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14 commits

Author SHA1 Message Date
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
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
866bbfbfee
TDDFT/Linear Response : Add GAPW/GAPW_XC and ADMM/GAPW options (#2200) 
* 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

* Fix memory leak and non-assocoated pointer argument
 2022-07-15 17:34:29 +02:00
Frederick Stein
98ecb99abb Adjust tolerances 2022-03-04 12:36:28 +01:00
Frederick Stein
5d3faeee29 Use Fypp to create code for 2nd derivatives XC automatically 
A commit introduced a bug with GAPW which is fixed, too.
More reasonable variable names
Switch POINTER to ALLOCATABLE
 2022-03-04 12:36:28 +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
Frederick Stein
549e906fee Refactor and extent WFC gradient and Linres code 
Refactor matrix treatment in WFC and Linres code
Refactor some communication routines in WFC
Refactor spin treatment in WFC
Use Linres routines for MP2 gradients
Add XC and ADMM kernel to MP2 gradients
Remove unused variables and dead code
Add gradient and stress tensor for double-hybrid functionals
 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