Juerg Hutter
467dd45610
Native implementation for xTB spin polarisation ( #5611 )
2026-07-22 09:57:20 +02:00
xysun
a0df33dd6a
Add MACE support interface ( #5580 )
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Co-authored-by: Ole Schütt <ole@schuett.name>
2026-07-20 23:42:41 +02:00
SY Wang
2c97d88377
(P)DOS: Restore default behavior of output data ( #5564 )
2026-07-13 16:22:13 +02:00
HE Zilong
d2d9c0e403
Docs: write build timstamp to page footer, link past releases in CP2K_INPUT, add acronyms, add notes about NaN/Inf, edit convergence.md ( #5579 )
2026-07-13 10:55:09 +02:00
Stefano Battaglia
ad1d558f05
refactor: Remove OneDFT branding from GauXC interface ( #5563 )
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Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
2026-07-10 09:05:04 +02:00
HE Zilong
3c427e6f4d
Docs: add troubleshooting.md, convergence.md, CONTRIBUTING.md symbolic link, and contributions to changelog ( #5522 )
2026-07-10 08:59:09 +02:00
SY Wang
dd16820ba1
Docs: Clarify Wannier90 SCF MO reuse requirements ( #5531 )
2026-07-06 11:10:43 +02:00
Max Graml
bfcb1ea1d6
BSE: update references ( #5515 )
2026-07-03 11:19:09 +02:00
SY Wang
9fc3e74bfe
Reorganize dependency and electronic-structure documentation ( #5481 )
2026-07-01 13:23:20 +02:00
SY Wang
23252ab802
Revise k-points documentation ( #5435 )
2026-06-24 18:08:30 +02:00
Vahideh Alizadeh
9dda3dd524
update xTB documentation ( #5383 )
2026-06-12 17:39:13 -06:00
SY Wang
1425815bee
Add documentation of MO output ( #5370 )
2026-06-12 15:06:33 +02:00
HE Zilong
b4b5edf373
Expand documentation on MD and opt; add "Foreword and FAQ" ( #5337 )
2026-06-07 13:35:41 +02:00
SY Wang
78a7633e0d
Reorganize electronic-structure analysis docs ( #5341 )
2026-06-03 14:28:43 +02:00
SY Wang
49523fb0eb
Nest PDOS controls inside DOS print section and add documentation ( #5335 )
2026-06-02 11:40:05 +02:00
HE Zilong
71c7144468
Fix some format and convention of WRITE statements in cp_lbfgs.F ( #5324 )
2026-05-31 14:38:29 +02:00
HE Zilong
3274ff38b0
Expose LBFGS print control as input keyword, increase default verbosity, and expand document for optimization ( #5274 )
2026-05-26 11:05:23 +02:00
Ole Schütt
9fc00bd92e
Motion: Add citation for BFGS model Hessian ( #5286 )
2026-05-26 00:10:40 +02:00
SY Wang
c1bf2799a1
Rewrite documentation of molecular dynamics and structure optimization ( #5240 )
2026-05-22 23:34:00 +02:00
Dynamics of Condensed Matter
daf821cd15
Reuse symmetry-reduced SCF MOs in the Wannier90 k-point export (H. Mirhosseini)
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Reuse symmetry-reduced SCF MOs in the Wannier90 k-point export.
