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Improvde Davdison in MRCC

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This commit is contained in:
Anthony Scemama 2016-11-04 00:57:37 +01:00
parent a592143744
commit 09ead73dc7
1 changed files with 4 additions and 5 deletions
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9
plugins/MRCC_Utils/davidson.irp.f
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@ -643,13 +643,12 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
integer :: i,j,k,l,m integer :: i,j,k,l,m
logical :: converged logical :: converged
double precision, allocatable :: overlap(:,:)
double precision :: u_dot_v, u_dot_u double precision :: u_dot_v, u_dot_u
integer :: k_pairs, kl integer :: k_pairs, kl
integer :: iter2 integer :: iter2
double precision, allocatable :: W(:,:), U(:,:), R(:,:), S(:,:) double precision, allocatable :: W(:,:), U(:,:), S(:,:)
double precision, allocatable :: y(:,:), h(:,:), lambda(:), s2(:) double precision, allocatable :: y(:,:), h(:,:), lambda(:), s2(:)
double precision, allocatable :: c(:), s_(:,:), s_tmp(:,:) double precision, allocatable :: c(:), s_(:,:), s_tmp(:,:)
double precision :: diag_h_mat_elem double precision :: diag_h_mat_elem
@ -660,7 +659,7 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
integer :: shift, shift2, itermax integer :: shift, shift2, itermax
include 'constants.include.F' include 'constants.include.F'
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, R, S, y, h, lambda !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, S, y, h, lambda
if (N_st_diag > sze) then if (N_st_diag > sze) then
stop 'error in Davidson : N_st_diag > sze' stop 'error in Davidson : N_st_diag > sze'
endif endif
@ -905,8 +904,8 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
deallocate ( & deallocate ( &
W, residual_norm, & W, residual_norm, &
U, overlap, & U, &
R, c, S, & c, S, &
h, & h, &
y, s_, s_tmp, & y, s_, s_tmp, &
lambda & lambda &