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removed duplicates https://github.com/nwchemgit/nwchem/issues/823
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edoapra
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2 changed files with 0 additions and 472 deletions
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*
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* $Id$
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*
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c
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c Private fortran include file for the geometry routines
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c
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c Parameters
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c
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c max_geom = maximum no. of geometries
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c max_cent = maximum no. of centers in a geometry
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c max_geom_rtdb = maximum no. of geometries stored in the rtdb
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c nelments = no. of elements that info is stored about
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c
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c [The only thing that cannot be dynamically allocated are the
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c character variables for the tags ... I was lazy and just statically
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c dimensioned everything ... just drudge work to dynamically
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c allocate though if necessary ... which it hopefully will not be
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c ... since only geom.F (and maybe the basis routines) include
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c this header file only these need to be recompiled if the parameters
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c are changed]
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c
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c Members of /cgeometry/
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c
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c ngeom_rtdb = current no. of geometries on the rtdb
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c active(1:max_geom) = true if this geometry is open
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c ncenter(1:max_geom) = no. of centers in this geometry
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c coords(1:3,1:max_cent,1:max_geom) = cartesian coords of this geometry
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c charge(1:max_cent,1:max_geom) = charges associated with centers
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c geom_mass(1:max_cent,1:max_geom) = mass associated with centers
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c geom_invnucexp(1:max_cent,1:max_geom) = inverse of nuclear exponent
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c dipole ... not yet
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c quadrupole ... not yet
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c pseudopotential ... not yet
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c efield(1:3,1:max_geom) = external electric field applied to this system
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c oefield = true if efield is on
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c angstrom_to_au = scale factor between angstom and atomic units
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c include_bqbq(geom) = include bqbq interactions for this molecule
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c
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c--> symmetry information
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c
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c sym_sgpnames(1:230) = list of known space groups ... must match spgen
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c sym_mgpnames(1:46) = list of known molecular groups ... ditto
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c ncenter_unique(1:max_geom) = no. of symmetry unique centers
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c unique_cent(1:max_cent,1:max_geom) = list of symmetry unique centers
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c group_number(max_geom) = Tony magic group number
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c setting_number(max_geom) = Where the symmetry origin is
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c max_sym_ops = max. no. of operations in group
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c sym_ops(max_sym_op*3,4) = matrix representation of symmetry operators
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c molecules -> transformation of cartesians
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c periodic -> ask tony!
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c sym_op_inv(max_sym_op,max_geom) = index of inverse operation
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c sym_num_ops(max_geom) = order of group minus one
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c = no. of operations in the group
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c sym_center_map_handle(max_geom) = MA handle of integer array
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c sym_center_map(center,op)->op*center
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c sym_center_map_index(max_geom) = MA index of integer array
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c sym_center_map(center,op)->op*center
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c
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c group_name(max_geom) = symbolic name of the molecular group
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c
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c--> solid state specific information
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c
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c isystype(1:max_geom) = 0 (molecular), 1 (polymer), 2 (surface)
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c 3 (crystal)
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c lattice_vectors(1:3,1:max_geom) = lengths of unit cell axes (angstrom)
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c lattice_angles(1:3,1:max_geom) = angles between unit cell axes (angstrom)
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c
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c amatrix(1:3,1:3,1:max_geom) = matrix that transforms atomic fractional
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c coords. to a Cartesian system in bohr. This matrix
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c is the unit matrix for molecular systems.
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c
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c bmatrix(1:3,1:3,1:max_geom) = matrix that transforms reciprocal lattice vectors
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c to a Cartesian system (a.u.). This matrix
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c is the unit matrix for molecular systems.
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c
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c amatrix_inv(1:3,1:3,1:max_geom) = used to transform from atomic Cartesian
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c coords. to fractional coordinates & can be used
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c to resolve the scalar lattice vectors into their
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c Cartesian components. This matrix is the unit
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c matrix for molecular systems.
