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Feature: Add deepks_out_base to support simultaneous output of numpy files of base and target functionals #6483

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Merged
merged 22 commits into from
Sep 6, 2025
Merged

Feature: Add deepks_out_base to support simultaneous output of numpy files of base and target functionals #6483

merged 22 commits into from
Sep 6, 2025

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@xuan112358 xuan112358 commented Sep 5, 2025 •
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  • Add a new parameter deepks_out_base and a new esolver "Esolver_DoubleXC". The parameter deepks_out_freq_elec should be used along with deepks_out_base.
  • Support simultaneous output of numpy files of base and target functionals, all according to output charge density, not after charge mixing!
  • The SCF process remains identical to that using only the target functional, with the exception of additional outputs from the base functional.
  • Support output of total energy, Hamiltonian matrix, atomic force and stress.
  • Update tests of deepks_out_freq_elec

xuan112358 added 16 commits July 8, 2025 18:09
@xuan112358
add parameter deepks_out_base, when it is not "none", use a new esolv…
d86f77d 
…er type "Esolver_DoubleXC"
@xuan112358
Modify Esolver_DoubleXC to calculate ebase,hbase,obase of output char…
38df9fd 
…ge density (not charge density after charge mixing). Force to use deepks_out_freq_elec along with deepks_out_base
@xuan112358
some output info which helps when debuging
73c3d6d
@xuan112358
output files of deepks base; add some annotation for output
b2fbadd
@xuan112358
fix bug of force output related to gevdm when deepks_scf = false but …
ee89934 
…deepks_out_labels = 1
@xuan112358
fix the bug of gamma only related to smatrix_k, add some annotations
252b1cc
@xuan112358
update annotation
325bd4f
@xuan112358
add conditions for p_hamit->refresh
7aeb1fa
@xuan112358
output force and stress base also in DeePKS_Labels_Elec
23529a1
@xuan112358
revert changes to INPUT in test
635f7c4
@xuan112358
modify test for deepks_out_base
c074232
@xuan112358
Merge branch 'develop' into deepks_base_sync
072ac71
@xuan112358
Revert "some output info which helps when debuging" to delete output …
a2a9a2f 
…information

This reverts commit 73c3d6d.
@xuan112358
Merge branch 'develop' into deepks_base_sync
462a052
@xuan112358
remove some output info for debugging in esolver_double_xc
0322068
@xuan112358
add some anotation for out_mat_hs used along with deepks_out_base
8f49425
ErjieWu
ErjieWu reviewed Sep 6, 2025
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ErjieWu
ErjieWu approved these changes Sep 6, 2025
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LGTM.

@mohanchen mohanchen added Features Needed The features are indeed needed, and developers should have sophisticated knowledge Machine Learning Issues related to the DeePKS Refactor Refactor ABACUS codes labels Sep 6, 2025
@xuan112358 xuan112358 enabled auto-merge (squash) September 6, 2025 05:34
@xuan112358 xuan112358 merged commit d71661d into deepmodeling:develop Sep 6, 2025
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kluonj pushed a commit to kluonj/abacus-develop that referenced this pull request Sep 28, 2025
@xuan112358
Feature: Add deepks_out_base to support simultaneous output of numpy …
4baa8af 
…files of base and target functionals (deepmodeling#6483)

* add parameter deepks_out_base, when it is not "none", use a new esolver type "Esolver_DoubleXC"

* Modify Esolver_DoubleXC to calculate ebase,hbase,obase of output charge density (not charge density after charge mixing). Force to use deepks_out_freq_elec along with deepks_out_base

* some output info which helps when debuging

* output files of deepks base; add some annotation for output

* fix bug of force output related to gevdm when deepks_scf = false but deepks_out_labels = 1

* fix the bug of gamma only related to smatrix_k, add some annotations

* update annotation

* add conditions for p_hamit->refresh

* output force and stress base also in DeePKS_Labels_Elec

* revert changes to INPUT in test

* modify test for deepks_out_base

* Revert "some output info which helps when debuging" to delete output information

This reverts commit 73c3d6d.

* remove some output info for debugging in esolver_double_xc

* add some anotation for out_mat_hs used along with deepks_out_base

* add esolver_double_xc in Makefile.Objects

* Add deepks_out_base to input-main.md

Added documentation for deepks_out_base parameter.

* add ifdef for __MLALGO in esolver_double_xc, in case of not compiling with MLALGO

* Update doc for deepks_out_base
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@ErjieWu ErjieWu ErjieWu approved these changes

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