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

Merged

xuan112358 merged 22 commits intodeepmodeling:developfrom

xuan112358:deepks_base_sync

Sep 6, 2025

Commits on Jul 8, 2025

add parameter deepks_out_base, when it is not "none", use a new esolver type "Esolver_DoubleXC"
xuan112358
committed

Commits on Aug 1, 2025

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
xuan112358
committed
some output info which helps when debuging
xuan112358
committed

Commits on Aug 5, 2025

output files of deepks base; add some annotation for output
xuan112358
committed

Commits on Aug 26, 2025

fix bug of force output related to gevdm when deepks_scf = false but deepks_out_labels = 1
xuan112358
committed

Commits on Aug 29, 2025

fix the bug of gamma only related to smatrix_k, add some annotations
xuan112358
committed

Commits on Sep 3, 2025

Commits on Sep 5, 2025

Commits on Sep 6, 2025

Update doc for deepks_out_base
xuan112358
authored