SYMMETRY
Conventions for the symmetry group and irrep numbers (same as psi4):
| 0 1 2 3 4 5 6 7
---------|-----------------------------------------
0 : c1 | A
1 : ci | Ag Au
2 : c2 | A B
3 : cs | Ap App
4 : d2 | A B1 B2 B3
5 : c2v | A1 A2 B1 B2
6 : c2h | Ag Bg Au Bu
7 : d2h | Ag B1g B2g B3g Au B1u B2u B3u
ARGUMENTS-f, --file=inputfile
Specify the input file.
-v, --version
Print the version of chemps2.
-h, --help
Display this help.
INPUTFILEFCIDUMP=/path/to/fcidump
Note that orbital irreps in the FCIDUMP file follow molpro convention!
GROUP=int
Set the psi4 symmetry group number [0-7] which corresponds to the FCIDUMP file.
MULTIPLICITY=int
Overwrite the spin multiplicity [2S+1] of the FCIDUMP file.
NELECTRONS=int
Overwrite the number of electrons of the FCIDUMP file.
IRREP=int
Overwrite the target wavefunction irrep [0-7] of the FCIDUMP file (psi4 convention).
EXCITATION=int
Set which excitation should be calculated. If zero, the ground state is calculated (default 0).
SWEEP_STATES=int,int,int
Set the number of reduced renormalized basis states for the successive sweep instructions
(positive integers).
SWEEP_ENERGY_CONV=flt,flt,flt
Set the energy convergence to stop the successive sweep instructions (positive floats).
SWEEP_MAX_SWEEPS=int,int,int
Set the maximum number of sweeps for the successive sweep instructions (positive integers).
SWEEP_NOISE_PREFAC=flt,flt,flt
Set the noise prefactors for the successive sweep instructions (floats).
SWEEP_DVDSON_RTOL=flt,flt,flt
Set the residual norm tolerance for the Davidson algorithm for the successive sweep instructions
(positive floats).
NOCC=int,int,int,int
Set the number of occupied (external core) orbitals per irrep (psi4 irrep ordering).
NACT=int,int,int,int
Set the number of active orbitals per irrep (psi4 irrep ordering).
NVIR=int,int,int,int
Set the number of virtual (secondary) orbitals per irrep (psi4 irrep ordering).
MOLCAS_2RDM=/path/to/2rdm/output
When all orbitals are active orbitals, write out the 2-RDM in HDF5 format when specified (default
unspecified).
MOLCAS_3RDM=/path/to/3rdm/output
When all orbitals are active orbitals, write out the 3-RDM in HDF5 format when specified (default
unspecified).
MOLCAS_F4RDM=/path/to/f4rdm/output
When all orbitals are active orbitals, write out the 4-RDM contracted with the Fock operator in
HDF5 format when specified (default unspecified).
MOLCAS_FOCK=/path/to/fock/input
When all orbitals are active orbitals, read in this file containing the Fock operator (default
unspecified).
MOLCAS_FIEDLER=bool
When all orbitals are active orbitals, switch on orbital reordering based on the Fiedler vector of
the exchange matrix (TRUE or FALSE; default FALSE).
MOLCAS_ORDER=int,int,int,int
When all orbitals are active orbitals, provide a custom orbital reordering (default unspecified).
When specified, this option takes precedence over MOLCAS_FIEDLER.
MOLCAS_OCC=int,int,int,int
When all orbitals are active orbitals, set initial guess to an ROHF determinant (default
unspecified). The occupancy integers should be 0, 1 or 2 and the orbital ordering convention is
FCIDUMP.
MOLCAS_MPS=bool
When all orbitals are active orbitals, switch on the creation of MPS checkpoints (TRUE or FALSE;
default FALSE).
MOLCAS_STATE_AVG=bool
Switch on writing to disk of N-RDMs of intermediate roots (TRUE or FALSE; default FALSE).
SCF_STATE_AVG=bool
Switch on state-averaging (TRUE or FALSE; default FALSE).
SCF_DIIS_THR=flt
Switch on DIIS when the update norm is smaller than the given threshold (default 0.0).
SCF_GRAD_THR=flt
Gradient norm threshold for convergence of the DMRG-SCF orbital rotations (default 1e-6).
SCF_MAX_ITER=int
Specify the maximum number of DMRG-SCF iterations (default 100).
SCF_ACTIVE_SPACE=char
Rotate the active space orbitals: no additional rotations (I), natural orbitals (N), localized and
ordered orbitals (L), or ordered orbitals only (F) (default I).
SCF_MOLDEN=/path/to/molden
Rotate the FCIDUMP orbitals to the DMRG-SCF occupied (external core), active, and virtual
(secondary) orbitals.
CASPT2_CALC=bool
Switch on the CASPT2 calculation (TRUE or FALSE; default FALSE).
CASPT2_ORBS=char
Perform the DMRG calculation for the 4-RDM in the SCF_ACTIVE_SPACE orbitals (A) or in the
pseudocanonical orbitals (P) (default A).
CASPT2_IPEA=flt
Ionization potential - electron affinity shift (default 0.0).
CASPT2_IMAG=flt
Imaginary level shift (default 0.0).
CASPT2_CHECKPT=bool
Create checkpoints to continue the CASPT2 4-RDM calculation over multiple runs (TRUE or FALSE;
default FALSE).
CASPT2_CUMUL=bool
Use a cumulant approximation for the CASPT2 4-RDM and overwrite CASPT2_CHECKPT to FALSE (TRUE or
FALSE; default FALSE).
PRINT_CORR=bool
Print correlation functions (TRUE or FALSE; default FALSE).
TMP_FOLDER=/path/to/tmp/folder
Overwrite the tmp folder for the renormalized operators. With MPI, separate folders per process
can (but do not have to) be used (default /tmp).
EXAMPLE
$ cd /tmp
$ wget 'https://github.com/SebWouters/CheMPS2/raw/master/tests/matrixelements/N2.CCPVDZ.FCIDUMP'
$ ls -al N2.CCPVDZ.FCIDUMP
$ wget 'https://github.com/SebWouters/CheMPS2/raw/master/tests/test14.input'
$ sed -i "s/path\/to/tmp/" test14.input
$ cat test14.input
$ chemps2 --file=test14.input
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