Comments (1)
lcyyork
commented on August 25, 2024
Yes, it is a bug of using DETCI in MCSCF_2STEP. The MCSCF_2STEP is trying to read the previous DETCI results as starting guess for Davidson-Liu. I thought I turned it off in the master because the procedure is not yet working.
What I did is simple. The DL solver just use the wave functions from the previous orbital optimization step. This means that the DL guess size is equal to the number of roots.
I am uncertain why it is not working. Perhaps it is the phase of orbital or CI is not fixed. It could also be the guess size now becomes too small. A better approach is probably copying the wave functions from the previous step to the current set of guesses and then orthogonalizing the guesses against the old wave functions.
from forte.
Related Issues (20)
- forte error HOT 1
- Weird wavefunction when doing DSRG-MRPT3 HOT 1
- Forte Compilation Error due to DF RMP2 HOT 5
- Fix test cases (10) after DIIS update HOT 1
- PySCF Integral Interface
- Check Forte Keywords Documented
- Installing forte - cmake configuration from psi4 HOT 3
- Fix finite difference
- Investigate test aci-dsrg-mrpt2-5
- Unable to compile the package. HOT 1
- ExternalActiveSpaceSolver improvements
- Improve the TDCI code
- `ExternalActiveSpaceSolver` orbital ordering in integral format
- Generating cube files from Forte wavefunctions HOT 2
- Import Error: /opt/source/forte/forte/_forte.cpython-39-x86_64-linux-gnu.so: undefined symbol:zheev HOT 1
- Compiling problem HOT 1
- ACI disabled in the PSI-4 plugin? HOT 1
- make_active_space_ints produces segmentation fault HOT 3
- Forte proofs corrections HOT 20
- DMRG tests not passing in GHA but passing locally HOT 3
Recommend Projects
-
React
A declarative, efficient, and flexible JavaScript library for building user interfaces.
-
Vue.js
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
-
Typescript
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
-
TensorFlow
An Open Source Machine Learning Framework for Everyone
-
Django
The Web framework for perfectionists with deadlines.
-
Laravel
A PHP framework for web artisans
-
D3
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
-
Recommend Topics
-
javascript
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
-
web
Some thing interesting about web. New door for the world.
-
server
A server is a program made to process requests and deliver data to clients.
-
Machine learning
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
-
Visualization
Some thing interesting about visualization, use data art
-
Game
Some thing interesting about game, make everyone happy.
Recommend Org
-
Facebook
We are working to build community through open source technology. NB: members must have two-factor auth.
-
Microsoft
Open source projects and samples from Microsoft.
-
Google
Google ❤️ Open Source for everyone.
-
Alibaba
Alibaba Open Source for everyone
-
D3
Data-Driven Documents codes.
-
Tencent
China tencent open source team.
from forte.