eigen_diag.F90 7.34 KB
 Markus Betzinger committed Apr 26, 2016 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 ``````MODULE m_eigen_diag USE m_juDFT IMPLICIT NONE ! the parameters are set to negative values to indicate that a particular solver is not compiled #ifdef CPP_ELPA USE m_elpa INTEGER,PARAMETER:: diag_elpa=1 #else INTEGER,PARAMETER:: diag_elpa=-1 #endif #ifdef CPP_ELEMENTAL USE m_elemental INTEGER,PARAMETER:: diag_elemental=2 #else INTEGER,PARAMETER:: diag_elemental=-2 #endif #ifdef CPP_SCALAPACK USE m_chani INTEGER,PARAMETER:: diag_scalapack=3 #else INTEGER,PARAMETER:: diag_scalapack=-3 #endif INTEGER,PARAMETER:: diag_lapack=4 INTEGER,PARAMETER:: diag_lapack2=5 CONTAINS SUBROUTINE eigen_diag(jsp,eig_id,it,atoms,dimension,matsize,mpi, n_rank,n_size,ne,nk,lapw,input,nred,sub_comm,& sym,matind,kveclo, noco,cell,bkpt,el,jij,l_wu,oneD,td,ud, eig,a,b,z) USE m_zsymsecloc USE m_aline USE m_alinemuff USE m_types USE m_franza IMPLICIT NONE TYPE(t_mpi),INTENT(IN) :: mpi TYPE(t_dimension),INTENT(IN) :: dimension TYPE(t_oneD),INTENT(IN) :: oneD TYPE(t_input),INTENT(IN) :: input TYPE(t_noco),INTENT(IN) :: noco TYPE(t_jij),INTENT(IN) :: jij TYPE(t_sym),INTENT(IN) :: sym TYPE(t_cell),INTENT(IN) :: cell TYPE(t_atoms),INTENT(IN) :: atoms TYPE(t_lapw),INTENT(INOUT) :: lapw !might be modified in aline INTEGER, INTENT(IN) :: jsp,eig_id,it,matsize INTEGER, INTENT(IN) :: n_rank,n_size ,nk ,nred,sub_comm INTEGER, INTENT(IN) :: matind(dimension%nbasfcn,2),kveclo(atoms%nlotot) INTEGER,INTENT(INOUT):: ne REAL,INTENT(IN) :: el(:,:,:) LOGICAL, INTENT(IN) :: l_wu REAL,INTENT(INOUT) :: bkpt(3) TYPE(t_tlmplm),INTENT(IN) :: td TYPE(t_usdus),INTENT(IN) :: ud REAL,INTENT(OUT) :: eig(:) #ifndef CPP_INVERSION COMPLEX, ALLOCATABLE,INTENT(INOUT) :: a(:) COMPLEX, ALLOCATABLE,INTENT(INOUT) :: b(:) COMPLEX, ALLOCATABLE,INTENT(OUT) :: z(:,:) #else REAL, ALLOCATABLE,INTENT(INOUT) :: a(:) REAL, ALLOCATABLE,INTENT(INOUT) :: b(:) REAL, ALLOCATABLE,INTENT(OUT) :: z(:,:) #endif !Locals REAL :: time1 REAL :: time2 INTEGER :: ndim,err LOGICAL :: parallel ! ! The array z will contain the eigenvectors and is allocated now ! IF (n_size.NE.1) THEN ndim = CEILING(real(dimension%neigd)/n_size) ALLOCATE ( z(lapw%nmat,ndim), STAT = err ) ELSE ndim = dimension%neigd ALLOCATE ( z(dimension%nbasfcn,ndim), STAT = err ) ENDIF IF (err.NE.0) THEN WRITE (*,*) 'eigen: error during allocation of the' WRITE (*,*) 'eigenvecs',err,' size: ',dimension%nbasfcn*ndim CALL juDFT_error("eigen: Error during allocation of the eigenvecs",calledby ="eigen") ENDIF !l_wu selects a full diagonalization step or a direct call of aline with a subspace diagonalization only IF (.NOT.l_wu) THEN CALL timestart("Diagonalization") !Select the solver parallel=(n_size>1) SELECT CASE (priv_select_solver(parallel)) #ifdef CPP_ELPA CASE (diag_elpa) CALL elpa(lapw%nmat,n,SUB_COMM,a,b,z,eig,ne) #endif #ifdef CPP_ELEMENTAL CASE (diag_elemental) IF (it==1) THEN !switch between direct solver and iterative solver CALL elemental(lapw%nmat,n,SUB_COMM,a,b,z,eig,ne,1) ELSE CALL elemental(lapw%nmat,n,SUB_COMM,a,b,z,eig,ne,0) ENDIF #endif #ifdef CPP_SCALAPACK CASE (diag_scalapack) CALL chani(lapw%nmat,n,ndim, n_rank,n_size,SUB_COMM,mpi%mpi_comm, a,b,z,eig,ne) #endif CASE (diag_lapack2) if (noco%l_ss) call juDFT_error("zsymsecloc not tested with noco%l_ss") if (input%gw>1) call juDFT_error("zsymsecloc not tested with input%gw>1") CALL zsymsecloc(jsp,input,lapw,bkpt,atoms,kveclo, sym,cell, dimension,matsize,ndim,& jij,matind,nred, a,b, z,eig,ne) CASE (diag_lapack) CALL franza(dimension%nbasfcn,ndim, lapw%nmat,& (sym%l_zref.AND.