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cp2k manual.pdf
Input section 2D_MC
Input section 2PNT
Input section ACCEPTS
Input section ADD_MM_CHARGE
Input section ADIABATIC_RESCALING
Input section AE_BASIS
Input section ALCHEMICAL_CHANGE
Input section ALPHA
Input section ANGLE
Input section ANGLE_PLANE_PLANE
Input section ANGLES
Input section AO_MATRICES
Input section ATOM
Input section ATOMIC_COORDINATES
Input section ATOMIC
Input section AUXILIARY_DENSITY_MATRIX_METHOD
Input section AVERAGES
Input section BAND
Input section BANNER
Input section BAROSTAT
Input section BASIS
Input section BASIS_MOLOPT_QUANTITIES
Input section BASIS_SET
Input section BEADS
Input section BECKE88
Input section BECKE88_LR_ADIABATIC
Input section BECKE88_LR
Input section BECKE97
Input section BECKE_RESTRAINT_A
Input section BECKE_RESTRAINT_B
Input section BECKE_RESTRAINT
Input section BECKE_ROUSSEL
Input section BEND
Input section BETA
Input section BFGS
Input section BLOCK_DENSITY_MATRIX_METHOD
Input section BLOCK
Input section BMHFTD
Input section BMHFT
Input section BOND
Input section BOND_ROTATION
Input section BONDS
Input section BS
Input section BSSE
Input section BUCK4RANGES
Input section BUCKMORSE
Input section CELL
Input section CELL_OPT
Input section CELL_REF
Input section CENTER_COORDINATES
Input section CENTER
Input section CENTER_OF_MASS
Input section CENTROID_POS
Input section CENTROID_VEL
Input section CG
Input section CHARGE
Input section CHARGES
Input section CHECK_SPLINE
Input section CHI_TENSOR
Input section CI_NEB
Input section CLS_FUNCTION_CUBES
Input section CLUSTERING
Input section COEFFICIENTS
Input section COLLECTIVE
Input section COLVAR_FUNC_INFO
Input section COLVAR
Input section COLVAR_RESTART
Input section COMBINE_COLVAR
Input section COM
Input section COMPARE_ENERGIES
Input section COMPARE_FORCES
Input section CONFIGURATION
Input section CONSTANT_ENV
Input section CONSTRAINT
Input section CONSTRAINT_INFO
Input section CONTROL
Input section CONVERGENCE_CONTROL
Input section CONVERGENCE_INFO
Input section CONV_INFO
Input section COORD_AVG
Input section COORD
Input section COORDINATES
Input section COORDINATION
Input section COORD_VAR
Input section CORE_COORD
Input section CORE_FORCES
Input section CORE_TRAJECTORY
Input section CORE_VELOCITIES
Input section CORE_VELOCITY
Input section COULOMB
Input section COUNT
Input section COUPLING
CP2K input file
Input section CP_DBCSR
Input section CP_FM_GEMM
Input section CS1
Input section CSVR
Input section CUBES
Input section CUDA
Input section CURRENT_CUBES
Input section CURRENT
Input section DAMPING
Input section DAVIDSON
Input section DBCSR
Input section DDAPC_RESTRAINT_A
Input section DDAPC_RESTRAINT_B
Input section DDAPC_RESTRAINT
Input section DEBUG
Input section DEFINE_REGION
Input section DENSITY_FITTING
Input section DERIVATIVES
Input section DETAILED_ENERGY
Input section DFTB
Input section DFT_CONTROL_PARAMETERS
Input section DFT
Input section DFT_PLUS_U
Input section DIAGONALIZATION
Input section DIAG_SUB_SCF
Input section DIIS
Input section DIIS_INFO
Input section DIMER
Input section DIMER_VECTOR
Input section DIPOLE
Input section DIPOLES
Input section DIRECT_CANONICAL
Input section DISPLACED_ATOM
Input section DISTANCE_FROM_PATH
Input section DISTANCE_FUNCTION
Input section DISTANCE
Input section DISTANCE_POINT_PLANE
