Line data Source code
1 : !--------------------------------------------------------------------------------
2 : ! Copyright (c) 2016 Peter Gruenberg Institut, Forschungszentrum Juelich, 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_checks
8 : USE m_juDFT
9 : USE m_types
10 : IMPLICIT NONE
11 : private
12 : public :: check_command_line,check_input_switches
13 : CONTAINS
14 160 : SUBROUTINE check_command_line(fmpi)
15 : !Here we check is command line arguments are OK
16 : #ifdef CPP_MPI
17 : USE mpi
18 : INTEGER:: isize,ierr,irank
19 : #endif
20 : TYPE(t_mpi), INTENT(INOUT):: fmpi
21 160 : IF (TRIM(juDFT_string_for_argument("-eig"))=="hdf") THEN
22 : #ifndef CPP_HDF
23 : CALL judft_error("HDF5 cannot be used for Eigenvector IO",&
24 : hint="You compiled without support for HDF5. Please use another mode")
25 : #endif
26 : #ifdef CPP_MPI
27 : #ifndef CPP_HDFMPI
28 : IF (fmpi%irank.GT.1) THEN
29 : CALL judft_error("HDF5 cannot be used in parallel mode for Eigenvector IO",&
30 : hint="Your HDF5 library does not support parallel IO" )
31 : END IF
32 : #endif
33 : #endif
34 : ENDIF
35 : !Check for IO options not available in parallel
36 : #ifdef CPP_MPI
37 160 : CALL MPI_COMM_RANK(MPI_COMM_WORLD,irank,ierr)
38 160 : CALL MPI_COMM_SIZE(MPI_COMM_WORLD,isize,ierr)
39 :
40 160 : IF (irank.EQ.0) THEN
41 80 : IF (isize>1) THEN
42 80 : IF (TRIM(juDFT_string_for_argument("-eig"))=="-mem") CALL judft_error(&
43 80 : "-eig mem cannot be used in parallel mode for Eigenvector IO",hint="Use -eig mpi or -eig hdf instead")
44 80 : IF (TRIM(juDFT_string_for_argument("-eig"))=="-da") CALL judft_error(&
45 80 : "-eig da cannot be used in parallel mode for Eigenvector IO",hint="Use -eig mpi or -eig hdf instead")
46 : END IF
47 : END IF
48 : #endif
49 160 : END SUBROUTINE check_command_line
50 :
51 80 : SUBROUTINE check_input_switches(banddos,vacuum,noco,atoms,input,sym,kpts,hybinp)
52 : USE m_nocoInputCheck
53 : USE m_types_fleurinput
54 : USE m_constants
55 : type(t_banddos),INTENT(IN)::banddos
56 : type(t_vacuum),INTENT(IN) ::vacuum
57 : type(t_noco),INTENT(IN) ::noco
58 : type(t_atoms),INTENT(IN) ::atoms
59 : type(t_input),INTENT(IN) ::input
60 : type(t_sym),INTENT(IN) :: sym
61 : type(t_kpts),INTENT(IN) :: kpts
62 : type(t_hybinp),intent(in) :: hybinp
63 :
64 : integer :: i,n,na
65 : real :: maxpos,minpos
66 :
67 : ! Check DOS related stuff (from inped)
68 80 : IF(banddos%l_jDOS.AND..NOT.noco%l_noco) THEN
69 : CALL juDFT_error("jDOS+collinear is not implemented at the moment.",&
70 0 : hint="If you need this feature please create an issue on the fleur git")
71 : ENDIF
72 :
73 80 : IF(atoms%n_opc>0.AND..NOT.noco%l_soc) THEN
74 : CALL juDFT_error("Orbital polarization corrections without spin-orbit coupling have no effect",&
75 0 : calledby="check_input_switches")
76 : ENDIF
77 :
78 80 : IF (banddos%vacdos) THEN
79 0 : IF (.NOT.banddos%dos) THEN
80 0 : CALL juDFT_error("STOP DOS: only set vacdos = .true. if dos = .true.",calledby ="check_input_switches")
81 : END IF
82 0 : IF (.NOT.banddos%starcoeff.AND.(banddos%nstars.NE.1))THEN
83 0 : CALL juDFT_error("STOP banddos: if stars = f set vacuum=1",calledby ="check_input_switches")
