Line data    Source code

       1             : !--------------------------------------------------------------------------------
       2             : ! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
       3             : ! This file is part of FLEUR and available as free software under the conditions
       4             : ! of the MIT license as expressed in the LICENSE file in more detail.
       5             : !--------------------------------------------------------------------------------
       6             : 
       7             : MODULE m_nocoInputCheck
       8             : 
       9             :    CONTAINS
      10             : 
      11          26 :    SUBROUTINE nocoInputCheck(atoms,input,sym,vacuum,noco)
      12             : 
      13             :       USE m_juDFT
      14             :       USE m_constants
      15             :       USE m_types_atoms
      16             :       USE m_types_input
      17             :       USE m_types_sym
      18             :       USE m_types_vacuum
      19             :       USE m_types_noco
      20             :       USE m_sssym
      21             : 
      22             :       IMPLICIT NONE
      23             : 
      24             :       TYPE(t_atoms),  INTENT(IN)    :: atoms
      25             :       TYPE(t_input),  INTENT(IN)    :: input
      26             :       TYPE(t_sym),    INTENT(IN)    :: sym
      27             :       TYPE(t_vacuum), INTENT(IN)    :: vacuum
      28             :       TYPE(t_noco),   INTENT(IN)    :: noco
      29             : 
      30             :       INTEGER itype
      31          26 :       LOGICAL l_relax_any,error(sym%nop)
      32             : 
      33             : !---> make sure second variation is switched off
      34          26 :       IF (input%secvar) THEN
      35           0 :          WRITE (oUnit,*) 'This non-collinear version of the flapw program'
      36           0 :          WRITE (oUnit,*) 'cannot be used with the second variation!!'
      37           0 :          CALL juDFT_error("Second variation cannot be used!!!" ,calledby="nocoInputCheck")
      38             :       END IF
      39             : 
      40             : !---> make sure histogram method is used
      41          26 :       IF (input%bz_integration==BZINT_METHOD_GAUSS) THEN
      42           0 :          WRITE (oUnit,*) 'This non-collinear version of the flapw program'
      43           0 :          WRITE (oUnit,*) 'cannot be used with the Gaussian smearing for '
      44           0 :          WRITE (oUnit,*) 'the Brillouin zone integration!!'
      45           0 :          WRITE (oUnit,*) 'Please use the histogram method.'
      46           0 :          CALL juDFT_error("Only histogram Brillouin zone integration can be used!!!",calledby ="nocoInputCheck")
      47             :       END IF
      48             : 
      49             : !---> make sure force is switched off
      50          26 :       IF (input%l_f) THEN
      51           0 :          WRITE (oUnit,*) 'This non-collinear version of the flapw program'
      52           0 :          WRITE (oUnit,*) 'does not support force calculations.'
      53           0 :          CALL juDFT_error("force calculations not supported!!!",calledby="nocoInputCheck")
      54             :       END IF
      55             : 
      56             : 
      57             : !---> make sure starcoeff is switched off
      58             : !      IF (starcoeff) THEN
      59             : !         WRITE (oUnit,*) 'This non-collinear version of the flapw program'
      60             : !         WRITE (oUnit,*) 'does not support starcoefficients output.'
      61             : !     CALL juDFT_error("starcoefficients output (for STM) cannot be !!!"
      62             : !     generated
      63             : !      ENDIF
      64             : 
      65             : !---> make sure coretails are switched off
      66          26 :       IF (input%ctail) THEN
      67           0 :          WRITE (oUnit,*) 'This non-collinear version of the flapw program'
      68           0 :          WRITE (oUnit,*) 'cannot be used with the coretail option!! '
      69           0 :          CALL juDFT_error("Coretail option cannot be used!!!",hint="Set /calculationSetup/coreElectrons/@ctail to F in the FLEUR input file.",calledby="nocoInputCheck")
      70             :       END IF
      71             : 
      72             : !---> make sure that moments are not relaxed and constrained
      73          62 :       l_relax_any = any(noco%l_alignMt.and.noco%l_constrained)
      74          26 :       IF (l_relax_any) THEN
      75           0 :          WRITE (oUnit,*)'The relaxation of the moment is switched on for at'
      76           0 :          WRITE (oUnit,*)'least one atom. At the same time the constrained'
      77           0 :          WRITE (oUnit,*)'moment option has been switched on!!!'
