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The SCFDATA objects contains all the information required to define the way a self consistent field calculation converges. For example, the kind of SCF calculation, initial guess parameters, integral tolerances, whether to use extrapolation procedures, or to ingore certain interaction, all stored in this object.
A count of the number of iterations is also kept so that the object can evaluate whether convergence has been achieved.
Output routines are also available to print out "banners" and iteration specific data in a tabular format.
There is no associated SCFDATAVEC type; an input data order has not been defined.
Read a factor which multiplies the 1-electron spin orbit interaction term in general relataivitic Hartree-Fock calculations
the default is 1
setting this to zero will eliminate these integrals
Read a factor which multiplies the 2-electron spin orbit interaction term in general relataivitic Hartree-Fock calculations
the default is 1
setting this to zero will eliminate these integrals
Read a switch which tells whether to use Camp-King extrapolation
Read a number which indicates convergence in the SCF energy value
Default value is 10-4
Convergence is when the difference between the energies from two succesive iterations is less than the inputted value and greater than the first iteration
Other convergence criteria also apply; see diis_convergence=
Same as convergence=
Read an integer representing when density damping ceases
Default value is 3
Density damping refers to a technique whereby a certain percentage of the previous iteration density matrix is added to the complementary percentage of the current density matrix
It is used to stop wild oscillations near the start of the SCF procedure
Refer to damp_factor= and use_damping=
Read a factor x which is used to damp the current density matrix
Default value is 0.5
Density damping refers to a technique whereby a certain percentage of the previous iteration density matrix is added to the complementary percentage of the current density matrix, D = x Di + (1-x) Di-1
It is used to stop wild oscillations near the start of the SCF procedure
Refer to use_damping=
If set TRUE, two electron integrals are recalculated every iteration
Default value is FALSE
Note: if this switch is set, then use_delta_build= is also set
Refer to use_delta_build=
Equivalent to use_diis=
Read a number which indicates when DIIS convergence is achieved
Default value is 10-4
This convergence value is used even when DIIS is not, since it indicates the gradient of the SCF energy with respect to orbital rotation parameters
If TRUE, a density damping technique is used, where the damping factor used is decided by the program during each SCF iteration
The default is FALSE
See use_damping=
See also dynamic_damp_factor=
Warning: this should not be used for completion of SCF convergence, since density matrices generated by damping are not valid density matrices
Read an integer telling how many DIIS parameter vectors to keep
The default value is 8
Note: some archive files are created by the DIIS routine to store past iteration results
Read an integer telling when the DIIS procedure is to start
The default is 3
Refer also to diis_keep= and diis=
Read a number telling which integrals are to be ignored because they are deemed too small
The default is 10-12
Equivalent to eri_cutoff=
Read a string indicating what initial guess for the density matrix should be used
Default is core, i.e. using the core hamiltonian
Other options:
atom, i.e. start from a sum of spherically averaged atomic densities; |
group, i.e. start from a sum of molecular group densities |
The following options assume that the corresponding TONTO archive (produced from a previous SCF run with the same archive name) exists in the same directory where the executable is running:
restricted, |
unrestricted, |
general, |
restricted_complex, |
complex_unrestricted, |
unrestricted_complex, |
general_complex, |
complex_general. |
Refer to scf_kind=
Other option: fock, start from an existing (in memory) fock matrix. Note that this is not starting from an initial density whereas all other options are
Read in a string indicating that initial molecular orbitals are to be used to start the SCF cycle
Allowed options are:
restricted, |
unrestricted, |
general, |
restricted_complex, |
complex_unrestricted, |
unrestricted_complex, |
general_complex, |
complex_general. |
Where possible molecular orbitals of one type are "converted" to the calculation type if the scf_kind= is not compatible
Refer to scf_kind=
It is assumed that the corresponding TONTO archive (produced from a previous SCF run with the same archive name) exists in the same directory where the executable is running
Read the initial λ value used in the constrained SCF procedure
This value is incremented by lambda_step until lambda_max is attained
See lambda_step= and lambda_max
Equivalent to scf_kind=
Read the initial λ value used in the constrained SCF procedure
This value is incremented by lambda_step until lambda_max is attained
See lambda_step= and lambda_max
Read the maximum λ value to be used in the constrained SCF procedure
The initial λ is set using initial_lambda= or lambda_min=
λ is incremented by the value set in lambda_step=
The cycle terminated when the value set in lambda_max= is exceeded
Read the δ λ value used to increment the λ value in the constrained SCF procedure
The initial λ is set using initial_lambda= or lambda_min=
The cycle terminated when the value set in lambda_max= is exceeded
Refer to lambda_max=
Read a number used for level shifting the Fock matrix