2026-05-17 18:30:20 +02:00
Dynamics of Condensed Matter
42dbd02aed
Wannier90: export SCF k-point meshes ( #5179 )
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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-05-13 01:08:59 +02:00
Dynamics of Condensed Matter
02caa0904f
Extend k-point symmetry backends to closed GENERAL sets ( #5173 )
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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-05-13 00:19:52 +02:00
Dynamics of Condensed Matter
c92e8381f7
docs: add Quickstep getting-started material ( #5100 )
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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-04-26 12:02:00 +02:00
Augustin Bussy
f664ec648c
Updates to RI-HFXk docs
2026-03-31 13:34:48 +02:00
Shridhar Shanbhag
0498dc7f2d
Ehrenfest.md and qs_moments ( #5019 )
2026-03-27 14:46:43 +01:00
Stepan Marek
391a3b0a11
RTBSE : Output readability ( #5014 )
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Co-authored-by: Štěpán Marek <stepan.marek@physik.uni-regensburg.de>
2026-03-27 10:56:55 +01:00
André Nyberg Borrfors
482f4e8cbe
update RTP/EMD docs ( #4990 )
2026-03-23 16:44:07 +01:00
Ole Schütt
7765b1ffe2
Docs: Temporary fix for broken link in ehrenfest.md ( #4984 )
2026-03-21 21:06:34 +01:00
Gabriele Tocci
ab353c7fcf
force_fields: Unify and upgrade NequIP and Allegro interfaces ( #4898 )
2026-03-03 16:41:12 +01:00
Ole Schütt
f66d47d961
Docs: Fix references in tddft.md ( #4899 )
2026-03-03 11:28:52 +01:00
Luis I Hernández Segura
223abcc058
Added more info for spinflip TDDFPT manual and updated citations ( #4883 )
2026-03-02 12:32:33 +01:00
Ole Schütt
4e03334606
precommit: Update Python packages and re-format
2026-02-24 17:11:52 +01:00
BelizSertcan
4672866f5b
Vibronic spectroscopy post-processing tools
2025-12-10 18:16:03 +01:00
Juerg Hutter
552e9fd4d1
Restricted Space Excitations for TDDFPT ( #4560 )
2025-11-27 10:36:19 +01:00
Stepan Marek
5ef3a49d68
RT-TDDFT+RT-BSE : Fourier Transform Outputs ( #4527 )
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Co-authored-by: Štěpán Marek <stepan.marek@physik.uni-regensburg.de>
2025-11-12 16:36:34 +01:00
Max Graml
b5558c7a53
BSE: update H2 example in manual
2025-10-13 13:41:03 +02:00
zc62
63a7c4bee4
CNEO documentation
2025-09-03 10:35:28 +02:00
Harald Forbert
1513aefda2
add ace support
2025-05-06 08:32:16 +02:00
Stepan Marek
32401ac82c
RTBSE : Change of input structure
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More than one FT is carried out in the code, so the global FT parameters were moved to the &RTBSE section in the input. Also, allowed for more than one element of polarizability to be printed out.
2025-03-05 22:48:23 +01:00
BelizSertcan
1924960361
fix outdated libxc usage in xas docs
2025-02-19 13:47:59 +01:00
Stepan Marek
26096efc00
RTBSE - Code and Input structure
2025-01-31 11:21:43 +01:00
Max Graml
8d6c72d63a
adjust recommendation for GW flavor
2025-01-20 14:15:33 +01:00
Ole Schütt
31acbd8641
Docs: Add more acronyms and empty k-point page
2025-01-08 22:43:56 +01:00
Max Graml
e271e86bc0
adjust links for gw examples in manual
2025-01-08 10:00:05 +01:00
Ole Schütt
8535040288
Docs: Fix diagram in methods/dft/gpw.md
2024-12-28 14:05:07 +01:00
Ole Schütt
02861f8d08
Docs: Intro text and flowchart to GPW page
2024-12-21 17:25:14 +01:00
Max Graml
5b22e8b240
BSE: Minor changes for spectra
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- add computation and printing of photoabsorption cross section
- improve handling of BSE calculations where PERIODIC XYZ is invoked
2024-12-17 10:53:13 +01:00
Max Graml
15f7139ffc
BSE: Add more options for setup of Casida equation
2024-12-06 11:52:36 +01:00
Max Graml
4dc10b3491
BSE: new features and update manual ( #3781 )
2024-11-20 16:34:36 +01:00
Stepan Marek
2e877d3805
RTBSE : Documentation update
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Expanded on some concepts in the documentation and added snippets of example output.
Also harmonized the contents with the review paper which is in preparation.
2024-10-11 10:59:44 +02:00
