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TABLE OF CONTENTS

• m_abi_linalg/abi_chpgv
• m_abi_linalg/abi_dhpgv
• m_abi_linalg/abi_xhpgv
• m_abi_linalg/abi_zhpgv

---

m_abi_linalg/abi_chpgv [ Functions ]

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NAME

 abi_chpgv

FUNCTION

INPUTS

SOURCE

139   subroutine abi_chpgv(itype,jobz,uplo,n,a,b,w,z,ldz)
140 
141 !Arguments ------------------------------------
142  integer,intent(in) :: itype
143  character(len=1), intent(in) :: jobz
144  character(len=1), intent(in) :: uplo
145  integer, intent(in) :: n,ldz
146  complex(spc), intent(inout) :: a(:,:)
147  complex(spc), intent(inout) :: b(:,:)
148  complex(spc), intent(out) :: z(:,:)
149  real(sp), intent(out) :: w(:)
150 
151 !Local variables-------------------------------
152  integer :: info
153  real(sp),pointer :: rwork(:)
154  complex(spc),pointer :: work(:)
155 
156 ! *********************************************************************
157 
158  ABI_CHECK(lapack_packed_storage,"BUG(1) in abi_chpgv (storage)!")
159  ABI_CHECK(lapack_single_precision,"BUG(2) in abi_chpgv (precision)!")
160  ABI_CHECK(n<=eigen_c_maxsize,"BUG(3) in abi_chpgv (maxsize)!")
161 
162  work => eigen_c_work ; rwork => eigen_c_rwork
163 
164 !===== LAPACK
165  if (eigen_c_lwork==0) then
166    ABI_MALLOC(work,(2*n-1))
167  end if
168  if (eigen_c_lrwork==0) then
169    ABI_MALLOC(rwork,(3*n-2))
170  end if
171  call chpgv(itype,jobz,uplo,n,a,b,w,z,ldz,work,rwork,info)
172  if (eigen_c_lwork==0) then
173    ABI_FREE(work)
174  end if
175  if (eigen_c_lrwork==0) then
176    ABI_FREE(rwork)
177  end if
178 
179  ABI_CHECK(info==0,"abi_chpgv returned info!=0!")
180 
181 end subroutine abi_chpgv

---

m_abi_linalg/abi_dhpgv [ Functions ]

[ Top ] [ m_abi_linalg ] [ Functions ]

NAME

 abi_dhpgv

FUNCTION

INPUTS

SOURCE

 33   subroutine abi_dhpgv(itype,jobz,uplo,n,a,b,w,z,ldz,istwf_k,use_slk,use_gpu_elpa)
 34 
 35     use m_fstrings,     only : sjoin, itoa
 36 
 37 !Arguments ------------------------------------
 38  integer :: itype
 39  character(len=1), intent(in) :: jobz
 40  character(len=1), intent(in) :: uplo
 41  integer, intent(in) :: n,ldz
 42  real(dp), intent(inout) :: a(:)
 43  real(dp), intent(inout) :: b(:)
 44  real(dp), intent(out) :: z(:,:)
 45  real(dp), intent(out) :: w(:)
 46  integer, optional, intent(in) :: istwf_k
 47  integer, optional, intent(in) :: use_slk,use_gpu_elpa
 48 
 49 !Local variables-------------------------------
 50  integer :: info,use_slk_,use_gpu_elpa_,istwf_k_
 51 #ifdef HAVE_LINALG_SCALAPACK
 52  type(matrix_scalapack) :: sca_a,sca_b,sca_ev
 53  integer :: ierr
 54 #endif
 55 
 56 ! *********************************************************************
 57 
 58  ABI_CHECK(lapack_packed_storage,"BUG(1) in abi_dhpgv (storage)!")
 59  ABI_CHECK(lapack_double_precision,"BUG(2) in abi_dhpgv (precision)!")
 60  ABI_CHECK(n<=eigen_d_maxsize,"BUG(3) in abi_dhpgv (maxsize)!")
 61 
 62  info = 0 !to avoid unwanted warning when info is not set by scalapack
 63 
 64  use_slk_ = 0; if (present(use_slk)) use_slk_ = use_slk
 65  istwf_k_ = 1; if (present(istwf_k)) istwf_k_ = istwf_k
 66  use_gpu_elpa_=0
 67 #ifdef HAVE_LINALG_ELPA
 68  if (present(use_gpu_elpa)) use_gpu_elpa_=use_gpu_elpa
 69 #endif
 70 
 71 !===== SCALAPACK
 72  if (ABI_LINALG_SCALAPACK_ISON.and.use_slk_==1.and.n>slk_minsize)  then
 73 #if defined HAVE_LINALG_SCALAPACK
 74    z = zero
 75    call sca_a%init(n,n,slk_processor,istwf_k_)
 76    call sca_b%init(n,n,slk_processor,istwf_k_)
 77    call sca_ev%init(n,n,slk_processor,istwf_k_)
 78 #ifdef HAVE_LINALG_ELPA
 79    call matrix_from_global_sym(sca_a,a,istwf_k_)
 80    call matrix_from_global_sym(sca_b,b,istwf_k_)
 81 #else
 82    call matrix_from_global(sca_a,a,istwf_k_)
 83    call matrix_from_global(sca_b,b,istwf_k_)
 84 #endif
 85    call compute_generalized_eigen_problem(slk_processor,sca_a,sca_b,&
 86 &       sca_ev,w,slk_communicator,istwf_k_,use_gpu_elpa=use_gpu_elpa_)
 87    call matrix_to_global(sca_a,a,istwf_k_)
 88    call matrix_to_global(sca_b,b,istwf_k_)
 89    call matrix_to_reference(sca_ev,z,istwf_k_)
 90    call xmpi_sum(z,slk_communicator,ierr)
 91    call sca_a%free()
 92    call sca_ev%free()
 93 #endif
 94 
 95 !===== LAPACK
 96  else
 97    if (istwf_k_/=2) then
 98      call zhpgv(itype,jobz,uplo,n,a,b,w,z,ldz,eigen_z_work,eigen_z_rwork,info)
 99    else
100      call dspgv(itype,jobz,uplo,n,a,b,w,z,ldz,eigen_d_work,info)
101    endif
102  end if
103 
104   if (info < 0) then
105     ABI_COMMENT(sjoin("argument #", itoa(-info), "had an illegal value"))
106  end if
107 
108  if (info > 0) then
109     ABI_COMMENT("DSPEV failed to converge")
110     if (info <= n) then
111        ABI_COMMENT(sjoin("DSPEV failed to converge;", itoa(info), " off-diagonal elements of"))
112        ABI_COMMENT(" an intermediate tridiagonal form did not converge to zero.")
113     else
114        ABI_COMMENT("The factorization of B could not be completed and no eigenvalues or eigenvectors were computed.")
115     endif
116  end if
117 
118  ABI_CHECK(info==0,"abi_dhpgv returned info!=0!")
119 
120 #ifndef HAVE_LINALG_ELPA
121  ABI_UNUSED(use_gpu_elpa)
122 #endif
123 
124 end subroutine abi_dhpgv

