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RTP gauges #2343

Merged
merged 49 commits into from
Oct 11, 2022
Merged

RTP gauges #2343

merged 49 commits into from
Oct 11, 2022

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mattiatj
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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
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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
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
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
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@mattiatj @fstein93