geneigbrobl.F90 6.7 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 ``````MODULE m_geneigprobl use m_juDFT !********************************************************** ! Solve the generalized eigenvalue problem ! Frank Freimuth, November 2006 !********************************************************** CONTAINS SUBROUTINE geneigprobl(nbasfcn, nsize,neigd,l_J,a,b,z,eig,ne) #include"cpp_double.h" IMPLICIT NONE ! ... Arguments ... INTEGER, INTENT (IN) :: nbasfcn INTEGER, INTENT (IN) :: neigd INTEGER, INTENT (IN) :: nsize LOGICAL, INTENT (IN) :: l_J REAL, INTENT(OUT) :: eig(:) INTEGER, INTENT(OUT) :: ne #ifdef CPP_F90 #ifdef CPP_INVERSION REAL, INTENT (INOUT) :: a(:),b(:) REAL, INTENT (INOUT) :: z(:,:) #else COMPLEX, INTENT (INOUT)::a(:),b(:) COMPLEX, INTENT (INOUT) :: z(:,:) #endif #else #ifdef CPP_INVERSION REAL, ALLOCATABLE, INTENT (INOUT) :: a(:),b(:) REAL, ALLOCATABLE, INTENT (INOUT) :: z(:,:) #else COMPLEX, ALLOCATABLE, INTENT (INOUT) :: a(:),b(:) COMPLEX, ALLOCATABLE, INTENT (INOUT) :: z(:,:) #endif #endif ! ... Local Variables .. `````` Gregor Michalicek committed May 18, 2016 45 `````` INTEGER iind,ind1,ind2,info,lwork,liwork,lrwork,err,i `````` Markus Betzinger committed Apr 26, 2016 46 47 48 49 50 `````` INTEGER sizez,iu REAL :: lb,ub ! 'sizez' is needed, as some compilers sometimes produce errors, ! if the size command is used directly as a lapack argument. `````` Gregor Michalicek committed May 18, 2016 51 `````` REAL toler, eigTemp(nsize) `````` Markus Betzinger committed Apr 26, 2016 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 `````` REAL, ALLOCATABLE :: work(:) INTEGER, ALLOCATABLE :: iwork(:),isuppz(:) #ifdef CPP_INVERSION REAL, ALLOCATABLE :: largea(:,:),largeb(:,:) #else COMPLEX, ALLOCATABLE :: largea(:,:),largeb(:,:) COMPLEX,ALLOCATABLE :: cwork(:) #endif !********************************** !expand from packed to full storage: full storage lapack-routines !are faster than the packed lapack-routines. !********************************** !hamiltonian ALLOCATE ( largea(nsize,nsize), stat=err ) IF (err/=0) CALL juDFT_error("error allocating largea",calledby& & ="geneigprobl") iind = 0 DO ind1 = 1, nsize DO ind2 = 1, ind1 iind = iind+1 largea(ind2,ind1) = a(iind) ENDDO ENDDO !save some storage by deallocation of unused array #ifndef CPP_F90 DEALLOCATE (a) #endif !metric ALLOCATE ( largeb(nsize,nsize), stat=err ) IF (err/=0) CALL juDFT_error("error allocating largeb",calledby ="geneigprobl") iind=0 DO ind1 = 1, nsize DO ind2 = 1, ind1 iind = iind+1 largeb(ind2,ind1) = b(iind) ENDDO ENDDO !save some storage by deallocation of unused array #ifndef CPP_F90 DEALLOCATE (b) #endif #ifdef CPP_INVERSION CALL CPP_LAPACK_spotrf('U',nsize,largeb,nsize,info) IF (info /= 0) CALL juDFT_error("error in spotrf",calledby ="geneigprobl") CALL CPP_LAPACK_ssygst(1,'U',nsize,largea,nsize,largeb,nsize,info) IF (info /= 0) CALL juDFT_error("error in ssygst",calledby ="geneigprobl") toler = 2.0*tiny(toler) liwork = 10*nsize ALLOCATE ( iwork(liwork), stat=err ) IF (err/=0) CALL juDFT_error("error allocating iwork",calledby ="geneigprobl") lwork = 26*nsize ALLOCATE ( work(lwork), stat=err ) IF (err/=0) CALL juDFT_error(" error allocating work",calledby ="geneigprobl") ALLOCATE ( isuppz(2*nsize), stat=err ) IF (err /= 0) CALL juDFT_error("error allocating isuppz",calledby ="geneigprobl") #ifndef CPP_F90 IF (allocated(z)) THEN IF (.not.