COMMON BB, D, C
This common is used to pass parameters between
the routines that calculate the coupling constant averaged exchange
correlation hole. These routines are used only for the implementation
of the weighted density approximation, which is not supported in the
current version of DoD Planewave.
Used in:
common/alhold/al(3,nxyzd),ind(3,nxyzd)
Used in:
common/atden/dvrq(meshqd,ntypd),dcrq(meshqd,ntypd)
This common stores the atomic core charge density (DCRQ) and atomic valence charge density (DVRQ) of each atomic species, defined on the reciprocal space grid.
Used in:
common/atoms/z(ntypd)
ATOMS stores the atomic numbers of the inequivalent atoms in real*8 variable z.
Used in:
common/corec/cdc(nxyzd),docore
Stores information about the pseudo core charge density, used to calculate the non-linear exchange correlation correction when desired.
CDC: contains the core charge density (or overlapping atomic charge density)
DOCORE: flag that indicates if core charge correction is done
Used in:
COMMON /EXCORR/ EXFAC,ICORR,IGRAD
Used in:
COMMON/FFTSPC/SPC(NA1)
SPC is the storage space used by the ESSL Fourier transform subroutines.
Used in:
COMMON/GAS/FK,SK,G,EC,ECRS,ECZET
Used in:
common/id/ident
IDENT: user input string that describes the calculation
Used in:
common/indhld/indx(2*nbd+1)
INDX: Mapping array used to put data into upper packed format. For upper triangular packing, the i'th element of INDX is the first element of the i'th column of the packed array.
Used in:
common/kmesh/qk(3,nkptd),wghtk(nkptd),nk
Stores the information associated with the special k-points that sample the irreducible Brillouin zone.
QK: The components of the k-points in units of reciprocal lattice vectors
WGHTK: The weighting factor associated with each k-point
NK: The number of inequivalent k-pointsUsed in:
common/lattic/avec(3,3),bvec(3,3),bij(3,3),pos(3,natd),wsvol,nat
Stores information about the cell.
AVEC: The lattice vectors of the cell
BVEC: The reciprocal lattice vectors of the cell
BIJ: The reciprocal space metric of the cell
POS: The positions of the atoms in units of lattice vectors
WSVOL: The volume of the cell
NAT: The number of atoms in the cell
Used in:
common/mpiid/rank,size,status(MPI_STATUS_SIZE),
* idatom(natd)
Stores information about the processors as defined by MPI, and a mapping array.
rank,size,status: integer variables used by the MPI interface.
RANK: MPI processor ID (in range 0 to SIZE - 1)
SIZE: Number of processors available to job
STATUS: Array used to return status condition of an MPI call
IDATOM: Array used to define a mapping from atoms to processors
Used in:
bands.f (BANDS), charge.f (CHARGE), charge_h.f (CHARGE), eiggo.f (EIGGO), eiggo_h.f (EIGGO), eign_h.f (EIGN), eign_lap.f (EIGN), eign_scalapack.f (EIGN), eign_scalapack_h.f (EIGN), ges.f (GES), ges_h.f (HGES), initvc.f (INITVC), initvc_h.f (INITVC), pmesh_97.f (PMESH), pwprog.f (PWPROG), pwprog_h.f (PWPROG), second.f (SECOND, STPME), vgen.f (VGEN)
common/pot/potr(nxyzd,jspnd,nwd),avpot(jspnd),avps
Used in:
COMMON/PRESS/PRESUR
Used in:
common/proj/trp(npnld,nproj,natd),trpe(nproj,natd),npj(natd)
This common holds the real space projector form of the pseudopotentials. These are constructed in subroutine PMESH, and used in the eigenvalue drivers and construction of the non-local contribution to the atomic forces.
Usage:
TRP: Array containing the projector values indexed by points within the atomic sphere, the projector, and the atom sequence number.
TRPE: Array containing the eigenvalues associated with the projectors in TRP indexed by the projector and atom sequence number.
NPJ: Array of number of projectors for each atom.
Used in:
common/psatom/rc(natd),rcnl(natd),itype(natd),lmax(natd),
* lloc(natd),ntype
Contains information about the pseudopotential for each atom.
RC:
RCNL:
ITYPE: representative inequivalent atom for each atom
LMAX: maximum angular momentum pseudopotential projection of each atom
LLOC: the angular momentum value of the local pseudopotential projection of each atom
NTYPE: number of inequivalent atoms
Used in:
common/psint1/psloc(meshqd,ntypd),psnloc(meshrd,0:lmaxd,ntypd),
* dcr(meshrd,ntypd),dvr(meshrd,ntypd),
* vql0(ntypd),dx(ntypd),rnot(ntypd),delq(ntypd),jri(ntypd),
* nql(ntypd),izv(ntypd)
Contains information about the atomic pseudopotentials. Values are read in by subroutine RDPPOT.
