Commit ccb6b35e authored by Matthias Redies's avatar Matthias Redies

improve debugging

parent dd981b4f
...@@ -51,7 +51,7 @@ CONTAINS ...@@ -51,7 +51,7 @@ CONTAINS
IF (noco%l_mtnocoPot) CALL rotate_mt_den_from_local(atoms,sphhar,sym,denRot,vtot) IF (noco%l_mtnocoPot) CALL rotate_mt_den_from_local(atoms,sphhar,sym,denRot,vtot)
ENDIF ENDIF
!write (*,*) "Set vTot to zero in vgen_finalize()" !write (*,*) "Set vTot%is to zero in vgen_finalize()"
!vTot%pw_w = 0.0 !vTot%pw_w = 0.0
!vTot%pw = 0.0 !vTot%pw = 0.0
......
...@@ -25,32 +25,31 @@ CONTAINS ...@@ -25,32 +25,31 @@ CONTAINS
#ifdef CPP_LIBXC #ifdef CPP_LIBXC
REAL, PARAMETER :: eps = 1e-15 REAL, PARAMETER :: eps = 1e-15
!implicit allocation
kinEnergyDen_RS = EnergyDen_RS - vTot_RS * den_RS kinEnergyDen_RS = EnergyDen_RS - vTot_RS * den_RS
if(is_pw) then !if(is_pw) then
call save_npy("pw_EnergyDen_RS.npy", EnergyDen_RS) !call save_npy("pw_EnergyDen_RS.npy", EnergyDen_RS)
call save_npy("pw_vTot_RS.npy", vTot_RS) !call save_npy("pw_vTot_RS.npy", vTot_RS)
call save_npy("pw_den_RS.npy", den_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_vTot_RSxdenRS.npy", vtot_RS*den_RS)
call save_npy("pw_kinED_pw_schroeway.npy",kinEnergyDen_RS) !call save_npy("pw_kinED_pw_schroeway.npy",kinEnergyDen_RS)
else !else
if(present(nsp) .and. present(atm_idx)) then !if(present(nsp) .and. present(atm_idx)) then
!call save_npy("mt=" // int2str(atm_idx) // "_EnergyDen_RS.npy", & !!call save_npy("mt=" // int2str(atm_idx) // "_EnergyDen_RS.npy", &
!get_radial_line(EnergyDen_RS,1,nsp)) !!get_radial_line(EnergyDen_RS,1,nsp))
!call save_npy("mt=" // int2str(atm_idx) // "_vTot_RS.npy", & !!call save_npy("mt=" // int2str(atm_idx) // "_vTot_RS.npy", &
!get_radial_line(vTot_RS,1,nsp)) !!get_radial_line(vTot_RS,1,nsp))
!call save_npy("mt=" // int2str(atm_idx) // "_den_RS.npy", & !!call save_npy("mt=" // int2str(atm_idx) // "_den_RS.npy", &
!get_radial_line(den_RS,1,nsp)) !!get_radial_line(den_RS,1,nsp))
!call save_npy("mt=" // int2str(atm_idx) // "_vTot_RSxdenRS.npy", & !!call save_npy("mt=" // int2str(atm_idx) // "_vTot_RSxdenRS.npy", &
!get_radial_line(vtot_RS*den_RS,1,nsp)) !!get_radial_line(vtot_RS*den_RS,1,nsp))
!call save_npy("mt=" // int2str(atm_idx) // "_kinED_schroeway.npy", & !!call save_npy("mt=" // int2str(atm_idx) // "_kinED_schroeway.npy", &
!get_radial_line(kinEnergyDen_RS,1,nsp)) !!get_radial_line(kinEnergyDen_RS,1,nsp))
call save_npy("mt=" // int2str(atm_idx) // "_den_RS.npy", den_RS) !call save_npy("mt=" // int2str(atm_idx) // "_den_RS.npy", den_RS)
else !else
write (*,*) "something not present" !write (*,*) "something not present"
endif !endif
endif !endif
#else #else
CALL juDFT_error("MetaGGA require LibXC",hint="compile Fleur with LibXC (e.g. by giving '-external libxc' to ./configure") CALL juDFT_error("MetaGGA require LibXC",hint="compile Fleur with LibXC (e.g. by giving '-external libxc' to ./configure")
#endif #endif
......
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