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line_search_gpu done

This commit is contained in:
Ivan Carnimeo 2020-10-12 19:07:06 +02:00 committed by Pietro Delugas
parent 076bb84153
commit 9468105f90
1 changed files with 13 additions and 18 deletions
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31
KS_Solvers/RMM/crmmdiagg_gpu.f90
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@ -291,6 +291,10 @@ write(*,*) '@chk crmmdiagg_gpu'
hkpsi_d = hkpsi
!
CALL do_diis_gpu( idiis )
!
! ... Line searching
!
CALL line_search_gpu( )
!civn
psi = psi_d
IF ( uspp ) spsi = spsi_d
@ -301,11 +305,8 @@ write(*,*) '@chk crmmdiagg_gpu'
kpsi = kpsi_d
IF ( uspp ) skpsi = skpsi_d
hkpsi = hkpsi_d
write(*,*) '@@chk 2here'
!
!
! ... Line searching
!
CALL line_search( )
!
! ... Calculate eigenvalues and check convergence
!
@ -1151,7 +1152,7 @@ CONTAINS
END SUBROUTINE diag_diis
!
!
SUBROUTINE line_search( )
SUBROUTINE line_search_gpu( )
!
IMPLICIT NONE
!
@ -1175,7 +1176,6 @@ CONTAINS
!
COMPLEX(DP), EXTERNAL :: ZDOTC_gpu
!
!civn
REAL(DP) :: ekinj
INTEGER :: idx
!
@ -1423,11 +1423,6 @@ CONTAINS
!
! ... Update current wave functions
!
!civn 2fix
kpsi = kpsi_d
hkpsi = hkpsi_d
IF(uspp) skpsi = skpsi_d
!
DO ibnd = ibnd_start, ibnd_end
!
IF ( conv(ibnd) ) CYCLE
@ -1438,16 +1433,16 @@ CONTAINS
z1 = CMPLX( coef(1,jbnd), 0._DP, kind=DP )
z2 = CMPLX( coef(2,jbnd), 0._DP, kind=DP )
!
CALL ZSCAL( kdim, z1, psi (1,ibnd), 1 )
CALL ZAXPY( kdim, z2, kpsi(1,kbnd), 1, psi(1,ibnd), 1 )
CALL ZSCAL_gpu( kdim, z1, psi_d (1,ibnd), 1 )
CALL ZAXPY_gpu( kdim, z2, kpsi_d(1,kbnd), 1, psi_d(1,ibnd), 1 )
!
CALL ZSCAL( kdim, z1, hpsi (1,ibnd), 1 )
CALL ZAXPY( kdim, z2, hkpsi(1,kbnd), 1, hpsi(1,ibnd), 1 )
CALL ZSCAL_gpu( kdim, z1, hpsi_d (1,ibnd), 1 )
CALL ZAXPY_gpu( kdim, z2, hkpsi_d(1,kbnd), 1, hpsi_d(1,ibnd), 1 )
!
IF ( uspp ) THEN
!
CALL ZSCAL( kdim, z1, spsi (1,ibnd), 1 )
CALL ZAXPY( kdim, z2, skpsi(1,kbnd), 1, spsi(1,ibnd), 1 )
CALL ZSCAL_gpu( kdim, z1, spsi_d (1,ibnd), 1 )
CALL ZAXPY_gpu( kdim, z2, skpsi_d(1,kbnd), 1, spsi_d(1,ibnd), 1 )
!
END IF
!
@ -1466,7 +1461,7 @@ CONTAINS
!
RETURN
!
END SUBROUTINE line_search
END SUBROUTINE line_search_gpu
!
!
SUBROUTINE eigenvalues( )