PSLOC: local pseudopotential on reciprocal space grid for each atomic species
PSNLOC: nonlocal pseudopotential on real space grid for each angular momentum of each atomic species
DCR: the atomic core charge density of each atomic species, defined on the real space logarithmic grid (not used).
DVR: the atomic valence charge density of each atomic species, defined on the real space logarithmic grid.
VQL0: The value of the pseudopotential at G=0 for each atomic species
DX: The logarithmic spacing of the real space grid points for each atomic pseudopotential
RNOT: Smallest non-zero real space radial value for each atomic
pseudopotential. Used to compute the spacing of the real space grid
points in the interpolation process. A logarithmic grid is used, so that
starting from index 0 (at RNOT):
R(I) = RNOT * EXP(I*DX)
DELQ: The spacing of the reciprocal space grid points for each atomic pseudopotential
JRI: The number of values for each of the local atomic pseudopotentials
NQL: The number of values for each of the nonlocal atomic pseudopotentials
IZV: The valence charge of each atomic species
Used in:
COMMON /RLASO / RLA,SOCOR,VRLA
Used in:
common/runparm/gmax,ekm,emax,hfield,tkb,zfill,amix,lattic,
* jspins,init,m1,m2,m3,icorr,style,newk,lwda,mx1,mx2,mx3,
* niter,ndiag,imix
GMAX: maximum G-vector magnitude
EKM: maximum plane wave kinetic energy
EMAX: maximum electronic band energy
HFIELD: applied magnetic field strength
TKB: Fermi temperature
ZFILL: total electron charge
AMIX
LATTIC: index for Bravais lattice type
JSPINS: number of electron spins (1 for unpolarized, 2 for spin-polarized)
INIT: flag indicating that the wave functions should be initialized
M1, M2, M3: dimensions of the Fourier transform grid for the charge density
ICORR: index for the type of electron exchange-correlation
STYLE: flag (unused in this implementation)
NEWK: flag (unused in this implementation)
LWDA: flag (unused in this implementation)
MX1, MX2, MX3: dimensions of the Fourier transform grid for the nonlocal projection operators
NITER: number of self-consistent iterations
NDIAG: number of subspace diagonalizations for wave function update
IMIX
Used in:
common/savgft/gqa(0:nqpt-1,ndend),grqa(0:nqpt-1,ndend),
* dga(0:nqpt-1,ndend),dgar(0:nqpt-1,ndend),rv(ndend),delq
Used in:
common /spc/ ...
Used as scratch space for large arrays needed only in specific subroutines.
Used in:
common /spc1/ ...
Used as scratch space for large arrays needed only in specific subroutines.
Used in:
common /spc2/ ...
Used as scratch space for large arrays needed only in specific subroutines.
Used in:
common /spcmpg/ vpsloc
VPSLOC is the sum of the local potential times the structure factor of all the atomic species. It is initialized in SVLOC.
Used in:
common/stars/ig(3,npwd),mapg2(npwd),phase(npwd),gmag(n3d),
* istar(npwd),mstar(n3d),npw,nstar
Contains information about the G-vectors and stars of G-vectors. Generated in subroutine PSET.
IG: components of G-vectors in units of reciprocal lattice vectors
MAPG2: mapping of G-vector onto the Fourier transform grid
PHASE: phase factor due to G-vector and nonprimitive translation vectors of nonsymmorphic symmetry operations
GMAG: magnitude of G-vectors in each star
ISTAR: mapping of ordered G-vectors and their stars
MSTAR: number of G-vectors in each star
NPW: number of G-vectors
NSTAR: number of stars
Used in:
common/sym2/rspdir(3,3,nopd)
RSPDIR contains the rotation matrices of the symmetry operations in lattice units.
Used in:
common/symmet/rspc(3,3,nopd),rspct(3,3,nopd),tnpspc(3,nopd),nop
Contains arrays associated with the symmetry operations of the cell.
RSPC: rotation matrices associated with the symmetry operations
RSPCT contains the rotation matrices of the symmetry operations in reciprocal lattice units.
TNPSPC: nonprimitive translation vectors associated with the symmetry operations
NOP: number of symmetry operations
Used in:
COMMON/TOTALE/TOTAL
Used in:
common/trans/loc2(npnld,natd),
* ip1(npnld,natd),ip2(npnld,natd),ip3(npnld,natd),npt(natd)
Contains mapping information between the points inside the atom and the lattice points on the wave function and nonlocal projection operator Fourier transform grids. This mapping is used in calculations involving the nonlocal projection operators.
LOC2: maps each of the points in the atomic sphere of each species on the wave function Fourier transform grid
IP1, IP2, IP3: components of the points in the atomic sphere of each species on the nonlocal projector Fourier transform grid.
NPT: number of points inside the atomic sphere of each species
Used in:
common/window/nfill(nwd),nw
Used in:
Last Modified: October 20, 1997