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avoid Intel/GCC BLAS ABI incompatibility by avoiding blas functions #592

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Merged
jryates merged 1 commit into from
Feb 9, 2026
+13 −6
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avoid Intel/GCC BLAS ABI incompatibility by avoiding blas functions #592

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19 changes: 13 additions & 6 deletions src/wannierise.F90
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Original file line number Diff line number Diff line change
Expand Up @@ -1287,7 +1287,6 @@ subroutine precond_search_direction(cdodq, cdodq_r, cdodq_precond, cdodq_precond
integer, intent(in) :: optimisation

! local
complex(kind=dp), external :: zdotc
complex(kind=dp) :: fac, rdotk
real(kind=dp) :: rvec_cart(3)
real(kind=dp) :: alpha_precond
Expand Down Expand Up @@ -1408,8 +1407,8 @@ subroutine internal_search_direction(cdodq_precond_loc, cdqkeep_loc, iter, lprin
logical, intent(inout) :: lrandom

! local
complex(kind=dp), external :: zdotc
integer :: m
complex(kind=dp) :: zres

m = count(dist_k == mpirank(comm))*num_wann*num_wann ! for dimensioning

Expand All @@ -1419,9 +1418,13 @@ subroutine internal_search_direction(cdodq_precond_loc, cdqkeep_loc, iter, lprin

! gcnorm1 = Tr[gradient . gradient] -- NB gradient is anti-Hermitian
if (wann_control%precond) then
gcnorm1 = real(zdotc(m, cdodq_precond_loc, 1, cdodq_loc, 1), dp)
! compute (zdotc) cdodq_precond_loc.cdodq_loc^c
call zgemv('c', m, 1, cmplx_1, cdodq_precond_loc, m, cdodq_loc, 1, cmplx_0, zres, 1)
gcnorm1 = real(zres, dp)
else
gcnorm1 = real(zdotc(m, cdodq_loc, 1, cdodq_loc, 1), dp)
! compute (zdotc) cdodq_loc.cdodq_loc^c
call zgemv('c', m, 1, cmplx_1, cdodq_loc, m, cdodq_loc, 1, cmplx_0, zres, 1)
gcnorm1 = real(zres, dp)
endif
call comms_allreduce(gcnorm1, 1, 'SUM', error, comm)
if (allocated(error)) return
Expand Down Expand Up @@ -1468,7 +1471,9 @@ subroutine internal_search_direction(cdodq_precond_loc, cdqkeep_loc, iter, lprin

! calculate gradient along search direction - Tr[gradient . search direction]
! NB gradient is anti-hermitian
doda0 = -real(zdotc(m, cdodq_loc, 1, cdq_loc, 1), dp)
! compute (zdotc) cdodq_loc.cdq_loc^c
call zgemv('c', m, 1, cmplx_1, cdodq_loc, m, cdq_loc, 1, cmplx_0, zres, 1)
doda0 = -real(zres, dp)

call comms_allreduce(doda0, 1, 'SUM', error, comm)
if (allocated(error)) return
Expand All @@ -1489,7 +1494,9 @@ subroutine internal_search_direction(cdodq_precond_loc, cdqkeep_loc, iter, lprin
gcfac = 0.0_dp

! re-calculate gradient along search direction
doda0 = -real(zdotc(m, cdodq_loc, 1, cdq_loc, 1), dp)
! compute (zdotc) cdodq_loc.cdq_loc^c
call zgemv('c', m, 1, cmplx_1, cdodq_loc, m, cdq_loc, 1, cmplx_0, zres, 1)
doda0 = -real(zres, dp)

call comms_allreduce(doda0, 1, 'SUM', error, comm)
if (allocated(error)) return
Expand Down