84 : END IF
85 0 : IF (banddos%layers.LT.1) THEN
86 0 : CALL juDFT_error("STOP DOS: specify layers if vacdos = true",calledby ="check_input_switches")
87 : END IF
88 0 : DO i=1,banddos%layers
89 0 : IF (banddos%izlay(i,1).LT.1) THEN
90 0 : CALL juDFT_error("STOP DOS: all layers must be at z>0",calledby ="check_input_switches")
91 : END IF
92 : END DO
93 : END IF
94 :
95 80 : IF((input%gw.EQ.2).AND.(kpts%kptsKind.NE.KPTS_KIND_SPEX_MESH)) THEN
96 0 : CALL juDFT_warn('Chosen k-point set is not compatible to this GW step.', calledby='check_input_switches')
97 : END IF
98 :
99 80 : IF (noco%l_noco) CALL nocoInputCheck(atoms,input,sym,vacuum,noco)
100 :
101 : !In film case check centering of film
102 80 : if ( input%film ) then
103 11 : IF ((input%f_level.GT.0.).AND.input%l_f) THEN
104 0 : call judft_warn("Enhanced forces are not implemented for film calculations.",hint="Set the f_level tag to 0.")
105 : END IF
106 11 : if (.not.sym%symor) call judft_warn("Non-symorphic films probably do not work correctly. Either proceed with caution or use a symorphic setup (symor=T in inpgen)")
107 11 : maxpos=0.0;minpos=0.0
108 32 : DO n=1,atoms%ntype
109 21 : na=atoms%firstAtom(n) - 1
110 53 : maxpos=max(maxpos,maxval(atoms%pos(3,na+1:na+atoms%neq(n)))+atoms%rmt(n))
111 64 : minpos=max(minpos,maxval(-1.*atoms%pos(3,na+1:na+atoms%neq(n)))+atoms%rmt(n))
112 : ENDDO
113 11 : if (abs(maxpos-minpos)>2.0) call judft_warn("Your film setup is not centered around zero",hint="Using a non-centred setup can lead to numerical problems. Please check your setup an try to ensure that the center of your film is at z=0")
114 : endif
115 :
116 80 : IF(banddos%unfoldBand.AND.noco%l_soc.AND..NOT.noco%l_noco) THEN
117 0 : IF(banddos%unfoldUseOlap) THEN
118 0 : CALL juDFT_error("Band unfolding for 2nd variation SOC is only implemented without incorporating the overlap matrix.", hint="You have to set the optional /output/unfoldingBand/@useOlap switch to F.", calledby ="check_input_switches")
119 : END IF
120 : END IF
121 :
122 80 : IF ((atoms%n_v.GT.0).AND.(sym%nop.GT.1)) THEN
123 0 : CALL juDFT_error("LDA+V is incompatible to the usage of symmetries beyond the identity, but you have such symmetries.", hint="Please recreate your FLEUR input by using inpgen with the '-nosym' command line option.", calledby ="check_input_switches")
124 : END IF
125 :
126 : ! Disable functionalities that are known to have bugs:
127 :
128 97 : IF (ANY(atoms%lda_u(1:atoms%n_u)%l_amf)) THEN
129 0 : CALL juDFT_warn("Around Mean Field limit in LDA+U calculations is disabled at the moment.")
130 : END IF
131 :
132 80 : IF(banddos%l_mcd) THEN
133 0 : CALL juDFT_warn("Magnetic Circular Dichroism calculations are disbled at the moment.")
134 : END IF
135 :
136 217 : IF (ANY(atoms%lapw_l(:).GE.0)) THEN
137 0 : CALL juDFT_warn("APW+lo calculations are disabled at the moment.")
138 : END IF
139 :
140 : #ifndef CPP_HDF
141 : if (hybinp%l_hybrid) call juDFT_warn("Hybrid calculations should always use HDF5")
142 : #endif
143 :
144 80 : END SUBROUTINE check_input_switches
145 :
146 : END MODULE m_checks
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