The diagonals of the virtual-virtual block of the pre-diagonalised fock matrix are shifted upward by this value
This has the effect of damping SCF oscillation
Level shifting is applied by default until iteration 3
Read an integer at which level shifting is to stop
Default value is 3
Setting a value zero turns this feature off
Refer to level_shift=
Read an integer representing the minimum number of iterations to be used in the SCF procedure
The default value is 1
See also max_it=
Equivalent to min_it=
Read an integer representing the maximum number of iterations to be used in the SCF procedure
The default value is 100
See also min_it=
Equivalent to max_it=
If TRUE, an NDDO (Neglect of Diatomic Differential Overlap) calculation is performed
Currently only available for RHF
If TRUE, an NUDO (Neglect of Unconnected Differential Overlap) calculation is performed
In this method, only the integrals atoms which are connected---that is within a certain bonding radius---are calculated
Currently only available for RHF
If set FALSE, no output is presented by put routines
Default is TRUE
This is useful for calling modules which wish to have a hook into turining off any SCF output---e.g. atomic guess routines
Read a number which indicates rough convergence in the SCF energy value
Default value is 10-2
Rough convergence is when the difference between the energies from two succesive iterations is less than the inputted value and greater than the first iteration
Usually when rough convergence is attained, full convergence is attempted
This can save integral computation time
See use_rough_convergence=
Other convergence criteria also apply; see convergence= and diis_convergence=
Read a number which indicates rough DIIS convergence in the SCF energy
Default value is 10-2
Rough convergence is when the difference between the energies from two succesive iterations is less than the inputted value and greater than the first iteration
Usually when rough convergence is attained, full convergence is attempted
This can save integral computation time
See use_rough_convergence=
Other convergence criteria also apply; see convergence= and diis_convergence=
The kind of SCF calculation to be performed
Thereis no default; this value must be specified
Allowed values are:
rhf, |
restricted_hartree_fock, |
xray_rhf, |
rohf, |
restricted_open_shell_hartree_fock, |
uhf, |
unrestricted_hartree_fock, |
ghf, |
general_hartree_fock, |
rchf, |
restricted_complex_hartree_fock, |
uchf, |
unrestricted_complex_hartree_fock, |
gchf, |
general_complex_hartree_fock, |
noninteracting-group-rhf. |
Equivalent to scf_kind=
Equivalent to 1e_sl_factor=
Equivalent to 2e_sl_factor=
If TRUE, some testing code may be evaluated
This is useful for programmers who want a simple hook into the input
This should not be used by regular users
If TRUE, the fock matrix is built incrementally
Default is FALSE
If direct= is set TRUE, the default is TRUE
If set TRUE, DIIS extrapolation is used
Default value is TRUE
By default, the method turn on only at iteration 3, and only 8 vectors are kept
Refer to diis_start= and diis_keep=
Note: some archive files are created by the DIIS routine to store past iteration results
The DIIS method extrpolates the fock matrix
If TRUE, rough convergence is used
Refer to rough_convergence=
Rough convergence is when the difference between the energies from two succesive iterations is less than the inputted value and greater than the first iteration
Usually when rough convergence is attained, full convergence is attempted
This can save integral computation time
If TRUE, density damping is used
Density damping refers to a technique whereby a certain percentage of the previous iteration density matrix is added to the complementary percentage of the current density matrix, D = x Di + (1-x) Di-1
It is used to stop wild oscillations near the start of the SCF procedure
To input x refer to damp_factor=
Refer to damp_finish=
If TRUE, level shifting is used
The diagonals of the virtual-virtual block of the pre-diagonalised fock matrix are shifted upward by this value
This has the effect of damping SCF oscillation
Level shifting is applied by default until iteration 3
Refer to level_shift_finish=
If FALSE, the magnetic-field angular-momentum term B.L is ignored in general relativistic Hartree Fock calculations
The default is TRUE
If FALSE, the magnetic-field spin angular-momentum term B.S is ignored in general relativistic Hartree Fock calculations
The default is TRUE
If FALSE, the magnetic-field kinetic term (B.S)∇2 is ignored in general relativistic Hartree Fock calculations
The default is TRUE
If FALSE, the magnetic vector field term A.A is ignored in general relativistic Hartree Fock calculations
The default is TRUE
This is the diamagnetic term
If FALSE, the 1-electron spin orbit integrals are not used
The default is TRUE
See also 1e_sl_factor=
If FALSE, the 1-electron spin orbit gauge invariant integrals are not used
The default is TRUE
If FALSE, the 2-electron spin orbit integrals are not used
The default is TRUE
See also 2e_sl_factor=
If FALSE, the 1-electron ZORA (Zero Order Regular Hamiltonian) integrals are not used
The default is TRUE
You should not use these integrals with the one electron spin orbit integrals, which are calculated in the Briet-Pauli approxintmation
Calling modules will require a numerical integration to evaluate these integrals, probably via DFTGRID
Read in a vector around which to quantise the spin
This is used to quantise the initial spin when using UHF orbitals as an initial guess to general_complex_hartree_fock calculations
It may be required, for example, in g-tensor calculations