NWChem/src/uccsdt/cuccsdtP.fh

#include "nwc_const.fh"
#include "cbassym.fh"
c
c     Internal common/parameters for UCCSDT
c
c     Alpha=1, Beta=2
c     Irreps numbered 0..7 so that ijsym=ieor(isym,jsym)
c
c     The generic information is filled in by uccsdt_init() 
c     and is cleaned up by uccsdt_tidy().
c
c     The triples blocking information is filled in by 
c     uccsdt_triples_{sub,super}_blocking() and cleaned up by
c     uccsdt_triples_sub_blocking_end().
c
      integer basis
      integer geom
      integer g_movecs(2)       ! GAs holding the MO vectors
      integer k_movecs(2)       ! MA offsets for the local MO vectors
      integer l_movecs(2)       ! MA handles for the local MO vectors
c
      integer nsh               ! Total no. of AO shells
      integer nbf               ! Total no. of AO basis functions
      integer nmo               ! Total no. of MOs (core + occupied + virtual)
      integer nact              ! Total no. of active MOS (occupied + virtual)
      integer nir               ! No. of irreducible representations
      integer nc(1:2)           ! No. of frozen orbitals (same for each spin)
      integer no(1:2)           ! No. of active occupied for each spin.
      integer nv(1:2)           ! Ditto for virtuals (no frozen virtuals)
c
c     Orbitals are numbered core+occupied+virtual sub-blocked by symmetry.
c
      integer nc_sym(0:7,1:2)   ! No. of core orbitals of each symmetry & spin
      integer no_sym(0:7,1:2)   ! Ditto for active occupied
      integer nv_sym(0:7,1:2)   ! Ditto for virtuals
c
      integer c_sym(1:2,0:7,1:2) ! First/last core orbital for given irrep/spin
      integer o_sym(1:2,0:7,1:2) ! Ditto for active occupied
      integer v_sym(1:2,0:7,1:2) ! Ditto for virtuals 
c
      integer map(nw_max_nbf_small,1:2) ! Map semi-canonical to sym. blocked
c
      double precision eps(nw_max_nbf_small,1:2) ! Eigenvalues for each spin
c
c     GA handles for hole/particle matrices
c
      integer g_part(2), g_hole(2)
c
c     Info about symmetry packed OSO pairs
c     Both for full SO range (v) and incomplete SO range (u)
c
      integer oso_v_len(0:7,2)
      integer oso_v_off(nw_max_nbf_small,0:7,2)
      integer oso_u_len(0:7,2)
      integer oso_u_off(nw_max_nbf_small,0:7,2)
c
c     Info about symmetry packed OV pairs
c
c     lenia = ov_len(symia,spini,spina)
c     dimension packed(lenia)
c     dimension unpacked(ilo:ihi,alo:ahi)
c     packed(1 + i-o_sym(1,symi,spini) + ov_off(a,symia,spini,spina)) 
c     .    = unpacked(i,a)
c
      integer ov_len(0:7,2,2)
      integer ov_len_cum(0:7,2,2)
      integer ov_off(nw_max_nbf_small+1,0:7,2,2)
c
c     t2(spini,spina,spinj,spinb,symjb) is a dense 2D array of dimension
c     (ov_len(symia,spini,spina),ov_len(symjb,spinj,spinb)) and begins
c     at file_t2_off(spini,spina,spinj,spinb,symjb)
c
      integer file_t1_off(2)
      integer file_t2_off(2,2,2,2,0:7)
      integer t1_len(2)
      integer t2_len(2,2)       ! t2_len(spini,spinj)
c
c     Super-blocking info for the triples
c
      integer asuper(2), bsuper(2), csuper(2) ! The current super block ranges
      integer asuper_spin, csuper_spin ! Spin of orbital blocks
c
c     Sub-blocking info for the triples
c     1=first orbital, 2=last orbital, 3=symmetry of all orbitals in sub-block
c
      integer nablock, ablock(1:3,nw_max_nbf_small)
      integer nbblock, bblock(1:3,nw_max_nbf_small)
      integer ncblock, cblock(1:3,nw_max_nbf_small)
      integer noblock(1:2), oblock(1:3,nw_max_nbf_small,1:2)
      integer oblock_max, vblock_max ! Maximum size of any occ/virt block
      integer e_block_max, m_block_max ! largest no. of virt/occ in any irrep
c
c     Invert the orbital index to get a sub-block index
c
      integer ablock_inv(nw_max_nbf_small)
      integer bblock_inv(nw_max_nbf_small)
      integer cblock_inv(nw_max_nbf_small)
      integer oblock_inv(nw_max_nbf_small,2)
c
c     Integral/amplitude lists for the triples
c     1 = length of pointer array = #block triplets/quartets
c     2 = MA index for pointer array
c     3 = MA handle
c     4 = length of actual global array
c     5 = GA handle for actual array
c     6,7,8,9 = dimensions of the pointer array
c     .   (note that 1st dimension is unity except for lists 11, 12, 13)
      integer listinfo(1:9,23)
      character*10 listname(23)
c
      logical ocheck            ! If true check the integral lists
c
      integer aoints_file       ! EAF file handle for AO integrals
      logical aoints_file_read, aoints_file_write
      double precision aoints_file_offset
c
      common /cuccsdt/ 
c
c     doubles
c
     $     eps, aoints_file_offset,
c
c     integers
c
     $     basis, geom, g_movecs, k_movecs, l_movecs,
     $     nsh, nbf, nmo, nact, nir, nc, no, nv, nc_sym, no_sym, nv_sym, 
     $     c_sym, o_sym, v_sym, map, ocheck, 
     $     aoints_file, aoints_file_read, aoints_file_write, 
     $     ov_len, ov_len_cum, ov_off, 
     $     file_t1_off, file_t2_off, t1_len, t2_len,
     $     g_part, g_hole,
c
     $     asuper, bsuper, csuper, 
     $     asuper_spin, csuper_spin,
     $     nablock, nbblock, ncblock, noblock,
     $     ablock, bblock, cblock, oblock,
     $     ablock_inv, bblock_inv, cblock_inv, oblock_inv,
     $     oblock_max, vblock_max, 
     $     e_block_max, m_block_max, 
     $     listinfo
c
c     characters
c
      common /ccuccsdt/ listname
c
c     This just temporary stuff for development
c
      integer k_t1a, l_t1a, k_t1b, l_t1b
      common /cuccsdtfudge/ 
     $ 	   k_t1a, l_t1a, k_t1b, l_t1b
c
c $Id$