POLYMER PROGRAM
© So Hirata et
al. (
There is no explicit or implicit
warranty whatsoever for its function or the correctness of the results
(1) How to compile the code
tar
–zxvf polymer_august2005.tgz
cd
polymer/release
cd
blas
vi
Makefile modify Makefile
(use an appropriate Fortran
90 compiler on your machine)
make
cd
../lapack
vi
Makefile
make
cd
../linpack
vi
Makefile
make
cd
..
vi
Makefile
make
(2) How to run the code
cd
..
mkdir
scratch
cp
basisset/* scratch
cp
release/polymer scratch
cp
data/inputfile scratch
cd
scratch
polymer
< inputfile
(3) Input syntax
(3.a) The input keywords are
case-sensitive. Please use CAPITAL LETTERS throughout except for the filenames.
(3.b) A keyword is followed by
the option in the next line. No space should preceed the keyword or
option, and no space line should be there between the keyword and option.
(3.c) See pread.f90: finding
out the keywords and their usage and also adding a new one will be
straightforward.
(3.d) The following are the
list of keywords and the options:
Keyword: THEORY
Option: HF, SNULL,
BNULL, SVWN, BLYP, SLYP, BVWN, B3LYP, MP2FC, MP2FULL
Keyword: GEOMETRY
Option:
Atom1
X-coordimate Y-coordinate Z-coordinate
Atom2 X-coordimate Y-coordinate Z-coordinate
..........
Atomn X-coordimate Y-coordinate Z-coordinate
X 0.0 0.0 0.0
Comment: the last line
starting from "X" is the closing line. The units are either in
Bohr or in Angstrom depending on the Keyword UNITS.
Keyword: JOBNAME
Option: a checkpoint filename with less than or equal to 30 characters
Keyword: BASISSET
Option: a basisset filename such as sto3g, 321g, 631g, 631gd, 631gdp,
631++gdp
Keyword: PERIOD
Option: translational period in units of Bohr or Angstrom depending on the
Keyword UNITS
Keyword: CHARGE
Option: the charge of a molecule
Comment: this must be zero for infinite chain calculations
Keyword: KPOINTS
Option: the number of evenly-spaced wavevector sampling points in the first
Brillouin zone
Comment: if 0 (zero) is specified, the program carry out a molecular orbital
calculation
Keyword: JOBTYPE
Option: 0: single-point energy calculation; 1:
analytical energy gradient calculation; 2: geometry optimization
Keyword: UNITS
Option: BOHR or ANGSTROM for the input Cartesian coordinate and
translational period
Comment: the output is normally given in Bohr unless otherwise stated no matter
what you specify here
Keyword: PRINT
Option: 1:
normal; 2: debug;
3: full dump
Keyword: CUTOFF1
Option: the number of neighbors included in the overlap-type lattice summations
Comment:
Keyword: CUTOFF2
Option: the number of neighbors included in the Coulomb-type lattice summations
Comment:
Keyword: CUTOFF3
Option: the number of neighbors included in the RI lattice summations
Keyword: INTTOL
Option: the threshold in the two-electron integral evaluation
Comment: 1.0D-10
is recommended
Keyword: SCFCYCLES
Option: the maximum number of SCF iterations
Keyword: SCFCONV
Option: the convergence threshold of the SCF iteration
Comment: 1.0D-8 is
recommended
Keyword: SCFRELAX
Option: the relaxation parameter for the density matrix update in the SCF
iteration
Keyword: DIIS
Option: the number of SCF cycles in which one DIIS extrapolation is applied
Keyword: AUXILIARY
Option: an auxiliary basisset filename for RI approximation or for optimized
effective potential expansion
Keyword: MULTIPOLE
Option: 0:
multipole expansion is turned off; 1: dipole-dipole, quadrupole-charge interaction is added through
infinite radii
Comment: useless if the unit cell does not have a permanent dipole
Keyword: HFEXCHANGE
Option: the mixing ratio of the HF exchange
Comment: overriden by the Keyword THEORY
Keyword: SLATER
Option: the mixing ratio of the Slater exchange functional
Comment: overriden by the Keyword THEORY
Keyword: BECKE88
Option: the mixing ratio of the Becke88 exchange functional
Comment: overriden by the Keyword THEORY
Keyword: VWN
Option: the mixing ratio of the Vosko-Wilk-Nusair (parameterizaion 5)
correlation functional
Comment: overriden by the Keyword THEORY
Keyword: LYP
Option: the mixing ratio of the Lee-Yang-Parr correlation functional
Comment: overriden by the Keyword THEORY
Keyword: MP2
Option: the mixing ratio of the MBPT2/MP2 correlation energy
Comment: the two-electron integrals must be calculated by non-direct algorithm,
