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13 commits

Author SHA1 Message Date
Juerg Hutter
467dd45610
Native implementation for xTB spin polarisation (#5611) 2026-07-22 09:57:20 +02:00
Ole Schütt
3d0b1c90e6 Tests: Convert TEST_TYPES to matchers.py 2025-03-01 19:07:38 +01:00
Ole Schütt
2b6ea54d62 Format all input files 2023-12-18 22:41:19 +01:00
Frederick Stein
baad364192 Accelerate some of the regtests 2023-01-18 13:55:32 +01:00
Juerg Hutter
10874d4d35
GAPW ADMM Linres: bugfixes (#2371) 
* Bug fix for GAPW xc 2nd derivatives (GGA)

* Bug fix GAPW ADMM linres Kernel, add regtests

* Pretty

* Adjust regtests

* Speedup regtests
 2022-10-25 20:29:49 +02:00
Juerg Hutter
cea20fb160
GAPW: towards response and TDDFT forces (#2345) 
* TDDFT RHS of CPHF equation using GAPW
Refectoring of ks_ref_potential and exstate_type

* TDDFT GAPW forces: RHS CPHF and direct forces

* Further GAPW/TDDFT Gradient terms
ADMM Slater X correction

* Update to new pointer scheme

* Remove duplicated code and debug statements

* Pretty

* update data

* Deallocate PW structure from qs_vxc in ks_reference

* Get rid of memory leaks

* rebase
 2022-10-13 17:06:19 +02:00
Juerg Hutter
00065fbbfa
Optionally switch off ADMM XC correction in TDDFPT kernel (#2205) 
* GAPW_XC bug fix for linear response

* GAPW/GAPW_XC linear response refactoring

* Prettify and update regtests

* Remove filter and adjust regtest value

* Pretty

* Linear response for ADMM/GAPW

* TDDFT/ADMM/GAPW excitation energies. More regtests. Some refactoring.

* Merge with upstream

* Optionally switch off ADMM XC correction in TDDFPT kernel
 2022-07-16 19:47:41 +02:00
Juerg Hutter
a938171505
TDDFT Forces (beta version) (#1670) 
* Excited state forces: input and flow logic

Collect all density matrix type routines into qs_density_matrices

TDDFPT with kernel = NONE

* TDA dipole moments

Kernel forces LSD

Triplet case (forces)

* Further work on TDDFPT forces (ADMM part)

* Hybrid functinal TDDFPT forces with regtests

* HFX/ADMM (ground state) TDDFT forces + regtests

HFX/ADMM kernel forces (w/o correction term) + regtests

* ADMM X correction TDA forces + regtests

* Towards xTB/sTDA forces + regtests

* TB excited state dipoles

* xTB/sTDA excited state dipoles + regtests

* xTB/sTDA Ewald forces + regtests

* HFX/ADMM functional simplifications, many new regtests

* Hybrid functionals polarizability tests activated

* Resolve merge conflicts
Reduce regtest times

* Merge codes Harris forces and TDDFT forces
 2021-10-11 18:13:50 +02:00
Frederick Stein
9f1e18e4d1 Fix thresholds 2021-09-22 13:54:14 +02:00
Frederick Stein
502f449b0a Reduce runtime of regtests, add missing regtests directories 2021-09-21 19:24:41 +02:00
Ole Schütt
6a330cddb3 Remove tabs and trailing spaces 2021-03-11 20:06:46 +01:00
Ole Schütt
a42c4d12de do_regtest: Make reference values mandatory 2020-01-28 12:07:44 +01:00
Juerg Hutter
8a724e3728
Response properties and Harris functionals (#706) 
* Energy Correction moved to DFT section, new regtests

Towards Harris Functional Forces

Harris force: CPKS equations

Harris Forces Debug Code

Harris functional + external field and dipole

Harris forces: refactoring, CPKS solver

* Response: HFX and ADMM-HFX

Linear response: HFX and ADMM

* Debug Linres regtest adjustments

* Refactoring of hfx_derivatives: from mp2 specific to response

* Harris: HFX+ADMM ground state (1. part)

Harris forces for ADMM (not debugged)

* Harris functional using linear scaling methods

* Harris: solver and MAO
 2020-01-06 21:34:36 +01:00