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c
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c volume_direct(1:max_geom) = direct space unit cell volume units = Ang^3
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c metric_matrix(1:3,1:3,1:max_geom) = metric matrix for Bravais lattice
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c recip_lat_vectors(1:3,1:max_geom) = reciprocal lattice vectors (angstroms)
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c recip_lat_angles(1:3,1:max_geom) = reciprocal lattice angles (degrees)
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c
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c operiodic = obsolete
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c latvec(1:3,1:3,1:max_geom) = obsolete
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c
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c erep(1:max_geom) = interaction energy of centers with each other
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c and external fields. At its simplest this is
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c just the nuclear repulsion energy
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c ndipole(1:3,1:max_geom) = nuclear dipole moment
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c
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c Members of /ccgeometry/
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c
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c names(1:max_geom) = names of open geometries
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c trans(1:max_geom) = translations of names of open geoms
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c names_rtdb(1:max_geom_rtdb) = names of geometries in the rtdb
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c tag(1:max_cent,1:max_geom) = tags associated with centers
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c zmt_source(1:max_geom) = source of zmatrix (user or autoz)
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c lenn(1:max_geom) = length of names(geom) minus trailing blanks
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c lent(1:max_geom) = length of trans(geom) ...
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c lenr(1:max_geom_rtdb) = length of names_rtdb(geom) ...
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c symbols(1:nelements) = symbols for elements
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c elements(1:nelements) = names of elements
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c
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integer max_geom, max_cent, max_geom_rtdb, nelements,
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$ max_sym_ops
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integer max_izmat, max_nzvar, max_zcoord
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c
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parameter (max_sym_ops = 192)
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parameter (max_geom = nw_max_geoms)
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parameter (max_geom_rtdb = 100)
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parameter (nelements = 109)
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parameter (max_cent = nw_max_atom)
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parameter (max_nzvar = 6*max_cent)
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parameter (max_izmat = 4*max_nzvar)
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parameter (max_zcoord = 16) ! For augmenting autoz
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c
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logical active, operiodic, oefield, include_bqbq, oecpcent,
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$ zmt_ijbond_frz, zmt_ijkang_frz, zmt_ijklto_frz,
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$ zmt_ijklop_frz, zmt_ijklnb_frz
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integer ngeom_rtdb, ncenter, lenn, lent, lenr, group_number,
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$ ncenter_unique, isystype, setting_number, unique_cent,
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$ sym_op_inv, sym_num_ops, sym_center_map_handle,
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$ sym_center_map_index,
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$ zmt_izmat,zmt_nizmat,
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$ zmt_izfrz,zmt_nzfrz, zmt_nzvar, zmt_maxtor,
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$ zmt_ijbond, zmt_ijkang, zmt_ijklto, zmt_ijklop, zmt_ijklnb
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double precision coords, charge, efield, latvec, ndipole, erep,
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$ lattice_vectors, lattice_angles, amatrix, amatrix_inv,
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$ volume_direct, metric_matrix, recip_lat_vectors,
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$ recip_lat_angles, sym_ops, angstrom_to_au, geom_invnucexp,
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$ geom_mass,bmatrix, velocities, zmt_varsign, zmt_cvr_scaling,
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$ zmt_ijbond_val, zmt_ijkang_val, zmt_ijklto_val,
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$ zmt_ijklop_val, zmt_ijklnb_val, zmt_izfrz_val
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common/cgeometry/
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* doubles
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$ coords(3,max_cent,max_geom),
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$ velocities(3,max_cent,max_geom),
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$ charge(max_cent,max_geom),
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$ geom_mass(max_cent,max_geom),
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$ geom_invnucexp(max_cent,max_geom),
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$ efield(3, max_geom),
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$ latvec(3,3, max_geom), ! Obsolete ?