see the Keyword DIRECT
Keyword: VAPPROX
Option: .TRUE. :
RI decomposition of two-electron integrals within V approximation of Vahtras et al.; .FALSE. : no RI
Keyword: SAPPROX
Option: .TRUE. :
RI decomposition of two-electron integrals within S approximation of Vahtras et al.; .FALSE. : no RI
Keyword: RI_SCF
Option: .TRUE. :
RI for SCF; .FALSE. :
no RI
Keyword: RI_MP2
Option: .TRUE. :
RI for MP2; .FALSE. :
no RI
Keyword: DIRECT
Option: .TRUE. :
the direct SCF; .FALSE. :
the two-electron integrals are stored on disk
Keyword: MAXDISK
Option: available disk space in MB
Keyword: MAXMEMORY
Option: available memory in MB
Keyword: FROZENCORE
Option: the number of core occupied orbitals excluded in correlation and
CIS/RPA calculations; -1 : 1s
core orbitals are excluded
Keyword: FROZENVIRT
Option: the number of core virtual orbitals excluded in correlation and CIS/RPA
calculations
Keyword: DYSON
Option: .TRUE. :
Dyson(2) quasiparticle energy calculations; .FALSE. : MBPT(2) quasiparticle energy
calculations
Keyword: CIS_ROOTS
Option: 0: no CIS calculation will be performed; >0:
the number of CIS roots requested
Keyword: RPA_ROOTS
Option: 0: no RPA calculation will be performed; >0:
the number of RPA roots requested
Keyword: DAVIDSON
Option: the convergence criterion for Davidson's method for large CI. 1.0D-5 or
1.0D-6 are recommended
Keyword: SINGLET
Option: .TRUE. : singlet roots are sought in CIS and
RPA; .FALSE. : singlet roots are not sought in CIS and RPA
Keyword: TRIPLET
Option: .TRUE. : triplet roots are sought in CIS and
RPA; .FALSE. : triplet roots are not sought in CIS and RPA
Keyword: GDIIS
Option: the number of gradient calculation cycles in which one GDIIS
extrapolation is applied in geometry optimization
Keyword: OPTCONV
Option: the convergence criterion for residual forces in geometry
optimization. 4.0D-3 are recommended
Keyword: QPBANDS
Option: 0: the quasiparticle energies are not
calculated; >0: the number of occupied and virtual
quasiparticle energy bands requested
Keyword: DYSONDAMP
Option: damping factor for the iteration of Dyson(2) quasiparticle energy
calculations
Keyword: CISQP
Option: .TRUE. : MBPT(2) or Dyson(2) quasiparticle
(electron correlation) correction to CIS and RPA; .FALSE. :
regular CIS and RPA
Keyword: OEP
Option: .TRUE. : optimized effective potential
calculation; .FALSE. : no OEP
Comment: for molecules only
Keyword: SLATER51
Option: .TRUE. : the Slater ’51 orbital-dependent
potential; .FALSE. : no Slater ’51
Comment: for molecules only
Keyword: KLI
Option: .TRUE. : the Krieger-Li-Iafrate
orbital-dependent potential; .FALSE. : no KLI
Comment: for molecules only
Keyword: HIGHMP
Option: the maximum order of MBPT series requested
Comment: for molecules only
Keyword: MP2KJOBS
Option: only contributions to MP2 energy and quasiparticle energies from MP2KJOBS =< k =< MP2KJOBE
will be computed
Keyword: MP2KJOBE
Option: only contributions to MP2 energy and quasiparticle energies from MP2KJOBS =< k =< MP2KJOBE
will be computed
Keyword: DYSONDAMP
Option: damping factor for the iteration of Dyson(2) quasiparticle energy
calculations
Keyword: HIGHCCE
Option: the maximum order of CC series requested
Comment: for molecules only
Keyword: HIGHCCS
Option: the starting order of CC series
Comment: for molecules only
Keyword: HIGHCIE
Option: the maximum order of CI series requested
Comment: for molecules only
Keyword: HIGHCIS
Option: the starting order of CC series
Comment: for molecules only
Keyword: CCDIIS
Option: the number of CC iterations in which one DIIS extrapolation is applied
Comment: for molecules only
Keyword: HIGHCIROOT
Option: the number of excited-state CI roots sought; 0: no excited-states
Comment: for molecules only
Keyword: EOMROOT
Option: the number of excited-state EOM-CC roots sought; 0: no excited-states
Comment: for molecules only
Keyword: CCPTROOT
Option: the number of excited-state combined EOM-CC + MBPT roots sought; 0: no excited-states
Comment: for molecules only
Keyword:EOMORDERE
Option: the maximum rank of EOM-CC linear excitation operator
Comment: for molecules only
Keyword: EOMORDERS
Option: the starting rank of EOM-CC linear excitation operator
Comment: for molecules only
Keyword: IP
Option: .TRUE. : IP-EOM-CC for ionization energies; .FALSE. :
EOM-CC
Comment: for molecules only
Keyword: EA
