Commit 4c432f77 authored by Matthias Redies's avatar Matthias Redies

checkout develop

parent 5a88c24c
......@@ -310,30 +310,12 @@ CONTAINS
!write (*,*) "shape(grad%sigma) = ", shape(transpose(grad%sigma))
!write (*,*) "shape(grad%lapl) = ", shape(grad%laplace)
!kinEnergyDen_libXC = 0.3 * (3.0*pi_const**2)**(2./3.) * rh**(5./3.) &
!+ 1.0/72.0 * transpose(abs(grad%sigma))/rh &
!+ 1.0/6.0 * grad%laplace
!pkzb_zaehler = (1./8. * transpose(abs(grad%sigma))/rh)**2
!pkzb_nenner = kinEnergyDen_libxc**2
!pkzb_ratio = pkzb_zaehler/pkzb_nenner
!write (*,*) "pkzb ratio:"
!write (*,*) "min = ", minval(pkzb_ratio)
!write (*,*) "max = ", maxval(pkzb_ratio)
write (filename, '("kED_libxc_", I0.6, ".npy")') size(kinEnergyDen_libxc, dim=2)
call save_npy(filename, transpose(kinEnergyDen_libxc))
write (filename, '("sigma_", I0.6, ".npy")') size(grad%sigma, dim=2)
call save_npy(filename, grad%sigma)
!write (filename, '("pkzb_zaehler_", I0.6, ".npy")') size(kinEnergyDen_libxc, dim=1)
!call save_npy(filename, transpose(pkzb_zaehler))
!write (filename, '("pkzb_nenner_", I0.6, ".npy")') size(kinEnergyDen_libxc, dim=1)
!call save_npy(filename, transpose(pkzb_nenner))
!write (filename, '("pkzb_ratio_", I0.6, ".npy")') size(kinEnergyDen_libxc, dim=1)
!call save_npy(filename, transpose(pkzb_ratio))
exc = 0.0
excc = 0.0
call xc_f03_mgga_exc(xcpot%exc_func_x, SIZE(rh,1), TRANSPOSE(rh), grad%sigma, &
......
This diff is collapsed.
......@@ -27,29 +27,29 @@ CONTAINS
kinEnergyDen_RS = EnergyDen_RS - vTot_RS * den_RS
!if(is_pw) then
!call save_npy("pw_EnergyDen_RS.npy", EnergyDen_RS)
!call save_npy("pw_vTot_RS.npy", vTot_RS)
!call save_npy("pw_den_RS.npy", den_RS)
!call save_npy("pw_vTot_RSxdenRS.npy", vtot_RS*den_RS)
!call save_npy("pw_kinED_pw_schroeway.npy",kinEnergyDen_RS)
!else
!if(present(nsp) .and. present(atm_idx)) then
!!call save_npy("mt=" // int2str(atm_idx) // "_EnergyDen_RS.npy", &
!!get_radial_line(EnergyDen_RS,1,nsp))
!!call save_npy("mt=" // int2str(atm_idx) // "_vTot_RS.npy", &
!!get_radial_line(vTot_RS,1,nsp))
!!call save_npy("mt=" // int2str(atm_idx) // "_den_RS.npy", &
!!get_radial_line(den_RS,1,nsp))
!!call save_npy("mt=" // int2str(atm_idx) // "_vTot_RSxdenRS.npy", &
!!get_radial_line(vtot_RS*den_RS,1,nsp))
!!call save_npy("mt=" // int2str(atm_idx) // "_kinED_schroeway.npy", &
!!get_radial_line(kinEnergyDen_RS,1,nsp))
!call save_npy("mt=" // int2str(atm_idx) // "_den_RS.npy", den_RS)
!else
!write (*,*) "something not present"
!endif
!endif
if(is_pw) then
call save_npy("pw_EnergyDen_RS.npy", EnergyDen_RS)
call save_npy("pw_vTot_RS.npy", vTot_RS)
call save_npy("pw_den_RS.npy", den_RS)
call save_npy("pw_vTot_RSxdenRS.npy", vtot_RS*den_RS)
call save_npy("pw_kinED_pw_schroeway.npy",kinEnergyDen_RS)
else
if(present(nsp) .and. present(atm_idx)) then
call save_npy("mt=" // int2str(atm_idx) // "_EnergyDen_RS.npy", &
get_radial_line(EnergyDen_RS,1,nsp))
call save_npy("mt=" // int2str(atm_idx) // "_vTot_RS.npy", &
get_radial_line(vTot_RS,1,nsp))
call save_npy("mt=" // int2str(atm_idx) // "_den_RS.npy", &
get_radial_line(den_RS,1,nsp))
call save_npy("mt=" // int2str(atm_idx) // "_vTot_RSxdenRS.npy", &
get_radial_line(vtot_RS*den_RS,1,nsp))
call save_npy("mt=" // int2str(atm_idx) // "_kinED_schroeway.npy", &
get_radial_line(kinEnergyDen_RS,1,nsp))
call save_npy("mt=" // int2str(atm_idx) // "_den_RS.npy", den_RS)
else
write (*,*) "something not present"
endif
endif
#else
CALL juDFT_error("MetaGGA require LibXC",hint="compile Fleur with LibXC (e.g. by giving '-external libxc' to ./configure")
#endif
......
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