Commit f3dbc006 authored by Gregor Michalicek's avatar Gregor Michalicek

Add missing MT radii check in io/r_inpXML

parent f0c00daf
......@@ -43,6 +43,7 @@ SUBROUTINE r_inpXML(&
USE m_localsym
USE m_od_chisym
USE m_ylm
USE m_chkmt
USE m_convndim
USE m_dwigner
USE m_mapatom
......@@ -178,6 +179,13 @@ SUBROUTINE r_inpXML(&
INTEGER, ALLOCATABLE :: speciesLOEDeriv(:)
REAL, ALLOCATABLE :: speciesLOeParams(:), speciesLLOReal(:)
! Variables for MT radius testing:
REAL :: dtild1,kmax1,dvac1
LOGICAL :: l_test
INTEGER, ALLOCATABLE :: jri1(:), lmax1(:)
REAL, ALLOCATABLE :: rmt1(:), dx1(:)
EXTERNAL prp_xcfft_box
interface
......@@ -2092,6 +2100,16 @@ SUBROUTINE r_inpXML(&
noel(iType) = namat_const(atoms%nz(iType))
END DO
! Check muffin tin radii
ALLOCATE (jri1(atoms%ntype), lmax1(atoms%ntype))
ALLOCATE (rmt1(atoms%ntype), dx1(atoms%ntype))
l_test = .TRUE. ! only checking, dont use new parameters
CALL chkmt(atoms,input,vacuum,cell,oneD,l_gga,noel,l_test,&
kmax1,dtild1,dvac1,lmax1,jri1,rmt1,dx1)
DEALLOCATE (jri1,lmax1,rmt1,dx1)
! Read in enpara file iff available
l_enpara = .FALSE.
......
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