CHEMPS2 - Online Linux Manual PageSection : 1
Updated : 29 October 2018
Source : version 1.8.9
Note : chemps2 v1.8.9
NAMEchemps2 − spin-adapted DMRG for ab initio quantum chemistry
SYNOPSISchemps2 [OPTION] ...
DESCRIPTIONchemps2 is a scientific code to perform spin-adapted density matrix renormalization group (DMRG) calculations for ab initio quantum chemistry fcidump files. This method allows one to obtain numerical accuracy in active spaces beyond the capabilities of full configuration interaction (FCI) and can return the active space 2-, 3-, and 4-RDM. The method is therefore ideal to replace the FCI solver in the complete active space self consistent field (CASSCF) and complete active space second order perturbation theory (CASPT2) methods. The link to the user manual can be found in the section SEE ALSO.
OPTIONS
SYMMETRYConventions 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.
INPUT FILEFCIDUMP = /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/pathto/tmp/" test14.input
$ cat test14.input
$ chemps2 −−file=test14.input
AUTHORWritten by Sebastian Wouters <sebastianwouters@gmail.com>
BUGSReporting bugs: https://github.com/sebwouters/CheMPS2/issues
SEE ALSOUser manual: http://sebwouters.github.io/CheMPS2/index.html
COPYRIGHTCheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
Copyright (C) 2013-2018 Sebastian Wouters
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation; either version 2 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License along
with this program; if not, write to the Free Software Foundation, Inc.,
51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 0
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