Option: .TRUE. : EA-EOM-CC for electron attachment
energies; .FALSE. : EOM-CC
Comment: for molecules only
Keyword: CCCONV
Option: the convergence criterion for determinant CC iteration. 1.0D-5 or
1.0D-6 are recommended
Comment: for molecules only
Keyword: CICONV
Option: the convergence criterion for determinant CI. 1.0D-5 or
1.0D-6 are recommended
Comment: for molecules only
Keyword: CCPTCONV
Option: the convergence criterion for combined CC + MBPT. 1.0D-5 or
1.0D-6 are recommended
Comment: for molecules only
Keyword: CCRELAX
Option: the Jacobi relaxation ratio in CC iteration. The default is 1.0
Comment: for molecules only
Keyword: CCALG
Option: 1 : H
exp(T) algorithm (note that
determinant CC does not know about connectedness); 2 : exp(–T) H
exp(T) algorithm
Comment: for molecules only
Keyword: XCC
Option: .TRUE. : expectation value coupled-cluster
ansatz; .FALSE. : regular, projection-type
coupled-cluster ansatz
Comment: for molecules only
Keyword: SPHERICAL
Option: .TRUE. : spherical Gaussian basis functions; .FALSE. :
Cartesian Gaussian basis functions
Comment: Cartesian Gaussian functions are recommended
Keyword: CCTHEORY
Option: coupled-cluster models such as LCCD, CCD, LCCSD, CCSD, QCISD,
D123, D45
Keyword: OEPALG
Option: algorithm for optimized effective potential calculation; 1: V algorithm; 2: S
algorithm; 3: S algorithm with Slater seed
potential; 4: S algorithm with KLI seed potential
Comment: for molecules only; option 3 is recommended
Keyword: POTDUMP
Option: .TRUE. : print out exchange-correlation
potentials as a function of grid point; .FALSE. : no print out
Comment: for molecules only
Keyword: DENDUMP
Option: .TRUE. : print out electron density as a
function of grid point; .FALSE. : no print out
Comment: for molecules only
Keyword: KERNEL_HF
Option: the mixing ratio of the HF exchange kernel
Comment: overriden by the Keyword THEORY
Keyword: KERNEL_S
Option: the mixing ratio of the Slater exchange kernel
Comment: overriden by the Keyword THEORY
Keyword: KERNEL_VWN
Option: the mixing ratio of the Vosko-Wilk-Nusair correlation kernel
Comment: overriden by the Keyword THEORY
Keyword: KERNEL_B88
Option: the mixing ratio of the Becke ’88 exchange kernel
Comment: overriden by the Keyword THEORY
Keyword: KERNEL_LYP
Option: the mixing ratio of the Lee-Yang-Parr correlation kernel
Comment: overriden by the Keyword THEORY
Keyword: KERNEL_OEP
Option: the mixing ratio of the OEP kernel
Comment: for molecules only; overriden by the Keyword THEORY
Keyword: RADIAL
Option: the number of radial grid points per atom
Keyword: ANGULAR
Option: the number of Lebedev angular grid points per atom: 302, 50, 38
Keyword: AC
Option: .TRUE. : the asymptotic correction (by Slater
’51 potential) to the exchange-correlation potential ; .FALSE. :
no AC
Comment: for molecules only
Keyword: LINDEP
Option: the threshold for detecting linear dependence in basis functions.
1.0D-6 is recommended
Keyword: POLAR
Option: .TRUE. : polarizability calculation ; .FALSE. :
no polarizability
Comment: for molecules only
Keyword: POLARX
Option: .TRUE. : polarizability calculation for x-polarized perturbation; .FALSE. :
no polarizability
Comment: for molecules only
Keyword: POLARY
Option: .TRUE. : polarizability calculation for y-polarized perturbation; .FALSE. :
no polarizability
Comment: for molecules only
Keyword: POLARZ
Option: .TRUE. : polarizability calculation for z-polarized perturbation; .FALSE. :
no polarizability
Comment: for molecules only
Keyword: OMEGA
Option: frequency (in atomic units) of external perturbation in dynamic
polarizability calculation
Comment: for molecules only
Keyword: POLARALG
Option: algorithm for polarizability calculation; 1: polarizability: Pople type trial
vectors; 2: polarizability: Pople-Davidson type
trial vectors; 3: van der Waals C6 coefficients: Gauss-Chevyshev Pople type trial
vectors; 4: van der Waals C6 coefficients: Gauss-Chevyshev Pople-Davidson type
trial vectors
Comment: for molecules only
Keyword: SOS
Option: .TRUE. : sum-over-states (uncoupled)
approximation in polarizability calculation; .FALSE. :
no SOS approximation
Comment: for molecules only
Keyword: RELATIVITY
Option: .TRUE. : spin-orbit relativistic calculation; .FALSE. :
non relativistic
Comment: for molecules only; do not use this option