      78           0 :         CALL juDFT_error("You can not constrain and relax a magnetic moment simultaniously")
      79             :       ENDIF
      80             : !---> make sure that perp. component of mag. is calculated if needed
      81          62 :       IF ( (l_relax_any .or. any(noco%l_constrained)) .and. (.not. noco%l_mperp) ) THEN
      82           0 :          WRITE (oUnit,*)'The relaxation of the moment is switched on for at'
      83           0 :          WRITE (oUnit,*)'least one atom or the constrained moment option is'
      84           0 :          WRITE (oUnit,*)'switched on. In either case, you need to set'
      85           0 :          WRITE (oUnit,*)'l_mperp=T !!'
      86           0 :          CALL juDFT_error("Stop: Set l_mperp = T to relax or constrain the moments!!",calledby ="nocoInputCheck")
      87             :       ENDIF
      88             : !---> make sure l_constr is switched off in the case of spin spirals
      89          62 :       IF (any(noco%l_constrained) .and. noco%l_ss) THEN
      90           0 :          WRITE (oUnit,*)'The constraint moment option is not implemeted'
      91           0 :          WRITE (oUnit,*)'for spin spirals.'
      92           0 :          CALL juDFT_error("Stop: constraint not implemented for spin spirals!!",calledby ="nocoInputCheck")
      93             :       ENDIF
      94             : 
      95             :       IF((any(noco%l_unrestrictMT).OR.any(noco%l_spinoffd_ldau)) &
      96          85 :          .AND.atoms%n_hia+atoms%n_u>0.AND.sym%nop.NE.1) THEN
      97           0 :          CALL juDFT_warn("LDA+U and FullyFullyNoco with symmetries is not correctly implemented at the moment",calledby="nocoInputCheck")
      98             :       ENDIF
      99             : 
     100          49 :     IF(any(noco%l_unrestrictMT).AND.sym%nop.NE.1) THEN
     101           1 :        CALL juDFT_warn("FullyFullyNoco with symmetries might not deliver the desired results for you. This probably would require the implementation of magnetic space groups. ",calledby="nocoInputCheck")
     102             :     END IF
     103             : 
     104         109 :     IF(any(noco%l_unrestrictMT).AND.atoms%n_hia+atoms%n_u>0.AND.(.NOT.any(noco%l_alignMT))) THEN
     105           0 :          CALL juDFT_warn("LDA+U and FullyFullyNoco should only be used together with the l_RelaxSQA=T setting to achieve reasonable results.",calledby="nocoInputCheck")
     106             :       ENDIF
     107             : 
     108             :           !Warning on strange choice of switches
     109          49 :     IF (any(noco%l_unrestrictMT).AND..NOT.noco%l_mperp) THEN
     110           0 :         CALL juDFT_error("l_mperp='F' and l_mtNocoPot='T' makes no sense.",calledby='nocoInputCheck')
     111             :     END IF
     112             : 
     113          26 :     if (noco%l_ss) then
     114           1 :        CALL ss_sym(sym%nop,sym%mrot,noco%qss_inp,error)
     115           2 :        IF (ANY(error)) CALL judft_warn("Symmetry incompatible with Spin-Spiral")
     116           1 :        IF (ANY(noco%qss_inp(:).NE.0.0)) THEN
     117           1 :           IF(ALL(noco%beta_inp(:).EQ.0.0)) CALL juDFT_warn("No spin-spiral cone has a finite opening angle. Is this wanted?", hint='This is the beta angle.')
     118             :        END IF
     119             :     endif
     120             : 
     121          62 :     IF (any(noco%l_spinoffd_ldau).AND..NOT.noco%l_mperp) THEN
     122           0 :       CALL juDFT_error("l_spinoffd='T' for ldaU and l_mperp='F' makes no sense.",calledby='nocoInputCheck')
     123             :     END IF
     124             : 
     125          62 :     IF (any(noco%l_spinoffd_ldau).AND..NOT.noco%l_noco) THEN
     126           0 :       CALL juDFT_error("l_spinoffd='T' for ldaU and l_noco='F' makes no sense.",calledby='nocoInputCheck')
     127             :     END IF
     128             : 
     129          26 :     IF (noco%l_ss .and. noco%l_soc) THEN
     130           0 :       CALL juDFT_error("You use l_soc='T' and l_ss='T'.",hint="In a spin-spiral calculation SOC cannot be used. These are incompatible features. Please see the documentation for details.",calledby='nocoInputCheck')
     131             :     END IF
     132             : 
     133          26 :    END SUBROUTINE nocoInputCheck
     134             : 
     135             : END MODULE m_nocoInputCheck