BigDFT Hamiltonian building
Hi everyone,
I am a new user of BigDFT and a new comer on this website.
Whoever you are, I am very glad to join you. I hope that we will
help each other. And thank you for welcoming me. As I said, I am
a new user of BigDFT and I am trying to understand this code,
especially the "Self-Consistent Cycle" and the "Wavefunctions from PSP Atomic
Orbitals Initialization" tags in the log.yaml when using the traditional DFT.
And if you do not mind, dear friends, your explanations would really help me
to faster understand this code. I especially looked at the routines "cluster.f90"
and "hpsiortho.f90", but it is a little bit hard for me to understand. So here is my questions:
- In the "Wavefunctions from PSP Atomic Orbitals Initialization" tag, what is the quantity
(vector? or matrix? or pointer?) which refers to the Input Hamiltonian which corresponds
to the number of orbitals?
- In the "Self-Consistent Cycle" tag, what are those quantities which refer to the Hamiltonian
and to the density matrix which also correspond to the number of orbitals?
Thank you for any explanation. I appreciate.
Best regards.
Question information
- Language:
- English Edit question
- Status:
- Solved
- For:
- BigDFT Edit question
- Assignee:
- Thierry Deutsch Edit question
- Solved by:
- Thierry Deutsch
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