Input section DISTRIBUTION1D
Input section DISTRIBUTION2D
Input section DISTRIBUTION
Input section DUMP_PDB
Input section DUMP_PSF
Input section EACH
Input section EAM
Input section E_DENSITY_CUBE
Input section EFIELD_CUBE
Input section EFIELD
Input section EIGENSOLVER
Input section EIP
Input section ELECTRIC_FIELD_GRADIENT
Input section ENERGIES
Input section ENERGIES_VAR
Input section ENERGY
Input section ENFORCE_OCCUPATION
Input section EP
Input section EP_MATRIXES
Input section EP_RHO_CUBE
Input section EPR
Input section ET_COUPLING
Input section EWALD
Input section EWALD_INFO
Input section EXCHANGE
Input section EXCLUDE_EI_LIST
Input section EXCLUDE_VDW_LIST
Input section EXTERNAL_POTENTIAL
Input section EXT_LAGRANGE_FS
Input section EXT_LAGRANGE_SS0
Input section EXT_LAGRANGE_SS
Input section EXT_LAGRANGE_VVP
Input section EXT_RESTART
Input section FARMING
Input section FF_INFO
Input section FF_PARAMETER_FILE
Input section FIT_BASIS
Input section FIT_CHARGE
Input section FIT_DENSITY
Input section FIT_PSEUDO
Input section FIX_ATOM_RESTART
Input section FIXED_ATOMS
Input section FLEXIBLE_PARTITIONING
Input section FORCE_EVAL
Input section FORCE_EVAL_MIXED
Input section FORCEFIELD
Input section FORCE
Input section FORCE_MATCHING
Input section FORCES
Input section FORCES_INST
Input section FRAGMENT_ENERGIES
Input section FRAGMENT
Input section FRAME
Input section FREE_ENERGY
Input section FREE_ENERGY_INFO
Input section G3X3
Input section G4X6
Input section GAPW
Input section GAUSSIAN_ENV
Input section GAUSSIAN
Input section GEMINAL_BASIS
Input section GEMINAL
Input section GENERATE
How to generate the CP2K input reference manual
Input section GENERIC
Input section GENPOT
Input section GEO_OPT
Input section GLE
Input section GLOBAL
Input section GOLD
Input section GOODWIN
Input section GRID_INFORMATION
Input section G_TENSOR
Input section GTH_POTENTIAL
Input section GV09
Input section GYRATION_RADIUS
Input section HARRIS
Input section HBONDS
Input section HBP
Input section HCTH
Input section HELIUM
Input section HF
Input section HF_INFO
Input section HFX_RI
Input section HILLS
Input section HISTORY
Input section HYDRONIUM
Input section HYPERFINE_COUPLING_TENSOR
Input section IMPROPER
Input section IMPROPERS
CP2K input reference
CP2K input reference
Input section INIT
Input section INTERACTION_POTENTIAL
Input section INTERATOMIC_DISTANCES
Input section INTERPOLATOR
Input section INVOLVED_ATOMS
Input section IPBV
Input section ISOLATED_ATOMS
Input section ITERATION_INFO
Input section ITER_INFO
Input section JOB
Input section KE_GGA
Input section KIND
Input section KINDS
Input section KINETIC_ENERGY
Input section K_MATRIX
Input section KRYLOV
Input section LAGRANGE_MULTIPLIERS
Input section LANCZOS
Input section LANGEVIN
Input section LBFGS
Input section LDA_HOLE_T_C_LR
Input section LDOS
Input section LENNARD-JONES
Input section LINEAR
Input section LINE_SEARCH
Input section LINK
Input section LINRES
Input section LOAD_BALANCE
Input section LOCALIZATION
Input section LOCALIZE
Input section LOC_RESTART
Input section LOWDIN
Input section LOW_SPIN_ROKS
Input section LR_CORRECTION
Input section LS_SCF
Input section LYP_ADIABATIC
Input section LYP
Input section MACHINE_ARCH
Input section MAP
Input section MAPPING
Input section MASS
Input section MC
Input section MD
Input section MEMORY
