BigDFT Hamiltonian building

Asked by Mamy-Rivo

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
Solved:
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Best Thierry Deutsch (thierry-deutsch) said :
#1

Dear Mamy,

 The file cluster.f90 contains the self-consistent cycle. hpsiortho.f90 as indicated by the name is the application of the Hamiltonian.
For more information, read the BigDFT reference article (JCP, 129 014109 (2008)) carefully and look at the source.

All main quantities are defined in modules (bidft/src/modules).

All the best, Thierry

Revision history for this message
Mamy-Rivo (shimumass) said :
#2

Thanks Thierry Deutsch, that solved my question.