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$ erep(max_geom),
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$ ndipole(3,max_geom),
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$ lattice_vectors(1:3,1:max_geom),
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$ lattice_angles(1:3,1:max_geom),
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$ recip_lat_vectors(1:3,1:max_geom),
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$ recip_lat_angles(1:3,1:max_geom),
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$ amatrix(3,3,max_geom),
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$ bmatrix(3,3,max_geom),
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$ amatrix_inv(3,3,max_geom),
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$ sym_ops(max_sym_ops*3,4,max_geom),
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$ metric_matrix(3,3,max_geom),
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$ volume_direct(max_geom),
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$ angstrom_to_au,
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$ zmt_varsign(max_nzvar,max_geom),
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$ zmt_cvr_scaling(max_geom),
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$ zmt_ijbond_val(max_zcoord,max_geom),
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$ zmt_ijkang_val(max_zcoord,max_geom),
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$ zmt_ijklto_val(max_zcoord,max_geom),
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$ zmt_ijklop_val(max_zcoord,max_geom),
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$ zmt_ijklnb_val(max_zcoord,max_geom),
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$ zmt_izfrz_val(max_nzvar,max_geom),
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* integers & logicals
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$ ncenter(max_geom),
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$ active(max_geom),
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$ lenn(max_geom),
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$ lent(max_geom),
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$ lenr(max_geom_rtdb),
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$ operiodic(max_geom), ! Obsolete ?
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$ oefield(max_geom),
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$ isystype(1:max_geom),
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$ ncenter_unique(1:max_geom),
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$ unique_cent(1:max_cent,1:max_geom),
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$ group_number(max_geom),
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$ setting_number(max_geom),
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$ sym_op_inv(max_sym_ops,max_geom),
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$ sym_num_ops(max_geom),
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$ sym_center_map_handle(max_geom),
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$ sym_center_map_index(max_geom),
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$ include_bqbq(max_geom),
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$ oecpcent(max_cent,max_geom),
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$ ngeom_rtdb,
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$ zmt_nizmat(max_geom),
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$ zmt_nzfrz(max_geom),
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$ zmt_nzvar(max_geom),
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$ zmt_maxtor(max_geom),
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$ zmt_izmat(max_izmat,max_geom),
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$ zmt_izfrz(max_nzvar,max_geom),
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$ zmt_ijbond(2,max_zcoord,max_geom),
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$ zmt_ijkang(3,max_zcoord,max_geom),
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$ zmt_ijklto(4,max_zcoord,max_geom),
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$ zmt_ijklop(4,max_zcoord,max_geom),
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$ zmt_ijklnb(4,max_zcoord,max_geom),
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$ zmt_ijbond_frz(max_zcoord,max_geom),
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$ zmt_ijkang_frz(max_zcoord,max_geom),
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$ zmt_ijklto_frz(max_zcoord,max_geom),
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$ zmt_ijklop_frz(max_zcoord,max_geom),
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$ zmt_ijklnb_frz(max_zcoord,max_geom)
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c
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character*256 names, names_rtdb, trans
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character*16 tags
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character*10 group_name
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character*10 user_units
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character*10 sym_spgnames,sym_molgnames
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character*8 zmt_varname, zmt_source,
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$ zmt_ijbond_nam, zmt_ijkang_nam, zmt_ijklto_nam,
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$ zmt_ijklop_nam, zmt_ijklnb_nam
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common/ccgeometry/
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$ names(1:max_geom),
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$ trans(1:max_geom),
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$ names_rtdb(1:max_geom_rtdb),
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$ tags(max_cent, max_geom),
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$ group_name(max_geom),
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$ user_units(max_geom),
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$ sym_spgnames(230),
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$ sym_molgnames(46),
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$ zmt_varname(max_izmat,max_geom),
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$ zmt_source(max_geom),
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$ zmt_ijbond_nam(max_zcoord,max_geom),
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$ zmt_ijkang_nam(max_zcoord,max_geom),
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$ zmt_ijklto_nam(max_zcoord,max_geom),
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$ zmt_ijklop_nam(max_zcoord,max_geom),
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$ zmt_ijklnb_nam(max_zcoord,max_geom)
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c
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@ -1,236 +0,0 @@
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*
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* $Id$
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*
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c
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c Private fortran include file for the geometry routines
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c
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c Parameters
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c
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c max_geom = maximum no. of geometries
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c max_cent = maximum no. of centers in a geometry
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c max_geom_rtdb = maximum no. of geometries stored in the rtdb
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c nelments = no. of elements that info is stored about
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c
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c [The only thing that cannot be dynamically allocated are the
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c character variables for the tags ... I was lazy and just statically
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c dimensioned everything ... just drudge work to dynamically
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c allocate though if necessary ... which it hopefully will not be
