative beta string for zero det */
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int follow_vec_num; /* num components in user-specified vec to follow */
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double *follow_vec_coef;/* array of coefficients for vec to follow */
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int *follow_vec_Ia; /* array of absolute alpha strings for vector */
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int *follow_vec_Ib; /* array of absolute beta strings for vector */
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int *follow_vec_Iac; /* array of alpha string lists for vector */
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int *follow_vec_Ibc; /* array of beta string lists for vector */
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int *follow_vec_Iaridx; /* array of alpha relative idx for vector */
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int *follow_vec_Ibridx; /* array of beta relative idx for vector */
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int *ex_type; /* Determine nonstandard excitation types, such
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as CID, CIST, CIDTQ, etc. */
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int *average_states; /* which states to average in a SA calc */
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double *average_weights;/* the weights for each state in a SA calc */
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int average_num; /* length of the above two arrays */
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** beta) and determines the CI vector block number.
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unsigned long vectlen; /* total number of elements in the CI vector */
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BIGINT vectlen; /* total number of elements in the CI vector */
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int num_blocks; /* number of blocks in the CI vector */
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int Ia_code[CI_BLK_MAX]; /* gives the block's alpha string code */
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int Ib_code[CI_BLK_MAX]; /* gives the block's beta string code */
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int Ia_size[CI_BLK_MAX]; /* num of alp strings in the block */
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int Ib_size[CI_BLK_MAX]; /* num of bet strings in the block */
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unsigned long offset[CI_BLK_MAX]; /* offset for absolute numbering */
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BIGINT offset[CI_BLK_MAX]; /* offset for absolute numbering */
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int **decode; /* gives the block number for a given pair
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of alpha and beta codes */
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int num_alp_codes; /* number of alpha codes in decode matrix */
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src/bin/detci/structs.h
