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Gaussian vectors in Davidson

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This commit is contained in:
Anthony Scemama 2016-09-25 22:23:36 +02:00
parent f75ce67a87
commit 8e47ce1a3c
1 changed files with 7 additions and 2 deletions
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src/Davidson/diagonalization.irp.f
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@ -322,6 +322,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
character*(16384) :: write_buffer character*(16384) :: write_buffer
double precision :: to_print(2,N_st) double precision :: to_print(2,N_st)
double precision :: cpu, wall double precision :: cpu, wall
include 'constants.include.F'
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, R, y, h, lambda !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, R, y, h, lambda
@ -382,9 +383,13 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
converged = .False. converged = .False.
do k=N_st+1,N_st_diag do k=N_st+1,N_st_diag
double precision :: r1, r2
do i=1,sze do i=1,sze
call RANDOM_NUMBER(u_in(i,k)) call random_number(r1)
u_in(i,k) = u_in(i,k) - 0.5d0 call random_number(r2)
u_in(i,k) = dsqrt(-2.d0*dlog(r1))*dcos(dtwo_pi*r2)
! call RANDOM_NUMBER(u_in(i,k))
! u_in(i,k) = u_in(i,k) - 0.5d0
enddo enddo
! Gram-Schmidt ! Gram-Schmidt