---

m_abi_linalg/abi_xhpgv [ Functions ]

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NAME

  abi_xhpgv

FUNCTION

  abi_xhpgv is the generic function that compute
  all eigenvalues and, optionally, eigenvectors of a
  generalized symmetric-definite eigenproblem, of the form
  A*x=(lambda)*B*x,  A*Bx=(lambda)*x,  or B*A*x=(lambda)*x.
  Here A and B are assumed to be symmetric (or hermitian),
  stored in packed format  and B is also positive definite.

COPYRIGHT

  Copyright (C) 2001-2024 ABINIT group (LNguyen,FDahm,MT)
  This file is distributed under the terms of the
  GNU General Public License, see ~ABINIT/Infos/copyright
  or http://www.gnu.org/copyleft/gpl.txt .

SOURCE

---

m_abi_linalg/abi_zhpgv [ Functions ]

[ Top ] [ m_abi_linalg ] [ Functions ]

NAME

 abi_zhpgv

FUNCTION

INPUTS

SOURCE

196 subroutine abi_zhpgv(itype,jobz,uplo,n,a,b,w,z,ldz)
197 
198 !Arguments ------------------------------------
199  integer,intent(in) :: itype
200  integer, intent(in) :: n,ldz
201  character(len=1), intent(in) :: jobz
202  character(len=1), intent(in) :: uplo
203  complex(dpc), intent(inout) :: a(:,:)
204  complex(dpc), intent(inout) :: b(:,:)
205  complex(dpc), intent(out) :: z(:,:)
206  real(dp), intent(out) :: w(:)
207 
208 !Local variables-------------------------------
209  integer :: info
210  real(dp),pointer :: rwork(:)
211  complex(dpc),pointer :: work(:)
212 
213 ! *********************************************************************
214 
215  ABI_CHECK(lapack_packed_storage,"BUG(1) in abi_zhpgv (storage)!")
216  ABI_CHECK(lapack_double_precision,"BUG(2) in abi_zhpgv (precision)!")
217  ABI_CHECK(n<=eigen_z_maxsize,"BUG(3) in abi_zhpgv (maxsize)!")
218 
219  work => eigen_z_work ; rwork => eigen_z_rwork
220 
221 !===== LAPACK
222  if (eigen_z_lwork==0) then
223    ABI_MALLOC(work,(2*n-1))
224  end if
225  if (eigen_z_lrwork==0) then
226    ABI_MALLOC(rwork,(3*n-2))
227  end if
228  call zhpgv(itype,jobz,uplo,n,a,b,w,z,ldz,work,rwork,info)
229  if (eigen_z_lwork==0) then
230    ABI_FREE(work)
231  end if
232  if (eigen_z_lrwork==0) then
233    ABI_FREE(rwork)
234  end if
235 
236  ABI_CHECK(info==0,"abi_zhpgv returned info!=0!")
237 
238 end subroutine abi_zhpgv

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