Commit 71932854 authored by Henning Janssen's avatar Henning Janssen

Added error message if greensFunction was not defined in the input

parent 719f8189
......@@ -161,7 +161,7 @@ SUBROUTINE postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts
IF (atoms%n_u.GT.0) THEN
IF (input%secvar) CALL juDFT_error("LDA+U and sevcar not implemented",calledby ="postprocessInput")
IF (noco%l_mperp) CALL juDFT_error("LDA+U and l_mperp not implemented",calledby ="postprocessInput")
!IF (noco%l_mperp) CALL juDFT_error("LDA+U and l_mperp not implemented",calledby ="postprocessInput")
END IF
! Check lda+hia stuff
......@@ -192,19 +192,23 @@ SUBROUTINE postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts
IF (noco%l_soc.AND..NOT.noco%l_spav) CALL juDFT_warn("LDA+Hubbard1 with SOC and non averaged SOC potential not tested",calledby ="postprocessInput")
END IF
!greens function
IF(input%gf_elup.GT.1.0) CALL juDFT_warn("Cutoff for the Greens function calculation should never be higher"//&
"than 1htr above efermi",calledby="postprocessInput")
IF(input%gf_elup.LT.input%gf_ellow) CALL juDFT_error("Not a valid energy grid elup<ellow",calledby="postprocessInput")
!Maybe add check for dense enough grid
IF(ANY(atoms%gfelem(:atoms%n_gf)%l.LT.2)) CALL juDFT_warn("Green's function for s and p orbitals not tested",calledby="postprocessInput")
IF(ANY(atoms%gfelem(:atoms%n_gf)%l.GT.3)) CALL juDFT_warn("Green's function only implemented for l<3",calledby="postprocessInput")
IF(input%l_gfmperp.AND..NOT.(noco%l_noco.AND.noco%l_mperp)) CALL juDFT_error("Off-diagonal elements only in noco calculations with noco%l_mperp=T",calledby="postprocessInput")
DO i = 1, atoms%n_j0
IF(atoms%j0(i)%l_min.GT.atoms%j0(i)%l_max) CALL juDFT_error("Not a valid configuration for J0-calculation l_min>l_max", &
calledby="postprocessInput")
IF(atoms%j0(i)%l_eDependence.AND.input%gf_mode.NE.3) CALL juDFT_error("Energy dependence of J0 only available with contourDOS",calledby="postprocessInput")
ENDDO
IF(atoms%n_gf.GT.0) THEN
IF(input%gf_mode.EQ.0) CALL juDFT_error("You have specified no energy contour in the inp.xml file",&
hint="Please add the greensFunction element to the calulationSetup",calledby="postprocessInput")
IF(input%gf_elup.GT.1.0) CALL juDFT_warn("Cutoff for the Greens function calculation should never be higher"//&
"than 1htr above efermi",calledby="postprocessInput")
IF(input%gf_elup.LT.input%gf_ellow) CALL juDFT_error("Not a valid energy grid elup<ellow",calledby="postprocessInput")
!Maybe add check for dense enough grid
IF(ANY(atoms%gfelem(:atoms%n_gf)%l.LT.2)) CALL juDFT_warn("Green's function for s and p orbitals not tested",calledby="postprocessInput")
IF(ANY(atoms%gfelem(:atoms%n_gf)%l.GT.3)) CALL juDFT_warn("Green's function only implemented for l<3",calledby="postprocessInput")
IF(input%l_gfmperp.AND..NOT.(noco%l_noco.AND.noco%l_mperp)) CALL juDFT_error("Off-diagonal GF elements only in noco calculations with noco%l_mperp=T",calledby="postprocessInput")
DO i = 1, atoms%n_j0
IF(atoms%j0(i)%l_min.GT.atoms%j0(i)%l_max) CALL juDFT_error("Not a valid configuration for J0-calculation l_min>l_max", &
calledby="postprocessInput")
IF(atoms%j0(i)%l_eDependence.AND.input%gf_mode.NE.3) CALL juDFT_error("Energy dependence of J0 only available with contourDOS",calledby="postprocessInput")
ENDDO
ENDIF
! Check DOS related stuff (from inped)
......
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