Questions tagged [fcidump]
For questions about the FCIDUMP file format used for saving one and two electron integral.
14
questions
1
vote
1
answer
216
views
PySCF: How to do CCSD calculations from an FCIDUMP file in HDF5 format?
Recently my question: Why does CCSD work, but not CCSD(T), after reading an FCIDUMP in PySCF? lead to a bug fix that allows users to do CCSD(T) calculations from an FCIDUMP file in PySCF. That was ...
- 33.1k
2
votes
0
answers
49
views
2
votes
1
answer
169
views
Why does CCSD work, but not CCSD(T), after reading an FCIDUMP in PySCF?
CCSD(T) works after an RHF calculation:
Input:
...
- 33.1k
2
votes
0
answers
326
views
How to read two electron integrals from pyscf
This is a follow-up question to this one I asked a few days ago. I in the meantime talked to my teacher and generate all the necessary integrals in PySCF. For the one electron integrals that isn't an ...
- 125
7
votes
1
answer
266
views
Exploiting 8-fold symmetry of ERI tensor for building Coulomb and Exchange matrices
I'm trying to write a restricted Hartree Fock code in Fortran that reads in a file of zeroth-iteration 1 and 2 electron integrals (FCIDUMP format) and uses them to do the SCF procedure from an initial ...
user4763
6
votes
1
answer
841
views
How to compute the overlap matrix in Python
I want to calculate the overlap integral (S), I made the code, but it is only worked when I use a basis function that describe 1s and when I include 2s orbital, I start to get error.
The First Problem ...
- 1,285
9
votes
0
answers
139
views
Interacting with pyscf integral library from Fortran [closed]
I would like to use libcint, the integral library in pyscf from Fortran. Its webpage has a Fortran API and developer manual, but ...
- 182
8
votes
1
answer
137
views
How to read data from an input and form two-electrons integral?
I am doing a code that can calculate the hartree-fock energy. I want to form the two-electrons integral by reading the data from the input like this one below. The first four number are the indices ...
- 1,285
8
votes
1
answer
151
views
What do the parameters at the top of an FCIDUMP file mean?
A while ago I wrote a simple program that takes in an FCIDUMP file (generated by MOLRPO) and can determine matrix elements (or ...
- 731
10
votes
1
answer
493
views
How to calculate FCI matrix elements from an FCIDUMP file
I'm interested in writing a simple program (as an exercise) that takes an FCIDUMP file (e.g. from a Molpro calculation) and can determine FCI matrix elements (e.g. to construct the entire FCI matrix ...
- 731
9
votes
2
answers
503
views
What do the indices mean in an FCIDUMP file?
I generated an FCIDUMP file, which is copied below
...
- 231
5
votes
2
answers
188
views
For software that does not support FCIDUMP format, what format is used and how can we get the software to interact with FCIDUMP integrals?
Complementary to this question: How do the various programs read or write integrals in FCIDUMP format? which attempts to list all electronic structure packages that support the ...
- 33.1k
8
votes
1
answer
368
views
How do the various programs read or write integrals in FCIDUMP format?
The FCIDUMP format was created by Peter Knowles and Nick Handy circa 1989 and now allows many electronic structure software packages to interact with each other.
...
- 33.1k
17
votes
1
answer
246
views
How are one-/two- particle reduced density matrices printed in mainstream programs?
The FCIDUMP format is widely used for the communication of one- and two- body integrals. I wonder what formats are used for 1-/2-RDMs, which are important in many basis rotation or compression tasks.
...
- 1,066