(atoms%nlotot.EQ.0)), jij%l_j,matind,nred, a,b,input%gw, z,eig,ne) CASE DEFAULT !This should only happen if you select a solver by hand which was not compiled against print*, "You selected a diagonalization scheme without compiling for it" CALL priv_solver_error(priv_select_solver(parallel),parallel) END SELECT CALL timestop("Diagonalization") ! ELSE call timestart("aline") CALL aline(eig_id,nk,atoms,dimension,sym,cell,input,jsp,el,& ud,a,b,lapw,td,noco,oneD,bkpt,z,eig,ne) call timestop("aline") ENDIF !---> SECOND VARIATION STEP IF (input%secvar) THEN !---> compute and diagonalize the second variation !---> hamiltonian call timestart("second variation diagonalization") CALL aline_muff(atoms,dimension,sym, cell, jsp,ne, ud,td, bkpt,lapw, z,eig) call timestop("second variation diagonalization") END IF END SUBROUTINE eigen_diag FUNCTION priv_select_solver(parallel) result(diag_solver) LOGICAL,INTENT(IN):: parallel INTEGER :: diag_solver diag_solver=-99 !Determine the default solver IF (parallel) THEN #ifdef CPP_ELPA diag_solver=diag_elpa #else diag_solver=diag_scalapack #endif ELSE diag_solver=diag_lapack ENDIF !check if a special solver was requested IF (juDFT_was_argument("-elpa")) diag_solver=diag_elpa IF (juDFT_was_argument("-scalapack")) diag_solver=diag_scalapack IF (juDFT_was_argument("-elemental")) diag_solver=diag_elemental IF (juDFT_was_argument("-lapack")) diag_solver=diag_lapack IF (juDFT_was_argument("-lapack2")) diag_solver=diag_lapack2 !Check if solver is possible if (diag_solver<0) call priv_solver_error(diag_solver,parallel) if (any((/diag_lapack,diag_lapack2/)==diag_solver).and.parallel) call priv_solver_error(diag_solver,parallel) if (any((/diag_elpa,diag_elemental,diag_scalapack/)==diag_solver).and..not.parallel) call priv_solver_error(diag_solver,parallel) END FUNCTION priv_select_solver SUBROUTINE priv_solver_error(diag_solver,parallel) IMPLICIT NONE INTEGER,INTENT(IN):: diag_solver LOGICAL,INTENT(IN)::parallel SELECT CASE(diag_solver) CASE (diag_elpa) IF (parallel) THEN CALL juDFT_error("You did not compile with the ELPA solver and hence can not use it") ELSE CALL juDFT_error("The ELPA solver can not be used in serial") ENDIF CASE (diag_elemental) IF (parallel) THEN CALL juDFT_error("You did not compile with the ELEMENTAL solver and hence can not use it") ELSE CALL juDFT_error("The ELEMENTAL solver can not be used in serial") ENDIF CASE (diag_scalapack) IF (parallel) THEN CALL juDFT_error("You did not compile with the SCALAPACK solver and hence can not use it") ELSE CALL juDFT_error("The SCALAPACK solver can not be used in serial") ENDIF CASE (diag_lapack) IF (parallel) THEN CALL juDFT_error("The LAPACK solver can not be used in parallel") ENDIF CASE (diag_lapack2) IF (parallel) THEN CALL juDFT_error("The LAPACK2 solver can not be used in parallel") ENDIF CASE DEFAULT CALL judft_error("You have selected an unkown eigensolver") END SELECT END SUBROUTINE priv_solver_error END MODULE m_eigen_diag``````