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c ... since only geom.F (and maybe the basis routines) include
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c this header file only these need to be recompiled if the parameters
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c are changed]
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c
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c Members of /cgeometry/
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c
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c ngeom_rtdb = current no. of geometries on the rtdb
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c active(1:max_geom) = true if this geometry is open
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c ncenter(1:max_geom) = no. of centers in this geometry
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c coords(1:3,1:max_cent,1:max_geom) = cartesian coords of this geometry
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c charge(1:max_cent,1:max_geom) = charges associated with centers
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c geom_mass(1:max_cent,1:max_geom) = mass associated with centers
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c geom_invnucexp(1:max_cent,1:max_geom) = inverse of nuclear exponent
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c dipole ... not yet
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c quadrupole ... not yet
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c pseudopotential ... not yet
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c efield(1:3,1:max_geom) = external electric field applied to this system
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c oefield = true if efield is on
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c angstrom_to_au = scale factor between angstom and atomic units
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c include_bqbq(geom) = include bqbq interactions for this molecule
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c
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c--> symmetry information
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c
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c sym_sgpnames(1:230) = list of known space groups ... must match spgen
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c sym_mgpnames(1:46) = list of known molecular groups ... ditto
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c ncenter_unique(1:max_geom) = no. of symmetry unique centers
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c unique_cent(1:max_cent,1:max_geom) = list of symmetry unique centers
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c group_number(max_geom) = Tony magic group number
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c setting_number(max_geom) = Where the symmetry origin is
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c max_sym_ops = max. no. of operations in group
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c sym_ops(max_sym_op*3,4) = matrix representation of symmetry operators
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c molecules -> transformation of cartesians
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c periodic -> ask tony!
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c sym_op_inv(max_sym_op,max_geom) = index of inverse operation
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c sym_num_ops(max_geom) = order of group minus one
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c = no. of operations in the group
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c sym_center_map_handle(max_geom) = MA handle of integer array
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c sym_center_map(center,op)->op*center
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c sym_center_map_index(max_geom) = MA index of integer array
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c sym_center_map(center,op)->op*center
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c
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c group_name(max_geom) = symbolic name of the molecular group
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c
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c--> solid state specific information
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c
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c isystype(1:max_geom) = 0 (molecular), 1 (polymer), 2 (surface)
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c 3 (crystal)
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c lattice_vectors(1:3,1:max_geom) = lengths of unit cell axes (angstrom)
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c lattice_angles(1:3,1:max_geom) = angles between unit cell axes (angstrom)
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c
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c amatrix(1:3,1:3,1:max_geom) = matrix that transforms atomic fractional
|
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c coords. to a Cartesian system in bohr. This matrix
|
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c is the unit matrix for molecular systems.
|
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c
|
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c bmatrix(1:3,1:3,1:max_geom) = matrix that transforms reciprocal lattice vectors
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c to a Cartesian system (a.u.). This matrix
|
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c is the unit matrix for molecular systems.
|
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c
|
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c amatrix_inv(1:3,1:3,1:max_geom) = used to transform from atomic Cartesian
|
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c coords. to fractional coordinates & can be used
|
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c to resolve the scalar lattice vectors into their
|
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c Cartesian components. This matrix is the unit
|
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c matrix for molecular systems.
|
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c
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c volume_direct(1:max_geom) = direct space unit cell volume units = Ang^3
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c metric_matrix(1:3,1:3,1:max_geom) = metric matrix for Bravais lattice
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c recip_lat_vectors(1:3,1:max_geom) = reciprocal lattice vectors (angstroms)
|
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c recip_lat_angles(1:3,1:max_geom) = reciprocal lattice angles (degrees)
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c
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c operiodic = obsolete
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c latvec(1:3,1:3,1:max_geom) = obsolete
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c
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c erep(1:max_geom) = interaction energy of centers with each other
|
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c and external fields. At its simplest this is
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c just the nuclear repulsion energy
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c ndipole(1:3,1:max_geom) = nuclear dipole moment
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c
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c Members of /ccgeometry/
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c
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c names(1:max_geom) = names of open geometries
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c trans(1:max_geom) = translations of names of open geoms
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c names_rtdb(1:max_geom_rtdb) = names of geometries in the rtdb
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c tag(1:max_cent,1:max_geom) = tags associated with centers
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c zmt_source(1:max_geom) = source of zmatrix (user or autoz)
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||||
c lenn(1:max_geom) = length of names(geom) minus trailing blanks
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c lent(1:max_geom) = length of trans(geom) ...
