Skip to content

RTP gauges #2343

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom
Merged
fstein93 merged 49 commits into from
Oct 11, 2022
Merged

RTP gauges #2343

fstein93 merged 49 commits into from
Oct 11, 2022

Conversation

@mattiatj
Copy link
Contributor

@mattiatj mattiatj commented Oct 10, 2022

RTP: Velocity gauge and magnetic delta pulse.

  • Refactoring of the delta pulse routine
  • Imaginary part of density matrix and KS matrix as kpoint_transitional_type

@fstein93
Copy link
Contributor

fstein93 commented Oct 11, 2022

Sorry, my PR has caused some conflicts. I have shifted the pw_p_type to pw_type where possible. Can you do a rebase (git fetch origin && git rebase -i origin/master then fix, then git push --force upstream, no need to close the PR)?

mattiatj added 29 commits October 11, 2022 13:26
@mattiatj
Add bare routines for velocity gauge rtp
8e061d0
@mattiatj
RTP-VG for all-electron (no pseudo potentials yet)
80390f8
@mattiatj
add routine for nl term
9e150bd
@mattiatj
allocate, deallocate exp. integrals
c599dc8
@mattiatj
add .fortls to .gitignore
fbec593
@mattiatj
calculate cos and sine sap integrals for exponential
049a5e6
@mattiatj
OMP parallelization of integrals
a7de486
@mattiatj
assemble gauge term, something still wrong
1c8d45d
@mattiatj
fixed indexing for integrals
512226b
@mattiatj
add nl gauge term to ks matrix
7520643
@mattiatj
omp parallelization
11a7db6
@mattiatj
only 1 dbcsr_addition for quadratic term
159afc8
@mattiatj
only 1 dbcsr_addition for quadratic term
02a37a4
@mattiatj
fix some inconsistency
d8f2ef7
@mattiatj
fix out of bounds error
78e5d06
@mattiatj
debug options for the individual terms
5e4b90a
@mattiatj
change reference point for nl term to pseudized atom
bc90106
@mattiatj
adapt some factors
4915ef9
@mattiatj
new banner, correct sign, do not use non-gauge corrected term by default
a753205
@mattiatj
add nl gauge term to matrix_h_kp instead of matrix_ks
31499cc
@mattiatj
anti-symmetric initialization of imaginary part of ks matrix also dur…
d508e6e 
…ing mixing
@mattiatj
make matrix_ks_im a kpoint_transitional_type
8b4376d
@mattiatj
make rho_ao_im a kpoint_transitional_type and adapt allocations for r…
17427bf 
…ho_ao_im and matrix_ks_im
@mattiatj
add matrix_h_im as kpoint_transitional_type and add to matrix_ks_im i…
e84ab52 
…f necessary; subtract non-gauge transformed term if necessary
@mattiatj
initiate eps_ppnl
15b726f
@mattiatj
simplify doing the gauge transform of nl term or not
b282b40
@mattiatj
change sign of gauge transformation
7b0c25b
@mattiatj
add delta pulse with DFPT in length representation
d77a88b
@mattiatj
print expectation values of nl commutators separately
bdef81e
mattiatj added 19 commits October 11, 2022 13:30
@mattiatj
change format specifiers for multipole moments to D16.8
908ca31
@mattiatj
make pretty
762cbbd
@mattiatj
rebase, make pretty, calculate mag mom as anti-symmetric
9024ed1
@mattiatj
make pretty
514a986
@mattiatj
release matrix_ks_im as k-point transitional type
2dd20f2
@mattiatj
re-calculate and subtract core_ppnl only if necessary, make gauge tra…
f474a12 
…nsformation of non-local part default
@mattiatj
refactor delta-pulse code and add warnings for PBC
cf91db3
@mattiatj
remove debug input parameters, adapt .gitignore
7b9d32e
@mattiatj
fix deallocation
6d426ef
@mattiatj
add linear magnetic delta pulse
3b2caa1
@mattiatj
correct sign of magnetic dipole moment contributino
b54d8a5
@mattiatj
use distributed refpoint for [r,V_nl] in periodic systems
ddf7d82
@mattiatj
add regetests for lenrep/magnetic delta pulse and velocity gauge
aa681e8
@mattiatj
add counter for rtp step in output and keep maxsteps consistent after…
7fb06d1 
… restarts
@mattiatj
fixes after rebase
899de22
@mattiatj
add COM_NL .FALSE. to delta-pulse regtests for consistency with previ…
bb5a94d 
…ous result
@mattiatj
add references
1af570a
@mattiatj
change format specifier to exponential notation
55dd204
@mattiatj
fix allocation for non-local moment integrals
5134514
@fstein93 fstein93 merged commit e64daf4 into cp2k:master Oct 11, 2022
@mattiatj mattiatj deleted the rtp-gauges branch October 12, 2022 13:44
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Reviewers

No reviews

Assignees

No one assigned

Labels

None yet

Projects

None yet

Milestone

No milestone

Development

Successfully merging this pull request may close these issues.

2 participants

@mattiatj @fstein93