Generate a FCIDUMP file for external DMRG calculations

This tutorial briefly demonstrates how to generate a FCIDUMP integral file which can be used to perform relativistic DMRG calculations with an external DMRG code. The interface and the first relativistic DMRG implementation and calculation are described in [Knecht2014a].

We will explain the basic steps to generate a FCIDUMP file by looking at the HF molecule using a small cc-pVDZ basis set for each atom. The molecular input file hf.xyz is:

2

H      0.0000000000   0.0000000000   0.8547056701
F      0.0000000000   0.0000000000  -0.0453403237

and the corresponding wave function input file fci.inp is:

**DIRAC
.TITLE
 FCIDUMP file tutorial
.WAVE FUNCTION
**HAMILTONIAN
.DOSSSS
**WAVE FUNCTION
.SCF
.KR CI
*SCF
.CLOSED SHELL
 10
*KRCICALC
.CI PROGRAM
LUCIAREL
.CIROOTS
 0  1
.MAX CI
 100
.INACTIVE
 1
.GAS SHELLS
 1
 8 8 / 9
**MOLECULE
*BASIS
.DEFAULT
cc-pVDZ
*END OF INPUT

So let’s have a closer look at the above wave function input. The default Hamiltonian (to be specified under **Hamiltonian) in Dirac is the Dirac-Coulomb Hamiltonian and we explicitly ask to also include the class of (SS|SS) integrals. The wave function input asks for a self-consistent-field Hartree-Fock calculation for the closed-shell HF molecule with 10 electrons followed by a FCI/CASCI calculation for the \(\Omega=0\) state using an active space of 8 electrons in 9 Kramer’s pairs (== 18 spinors). The syntax (min max # of electrons in the CAS space / # of Kramer’s pairs) reads in detail as:

.GAS SHELLS
 1
 8 8 / 9

Note that for this FCI/CASCI calculation we have frozen the 1s shell of F by setting:

.INACTIVE
 1

To run the above example we use DIRACs pyhton script pam with the following command line:

$ $path-to-dirac-build-directory/pam --inp=fci.inp --mol=hf.xyz

A closer look at the output of the CI program at the bottom of the Dirac calculation will tell us the final FCI/CASCI energy for the \(\Omega=0\) state to be -100.1956847... Hartree. This is the reference energy we should expect to get from the DMRG calculation on the same active space.

To obtain now the integral file FCIDUMP for the above FCI/CASCI example we first need to modify the above input file by introducing the keyword .FCIDUMP and change the CI program from LUCIAREL to GASCIP for technical reasons. Save the file as fcidump.inp and run Dirac with the following command line:

$ $path-to-dirac-build-directory/pam --inp=fcidump.inp --mol=hf.xyz --get=FCIDUMP

The fcidump.inp reads as:

**DIRAC
.TITLE
 FCIDUMP file tutorial
.WAVE FUNCTION
**HAMILTONIAN
.DOSSSS
**WAVE FUNCTION
.SCF
.KR CI
*SCF
.CLOSED SHELL
 10
*KRCICALC
.CI PROGRAM
GASCIP
.FCIDUMP
.CIROOTS
 0  1
.MAX CI
 100
.INACTIVE
 1
.GAS SHELLS
 1
 8 8 / 9
**MOLECULE
*BASIS
.DEFAULT
cc-pVDZ
*END OF INPUT

Happy DMRG computing!