Input section MERGE_MOLECULES
Input section METADYN
Input section METAVAR
Input section METHOD
Input section METHOD_INFO
Input section MGRID
Input section MIXED_ENERGIES
Input section MIXED
Input section MIXING
Input section MM
Input section MM_KIND
Input section MM_POTENTIAL
Input section MO_CUBES
Input section MODE_SELECTIVE
Input section MO
Input section MOLDEN_VIB
Input section MOLECULAR_DIPOLES
Input section MOLECULAR_STATES
Input section MOLECULE
Input section MOLECULES
Input section MOL_SET
Input section MO_MAGNITUDE
Input section MOMENTS
Input section MO_ORTHONORMALITY
Input section MOTION
Input section MOVE_MM_CHARGE
Input section MP2
Input section MP2_INFO
Input section M-SAMPLING
Input section MSD
Input section MSD_KIND
Input section MSD_MOLECULE
Input section MS_RESTART
Input section MSST
Input section MT
Input section MULLIKEN
Input section MULLIKEN_RESTRAINT
Input section MULTIPLE_FORCE_EVALS
Input section MULTIPLE_WALKERS
Input section MULTIPOLE
Input section MULTIPOLES
Input section NABLAVKS_CUBES
Input section NEIGHBOR_LISTS
Input section NMR
Input section NONBONDED14
Input section NONBONDED
Input section NORMALMODE
Input section NOSE
Input section OPBEND
Input section OPTICAL_CONDUCTIVITY
Input section OPTIMIZATION
Input section OPTIMIZE_BAND
Input section OPTIMIZE_GEMINALS
Input section OPTIMIZE_INPUT
Input section OPTX
Input section OT
Input section OUTER_SCF
Input section P86C
Input section PADE
Input section PAIR_POTENTIAL
Input section PARAMETER
Input section PBE_HOLE_T_C_LR
Input section PBE
Input section PDOS
Input section PERIODIC_EFIELD
Input section PERIODIC
Input section PERIODIC_INFO
Input section PERM
Input section PGF
Input section PINT
Input section PLANE
Input section PLENGTH
Input section PLUS_U
Input section POINT
Input section POISSON
Input section POPULATION
Input section POTENTIAL
Input section POWELL
Input section PP_BASIS
Input section PRINT_AVERAGES
Input section PRINT
Input section PROGRAM_BANNER
Input section PROGRAM_RUN_INFO
Input section PROJECTORS
Input section PROPERTIES
Input section PW92
Input section PW_TRANSFER
Input section PZ81
Input section QM_KIND
Input section QMMM_CHARGES
Input section QMMM
Input section QMMM_LINK_INFO
Input section QMMM_MATRIX
Input section QPARM
Input section QS_DERIVATIVES
Input section QS
Input section QUADRATIC
Input section QUADRUPOLE
Input section QUADRUPOLES
Input section QUARTIC
Input section RADII
Input section RAMP_ENV
Input section RDF
Input section REACTION_PATH
Input section REAL_TIME_PROPAGATION
The cp2k literature list
Input section REFERENCES
Input section REFLECTIVE
Input section REFTRAJ
Input section RELATIVISTIC
Input section REPLICA
Input section REPLICA_INFO
Input section RESCALE_FORCES
Input section RESPA
Input section RESP
Input section RESPONSE_BASIS
Input section RESPONSE_FUNCTION_CUBES
Input section RESTART_AVERAGES
Input section RESTART_HISTORY
Input section RESTART
Input section RESTRAINT
Input section RHO0_INFORMATION
Input section RMSD
Input section RNG_INIT
Input section RNG_STATE
Input section ROTATIONAL_INFO
Input section ROT_OPT
Input section RS_GRID
Input section RS_PW_TRANSFER
Input section RUN_INFO
Input section S2_RESTRAINT
Input section SAOP
Input section SCF
Input section SCF_INFO
Input section SCP
Input section SCREENING
Input section SCRF
Input section SDENSITY
