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Removed residual in Davdison

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This commit is contained in:
Anthony Scemama 2016-10-18 21:36:45 +02:00
parent 973065319c
commit 1fe1750f90
1 changed files with 24 additions and 22 deletions
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46
src/Davidson/diagonalization_hs2.irp.f
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@ -98,7 +98,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
integer :: k_pairs, kl
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 :: c(:), s_(:,:), s_tmp(:,:)
double precision :: diag_h_mat_elem
@ -109,7 +109,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
integer :: shift, shift2, itermax
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*3 > sze) then
print *, 'error in Davidson :'
print *, 'Increase n_det_max_jacobi to ', N_st_diag*3
@ -152,7 +152,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
allocate( &
W(sze_8,N_st_diag*itermax), &
U(sze_8,N_st_diag*itermax), &
R(sze_8,N_st_diag), &
S(sze_8,N_st_diag*itermax), &
h(N_st_diag*itermax,N_st_diag*itermax), &
y(N_st_diag*itermax,N_st_diag*itermax), &
@ -169,7 +168,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
U = 0.d0
W = 0.d0
S = 0.d0
R = 0.d0
y = 0.d0
@ -184,12 +182,24 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
converged = .False.
do k=N_st+1,N_st_diag
double precision :: r1, r2
do k=N_st+1,N_st_diag-2,2
do i=1,sze
double precision :: r1, r2
call random_number(r1)
call random_number(r2)
u_in(i,k) = dsqrt(-2.d0*dlog(r1))*dcos(dtwo_pi*r2)
r1 = dsqrt(-2.d0*dlog(r1))
r2 = dtwo_pi*r2
u_in(i,k) = r1*dcos(r2)
u_in(i,k+1) = r1*dsin(r2)
enddo
enddo
do k=N_st_diag-1,N_st_diag
do i=1,sze
call random_number(r1)
call random_number(r2)
r1 = dsqrt(-2.d0*dlog(r1))
r2 = dtwo_pi*r2
u_in(i,k) = r1*dcos(r2)
enddo
enddo
@ -278,16 +288,17 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
call dgemm('N','N', sze, N_st_diag, shift2, &
1.d0, S, size(S,1), y, size(y,1), 0.d0, S(1,shift2+1), size(S,1))
! Compute residual vector
! -----------------------
! Compute residual vector and davidson step
! -----------------------------------------
do k=1,N_st_diag
do i=1,sze
R(i,k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
* (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz)
U(i,shift2+k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
* (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz) &
/max(H_jj(i) - lambda (k),1.d-2)
enddo
if (k <= N_st) then
residual_norm(k) = u_dot_u(R(1,k),sze)
residual_norm(k) = u_dot_u(U(1,shift2+k),sze)
to_print(1,k) = lambda(k) + nuclear_repulsion
to_print(2,k) = s2(k)
to_print(3,k) = residual_norm(k)
@ -306,15 +317,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
exit
endif
! Davidson step
! -------------
do k=1,N_st_diag
do i=1,sze
U(i,shift2+k) = - R(i,k)/max(H_jj(i) - lambda(k),1.d-2)
enddo
enddo
enddo
if (.not.converged) then
@ -347,7 +349,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
deallocate ( &
W, residual_norm, &
U, &
R, c, S, &
c, S, &
h, &
y, s_, s_tmp, &
lambda &