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9 commits

Author SHA1 Message Date
SY Wang
290501bb7f
Libxc 7.0.0 -> 7.1.1 (#5607) 2026-07-20 17:55:05 +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
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
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