Input section SE
Input section SHELL_COORD
Input section SHELL_ENERGY
Input section SHELL_FORCES
Input section SHELL
Input section SHELL_OPT
Input section SHELL_TRAJECTORY
Input section SHELL_VELOCITIES
Input section SHELL_VELOCITY
Input section SHIELDING_TENSOR
Input section S
Input section SIC
Input section SMEAR
Input section SPAWNED_HILLS_HEIGHT
Input section SPAWNED_HILLS_INVDT
Input section SPAWNED_HILLS_POS
Input section SPAWNED_HILLS_SCALE
Input section SPHERE
Input section SPINSPIN
Input section SPL_COEFFS
Input section SPLINE
Input section STAGING
Input section STRESS
Input section STRESS_TENSOR
Input section STRING_METHOD
Input section STRUCTURE_DATA
Input section SUBCELL
Input section SUBSYS
Input section SYMMETRY
Input section TDDFPT
Input section TEMP_CONTROL
Input section TEMPERATURE_COLVAR
Input section TEMPERATURE
Input section TEMP_KIND
Input section TEMP_SHELL_KIND
Input section TERSOFF
Input section TEST
Input section TF
Input section TFW
Input section THERMAL_REGION
Input section THERMOSTAT_ENERGY
Input section THERMOSTAT
Input section THERMOSTAT_INFO
Input section TIMINGS
Input section TOPOLOGY
Input section TOPOLOGY_INFO
Input section TORSION
Input section TORSIONS
Input section TOTAL_DENSITIES
Input section TOTAL_DIPOLE
Input section TOTAL_NUMBERS
Input section TOT_DENSITY_CUBE
Input section TPSS
Input section TRAJECTORY
Input section TRANSITION_STATE
Input section TRANSLATION_VECTOR
Input section UB
Input section U
Input section UMBRELLA_INTEGRATION
The cp2k units list
Input section UPDATE
Input section UVAR
Input section VARIABLE
Input section VDW_POTENTIAL
Input section VEL_CONTROL
Input section VELOCITIES
Input section VELOCITY
Input section V_HARTREE_CUBE
Input section VIBRATIONAL_ANALYSIS
Input section VIRTUAL_SITE
Input section VWN
Input section WALKERS_FILE_NAME
Input section WALL
Input section WALLS
Input section WANNIER_CENTERS
Input section WANNIER_CUBES
Input section WANNIER_SPREADS
Input section WANNIER_STATES
Input section WAVELET
Input section WC
Input section WEIGHTS
Input section WFN_MIX
Input section WILLIAMS
Input section WNUMBER
Input section XALPHA
Input section XAS
Input section XAS_SPECTRUM
Input section XC_FUNCTIONAL
Input section XC_GRID
Input section XC
Input section XC_POTENTIAL
Input section XES_SPECTRUM
Input section XGGA
Input section XRAY_DIFFRACTION_SPECTRUM
Input section XWPBE
Input section XYZ_DIAG
Input section XYZ_OUTERDIAG
Input section 2D_MC
Back to the main page of this manual
Section 2D_MC
•
•
•
•
provides parameters for the 2D Monte Carlo procedure
Section path: CP2K_INPUT / FORCE_EVAL / DFT / QS /
DISTRIBUTION / 2D_MC
This section cannot be repeated and can be optional.
Subsections
¤
PROGRAM_RUN_INFO
•
Keywords
¤
¤
¤
¤
¤
¤
¤
¤
CYCLES
MOVES
OPT_TARGET
REDUCTION_FACTOR
REDUCTION_STEPS
SWAP_PROBABILITY
TEMPERATURE
TOLERANCE
•
Keyword descriptions
¤
¤
¤
CYCLES
CYCLES 10
How many annealing cycles to use
This optional keyword cannot be repeated and it expects precisely one integer.
Default value: 10
MOVES
MOVES 1000000
Total number of Monte Carlo moves to use in the optimization
This optional keyword cannot be repeated and it expects precisely one integer.
Default value: 400000
OPT_TARGET
OPT_TARGET PERFECT_BALANCE
The aim of the MC optimization
This optional keyword cannot be repeated and it expects precisely one keyword.