(size(z,1)==nbasfcn.and.size(z,2)==neigd)) deallocate(z) ENDIF IF (.not.allocated(z)) THEN ALLOCATE ( z(nbasfcn,neigd), stat=err ) IF (err/=0) THEN write(*,*) nbasfcn,neigd,err CALL juDFT_error("error allocating z",calledby ="geneigprobl") ENDIF ENDIF #endif sizez= size(z,1) iu = min(nsize,neigd) #ifndef CPP_F90 IF (l_J) THEN `````` Gregor Michalicek committed May 18, 2016 131 `````` CALL CPP_LAPACK_ssyevr('N','I','U',nsize,largea, nsize,lb,ub,1,iu,toler,ne,eigTemp,z,& `````` Markus Betzinger committed Apr 26, 2016 132 133 `````` sizez,isuppz,work,lwork,iwork,liwork,info) ELSE `````` Gregor Michalicek committed May 18, 2016 134 `````` CALL CPP_LAPACK_ssyevr('V','I','U',nsize,largea,nsize,lb,ub,1,iu,toler,ne,eigTemp,z,& `````` Markus Betzinger committed Apr 26, 2016 135 136 137 138 `````` sizez,isuppz,work,lwork,iwork,liwork,info) ENDIF #else eig = 0.0 `````` Gregor Michalicek committed May 18, 2016 139 `````` eigTemp = 0.0 `````` Markus Betzinger committed Apr 26, 2016 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 ``````#endif IF (info /= 0) CALL juDFT_error("error in ssyevr",calledby ="geneigprobl") DEALLOCATE (isuppz,work,iwork) CALL CPP_LAPACK_strtrs('U','N','N',nsize,ne,largeb, nsize,z,sizez,info) IF (info /= 0) CALL juDFT_error("error in strtrs",calledby& & ="geneigprobl") #else CALL CPP_LAPACK_cpotrf('U',nsize,largeb,nsize,info) IF (info /= 0) CALL juDFT_error("error in cpotrf",calledby ="geneigprobl") CALL CPP_LAPACK_chegst(1,'U',nsize,largea,nsize,largeb,nsize,info) IF (info /= 0) CALL juDFT_error(" error in chegst",calledby ="geneigprobl") toler = 2.0*tiny(toler) liwork = 50*nsize ALLOCATE ( iwork(liwork), stat=err ) IF (err/=0) CALL juDFT_error("error allocating iwork",calledby ="geneigprobl") lwork = 20*nsize ALLOCATE( cwork(lwork), stat=err ) IF (err/=0) CALL juDFT_error("error allocating cwork",calledby ="geneigprobl") ALLOCATE( isuppz(10*nsize), stat=err ) IF (err/=0) CALL juDFT_error("error allocating isuppz",calledby ="geneigprobl") lrwork = 84*nsize ALLOCATE (work(lrwork), stat=err ) IF (err/=0) CALL juDFT_error(" error allocating work",calledby ="geneigprobl") #ifndef CPP_F90 IF (allocated(z)) THEN IF (.not.(size(z,1)==nbasfcn.and.size(z,2)==neigd)) deallocate(z) ENDIF IF (.not.allocated(z)) THEN ALLOCATE ( z(nbasfcn,neigd), stat=err ) IF (err/=0) THEN write(*,*) nbasfcn,neigd,err CALL juDFT_error("error allocating z",calledby ="geneigprobl") ENDIF ENDIF #endif sizez= size(z,1) iu = min(nsize,neigd) #ifndef CPP_F90 IF (l_J) THEN `````` Gregor Michalicek committed May 18, 2016 185 `````` CALL CPP_LAPACK_cheevr('N','I','U',nsize,largea, nsize,lb,ub,1,iu,toler,ne,eigTemp,z,& `````` Markus Betzinger committed Apr 26, 2016 186 187 188 `````` sizez,isuppz,cwork,lwork,work,lrwork,iwork,liwork,info) ELSE #if (1==1) `````` Gregor Michalicek committed May 18, 2016 189 `````` CALL CPP_LAPACK_cheevr('V','I','U',nsize,largea, nsize,lb,ub,1,iu,toler,ne,eigTemp,z,& `````` Markus Betzinger committed Apr 26, 2016 190 191 192 `````` sizez,isuppz,cwork,lwork,work,lrwork,iwork,liwork,info) #else `````` Gregor Michalicek committed May 18, 2016 193 `````` CALL CPP_LAPACK_cheevx('V','I','U',nsize,largea, nsize,lb,ub,1,iu,toler,ne,eigTemp,z,& `````` Markus Betzinger committed Apr 26, 2016 194 195 196 197 198 `````` sizez,cwork,lwork,work,iwork,isuppz,info) #endif ENDIF #else eig = 0.0 `````` Gregor Michalicek committed May 18, 2016 199 `````` eigTemp = 0.0 `````` Markus Betzinger committed Apr 26, 2016 200 201 202 203 204 205 206 207 208 209 210 211 ``````#endif IF (info /= 0) CALL juDFT_error("error in cheevr",calledby ="geneigprobl") DEALLOCATE ( isuppz ) deallocate ( work ) deallocate ( iwork ) deallocate ( cwork ) CALL CPP_LAPACK_ctrtrs('U','N','N',nsize,ne,largeb, nsize,z,sizez,info) IF (info /= 0) CALL juDFT_error("error in ctrtrs",calledby ="geneigprobl") #endif DEALLOCATE ( largea,largeb ) `````` Gregor Michalicek committed May 18, 2016 212 213 214 215 `````` DO i = 1, neigd eig(i) = eigTemp(i) END DO `````` Markus Betzinger committed Apr 26, 2016 216 217 218 `````` END SUBROUTINE geneigprobl END MODULE m_geneigprobl ``````