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c lenr(1:max_geom_rtdb) = length of names_rtdb(geom) ...
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c symbols(1:nelements) = symbols for elements
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c elements(1:nelements) = names of elements
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c
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integer max_geom, max_cent, max_geom_rtdb, nelements,
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$ max_sym_ops
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integer max_izmat, max_nzvar, max_zcoord
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c
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parameter (max_sym_ops = 192)
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parameter (max_geom = nw_max_geoms)
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parameter (max_geom_rtdb = 100)
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parameter (nelements = 109)
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parameter (max_cent = nw_max_atom)
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parameter (max_nzvar = 6*max_cent)
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parameter (max_izmat = 4*max_nzvar)
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parameter (max_zcoord = 16) ! For augmenting autoz
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c
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logical active, operiodic, oefield, include_bqbq, oecpcent,
|
||||
$ zmt_ijbond_frz, zmt_ijkang_frz, zmt_ijklto_frz,
|
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$ zmt_ijklop_frz, zmt_ijklnb_frz
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||||
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integer ngeom_rtdb, ncenter, lenn, lent, lenr, group_number,
|
||||
$ ncenter_unique, isystype, setting_number, unique_cent,
|
||||
$ sym_op_inv, sym_num_ops, sym_center_map_handle,
|
||||
$ sym_center_map_index,
|
||||
$ zmt_izmat,zmt_nizmat,
|
||||
$ zmt_izfrz,zmt_nzfrz, zmt_nzvar, zmt_maxtor,
|
||||
$ zmt_ijbond, zmt_ijkang, zmt_ijklto, zmt_ijklop, zmt_ijklnb
|
||||
|
||||
double precision coords, charge, efield, latvec, ndipole, erep,
|
||||
$ lattice_vectors, lattice_angles, amatrix, amatrix_inv,
|
||||
$ volume_direct, metric_matrix, recip_lat_vectors,
|
||||
$ recip_lat_angles, sym_ops, angstrom_to_au, geom_invnucexp,
|
||||
$ geom_mass,bmatrix, velocities, zmt_varsign, zmt_cvr_scaling,
|
||||
$ zmt_ijbond_val, zmt_ijkang_val, zmt_ijklto_val,
|
||||
$ zmt_ijklop_val, zmt_ijklnb_val, zmt_izfrz_val
|
||||
|
||||
common/cgeometry/
|
||||
* doubles
|
||||
$ coords(3,max_cent,max_geom),
|
||||
$ velocities(3,max_cent,max_geom),
|
||||
$ charge(max_cent,max_geom),
|
||||
$ geom_mass(max_cent,max_geom),
|
||||
$ geom_invnucexp(max_cent,max_geom),
|
||||
$ efield(3, max_geom),
|
||||
$ latvec(3,3, max_geom), ! Obsolete ?
|
||||
$ erep(max_geom),
|
||||
$ ndipole(3,max_geom),
|
||||
$ lattice_vectors(1:3,1:max_geom),
|
||||
$ lattice_angles(1:3,1:max_geom),
|
||||
$ recip_lat_vectors(1:3,1:max_geom),
|
||||
$ recip_lat_angles(1:3,1:max_geom),
|
||||
$ amatrix(3,3,max_geom),
|
||||
$ bmatrix(3,3,max_geom),
|
||||
$ amatrix_inv(3,3,max_geom),
|
||||
$ sym_ops(max_sym_ops*3,4,max_geom),
|
||||
$ metric_matrix(3,3,max_geom),
|
||||
$ volume_direct(max_geom),
|
||||
$ angstrom_to_au,
|
||||
$ zmt_varsign(max_nzvar,max_geom),
|
||||
$ zmt_cvr_scaling(max_geom),
|
||||
$ zmt_ijbond_val(max_zcoord,max_geom),
|
||||
$ zmt_ijkang_val(max_zcoord,max_geom),
|
||||
$ zmt_ijklto_val(max_zcoord,max_geom),
|
||||
$ zmt_ijklop_val(max_zcoord,max_geom),
|
||||
$ zmt_ijklnb_val(max_zcoord,max_geom),
|
||||
$ zmt_izfrz_val(max_nzvar,max_geom),
|
||||
* integers & logicals
|
||||
$ ncenter(max_geom),
|
||||
$ active(max_geom),
|
||||
$ lenn(max_geom),
|
||||
$ lent(max_geom),
|
||||
$ lenr(max_geom_rtdb),
|
||||
$ operiodic(max_geom), ! Obsolete ?