Section 2D_MC
1
Input section 2D_MC
Default value: SMALLEST_MAXIMUM
List of valid keywords:
PERFECT_BALANCE
minimize the deviance from the average
SMALLEST_MAXIMUM
minimize the maximum cost
¤
¤
REDUCTION_FACTOR
REDUCTION_FACTOR 0.8
How to scale the temperature at each reduction step
This optional keyword cannot be repeated and it expects precisely one real.
Default value: 8.00000000E-01
REDUCTION_STEPS
REDUCTION_STEPS 5
How many temperature reduction steps have to be performed per cycle
This optional keyword cannot be repeated and it expects precisely one
integer.
Default value: 5
SWAP_PROBABILITY
SWAP_PROBABILITY 0.8
Probability of a col/row assignment swap
This optional keyword cannot be repeated and it expects precisely one real.
Default value: 9.00000000E-01
TEMPERATURE
TEMPERATURE 0.5
Highest temperature to be used (in units of the maximum cost of a non-zero 2D
block)
This optional keyword cannot be repeated and it expects precisely one real.
Default value: 5.00000000E-01
TOLERANCE
TOLERANCE 0.01
If the found distribution is within a fraction of the theoretical optimal one, the
optimization stops
This optional keyword cannot be repeated and it expects precisely one real.
Default value: 2.00000000E-02
¤
¤
¤
¤
¤
Back to the main page of this manual or the CP2K home page
(Last update: 3.11.2011)
Keyword descriptions
2
Input section 2D_MC
Back to the main page of this manual
Section 2PNT
•
•
•
•
Provides parameters to tune the line search for the two point based line search.
Section path: CP2K_INPUT / MOTION / CELL_OPT / CG /
LINE_SEARCH / 2PNT
This section cannot be repeated and can be optional.
Subsections
¤
none
•
Keywords
¤
MAX_ALLOWED_STEP
•
Keyword descriptions
¤
MAX_ALLOWED_STEP
MAX_ALLOWED_STEP {REAL}
Max allowed value for the line search step.
This optional keyword cannot be repeated and it expects precisely one
real.
Default value: 2.50000000E-01
Default unit: [internal_cp2k]
Back to the main page of this manual or the CP2K home page
main page of this manual or the CP2K home page (Last update: 3.11.2011)
(Last update: 3.11.2011)
Section 2PNT
3
Input section 2D_MC
Back to the main page of this manual
Section ACCEPTS
•
•
•
•
Controls the output of the helium acceptance data
Section path: CP2K_INPUT / MOTION / PINT / HELIUM / PRINT /
ACCEPTS
This section cannot be repeated and can be optional.
Subsections
¤
EACH
•
Keywords
¤
¤
¤
¤
¤
SECTION_PARAMETERS
ADD_LAST
COMMON_ITERATION_LEVELS
FILENAME
LOG_PRINT_KEY
•
Keyword descriptions
¤
SECTION_PARAMETERS
SILENT
Level starting at which this proprety is printed
This optional keyword cannot be repeated and it expects precisely one
keyword.
Default value: HIGH
List of valid keywords:
¤
DEBUG
¤
HIGH
¤
LOW
¤
MEDIUM
¤
OFF
ON¤
¤
SILENT
¤
ADD_LAST
Keyword descriptions
4
Input section 2D_MC
ADD_LAST NUMERIC
If the last iteration should be added, and if it should be marked symbolically (with l) or
with the iteration number.Not every iteration level is able to identify the last iteration
early enough to be able to output. When this keyword is activated all iteration levels
are checked for the last iteration step.
This optional keyword cannot be repeated and it expects precisely one keyword.
Default value: NO
List of valid keywords:
NO¤
¤
NUMERIC
¤
SYMBOLIC
COMMON_ITERATION_LEVELS
COMMON_ITERATION_LEVELS
How many iterations levels should be written in the same file
(no extra information about the actual iteration level is written
to the file)
This optional keyword cannot be repeated and it expects
precisely one integer.
