Commit 9ed5ac7d authored by Matthias Redies's avatar Matthias Redies

save current state

parent 3bf5a36c
......@@ -247,6 +247,12 @@ subroutine save_kinED(xcpot, input, noco, stars, cell, sym)
character(len=1000) :: filename
call init_pw_grid(xcpot, stars, sym, cell)
call save_npy("kED_pw_rezi_sum.npy", &
xcpot%comparison_kinED_pw(1)%pw &
+ xcpot%comparison_kinED_pw(2)%pw &
+ xcpot%comparison_kinED_pw(3)%pw )
do dim_idx = 1,3
call pw_to_grid(xcpot, input%jspins, noco%l_noco, stars, cell, &
xcpot%comparison_kinED_pw(dim_idx)%pw, grad, tmp)
......
......@@ -82,6 +82,8 @@ CONTAINS
CALL pw_to_grid(xcpot, input%jspins, noco%l_noco, stars, &
cell, EnergyDen%pw, tmp_grad, ED_rs)
call save_npy("EnergyDen_rezi.npy", EnergyDen%pw)
DO js=1,SIZE(vtot_pw_norm,2)
DO i=1,stars%ng3
vTot_pw_norm(i,js)=vTot%pw(i,js) / stars%nstr(i)
......
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