|
||||
$ oefield(max_geom),
|
||||
$ isystype(1:max_geom),
|
||||
$ ncenter_unique(1:max_geom),
|
||||
$ unique_cent(1:max_cent,1:max_geom),
|
||||
$ group_number(max_geom),
|
||||
$ setting_number(max_geom),
|
||||
$ sym_op_inv(max_sym_ops,max_geom),
|
||||
$ sym_num_ops(max_geom),
|
||||
$ sym_center_map_handle(max_geom),
|
||||
$ sym_center_map_index(max_geom),
|
||||
$ include_bqbq(max_geom),
|
||||
$ oecpcent(max_cent,max_geom),
|
||||
$ ngeom_rtdb,
|
||||
$ zmt_nizmat(max_geom),
|
||||
$ zmt_nzfrz(max_geom),
|
||||
$ zmt_nzvar(max_geom),
|
||||
$ zmt_maxtor(max_geom),
|
||||
$ zmt_izmat(max_izmat,max_geom),
|
||||
$ zmt_izfrz(max_nzvar,max_geom),
|
||||
$ zmt_ijbond(2,max_zcoord,max_geom),
|
||||
$ zmt_ijkang(3,max_zcoord,max_geom),
|
||||
$ zmt_ijklto(4,max_zcoord,max_geom),
|
||||
$ zmt_ijklop(4,max_zcoord,max_geom),
|
||||
$ zmt_ijklnb(4,max_zcoord,max_geom),
|
||||
$ zmt_ijbond_frz(max_zcoord,max_geom),
|
||||
$ zmt_ijkang_frz(max_zcoord,max_geom),
|
||||
$ zmt_ijklto_frz(max_zcoord,max_geom),
|
||||
$ zmt_ijklop_frz(max_zcoord,max_geom),
|
||||
$ zmt_ijklnb_frz(max_zcoord,max_geom)
|
||||
c
|
||||
character*256 names, names_rtdb, trans
|
||||
character*16 tags
|
||||
character*10 group_name
|
||||
character*10 user_units
|
||||
character*10 sym_spgnames,sym_molgnames
|
||||
character*8 zmt_varname, zmt_source,
|
||||
$ zmt_ijbond_nam, zmt_ijkang_nam, zmt_ijklto_nam,
|
||||
$ zmt_ijklop_nam, zmt_ijklnb_nam
|
||||
|
||||
common/ccgeometry/
|
||||
$ names(1:max_geom),
|
||||
$ trans(1:max_geom),
|
||||
$ names_rtdb(1:max_geom_rtdb),
|
||||
$ tags(max_cent, max_geom),
|
||||
$ group_name(max_geom),
|
||||
$ user_units(max_geom),
|
||||
$ sym_spgnames(230),
|
||||
$ sym_molgnames(46),
|
||||
$ zmt_varname(max_izmat,max_geom),
|
||||
$ zmt_source(max_geom),
|
||||
$ zmt_ijbond_nam(max_zcoord,max_geom),
|
||||
$ zmt_ijkang_nam(max_zcoord,max_geom),
|
||||
$ zmt_ijklto_nam(max_zcoord,max_geom),
|
||||
$ zmt_ijklop_nam(max_zcoord,max_geom),
|
||||
$ zmt_ijklnb_nam(max_zcoord,max_geom)
|
||||
c
|
||||
|
||||
|
||||
Loading…
Add table
Add a link
Reference in a new issue