Default value: 1
FILENAME
FILENAME ./FILENAME
controls part of the filename for output. use __STD_OUT__ (exactly as written here)
for the screen or standard logger. use filename to obtain projectname-filename. use
./filename to get filename. A middle name (if present), iteration numbers and extension
are always added to the filename. if you want to avoid it use =filename, in this case the
filename is always exactly as typed. Please note that this can lead to clashes of
filenames.
This optional keyword cannot be repeated and it expects precisely one string.
LOG_PRINT_KEY
LOG_PRINT_KEY
This keywords enables the logger for the print_key (a message is printed on
screen everytime data, controlled by this print_key, are written)
This optional keyword cannot be repeated and it expects precisely one logical.
The lone keyword behaves as a switch to .TRUE.
Default value: .FALSE.
¤
¤
¤
Back to the main page of this manual or the CP2K home page
(Last update: 3.11.2011)
Keyword descriptions
5
Input section 2D_MC
Back to the main page of this manual
Section ADD_MM_CHARGE
•
•
•
•
Specify information to add a classical charge before the QM/MM energies and forces evaluation
Section path: CP2K_INPUT / FORCE_EVAL / QMMM / LINK /
ADD_MM_CHARGE
This section can be repeated and cannot be optional.
Subsections
¤
none
•
Keywords
¤
¤
¤
¤
¤
¤
ALPHA
ATOM_INDEX_1
ATOM_INDEX_2
CHARGE
CORR_RADIUS
RADIUS
•
Keyword descriptions
¤
¤
¤
¤
ALPHA
ALPHA REAL
Specifies the scaling factor that defines the movement along the defined direction
This optional keyword cannot be repeated and it expects precisely one real.
ATOM_INDEX_1
ATOM_INDEX_1 INTEGER
Specifies the index of the first atom defining the direction along which the atom
will be added
This optional keyword cannot be repeated and it expects precisely one integer.
Alias names for this keyword: MM1
ATOM_INDEX_2
ATOM_INDEX_2 INTEGER
Specifies the index of the second atom defining the direction along which the
atom will be added
This optional keyword cannot be repeated and it expects precisely one integer.
Alias names for this keyword: MM2
CHARGE
Section ADD_MM_CHARGE
6
¤
¤
Input section 2D_MC
CHARGE REAL
Specifies the charge for the added source of QM/MM potential
This optional keyword cannot be repeated and it expects precisely one real.
Default value: 0.00000000E+00
CORR_RADIUS
RADIUS REAL
Specifies the correction radius used for the QM/MM electrostatic coupling for the
added source
This optional keyword cannot be repeated and it expects precisely one real.
Default value: 8.00000000E-01
Default unit: [angstrom]
RADIUS
RADIUS REAL
Specifies the radius used for the QM/MM electrostatic coupling for the added source
This optional keyword cannot be repeated and it expects precisely one real.
Default value: 8.00000000E-01
Default unit: [angstrom]
Back to the main page of this manual or the CP2K home page
(Last update: 3.11.2011)
Keyword descriptions
7
Input section 2D_MC
Back to the main page of this manual
Section ADIABATIC_RESCALING
•
•
•
•
Parameters for self interation corrected hybrid functionals
Section path: CP2K_INPUT / ATOM / METHOD / XC /
ADIABATIC_RESCALING
This section cannot be repeated and cannot be optional.
Subsections
¤
none
•
Keywords
¤
¤
¤
¤
FUNCTIONAL_MODEL
FUNCTIONAL_TYPE
LAMBDA
OMEGA
•
Keyword descriptions
¤
¤
FUNCTIONAL_MODEL
FUNCTIONAL_MODEL PADE
Which model for the coupling constant integration should be used.
This optional keyword cannot be repeated and it expects precisely one
keyword.
Default value: PADE
List of valid keywords:
¤
PADE
Use pade model:
W(lambda)=a+(b*lambda)/(1+c*lambda)
FUNCTIONAL_TYPE
FUNCTIONAL_TYPE MCY3
Which Hybrid functional should be used. (Has to be consistent with the
definitions in XC and HF).
This optional keyword cannot be repeated and it expects precisely one
keyword.
Default value: MCY3
List of valid keywords:
Section ADIABATIC_RESCALING
8
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