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Corrected bug in multi-state MRCC

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This commit is contained in:
Anthony Scemama 2016-11-15 18:39:44 +01:00
parent b13e351f59
commit 508670f693
7 changed files with 63 additions and 36 deletions
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49
plugins/MRCC_Utils/davidson.irp.f
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@ -678,14 +678,6 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
integer, external :: align_double
sze_8 = align_double(sze)
double precision :: delta
if (s2_eig) then
delta = 1.d0
else
delta = 0.d0
endif
itermax = min(davidson_sze_max, sze/N_st_diag)
allocate( &
W(sze_8,N_st_diag*itermax), &
@ -722,24 +714,17 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
converged = .False.
double precision :: r1, r2
do k=N_st+1,N_st_diag-2,2
do k=N_st+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)
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
do k=1,N_st_diag
call normalize(u_in(1,k),sze)
enddo
@ -796,14 +781,36 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
s2(k) = s_(k,k) + S_z2_Sz
enddo
if (s2_eig) then
logical :: state_ok(N_st_diag*davidson_sze_max)
do k=1,shift2
state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0)
enddo
do k=1,shift2
if (.not. state_ok(k)) then
do l=k+1,shift2
if (state_ok(l)) then
call dswap(shift2, y(1,k), 1, y(1,l), 1)
call dswap(1, s2(k), 1, s2(l), 1)
call dswap(1, lambda(k), 1, lambda(l), 1)
state_ok(k) = .True.
state_ok(l) = .False.
exit
endif
enddo
endif
enddo
endif
! Compute overlap with U_in
! -------------------------
integer :: coord(2), order(N_st)
integer :: coord(2), order(N_st_diag)
overlap = -1.d0
do k=1,N_st
do k=1,shift2
do i=1,shift2
overlap(i,k) = dabs(y(i,k))
overlap(k,i) = dabs(y(k,i))
enddo
enddo
do k=1,N_st

3
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -924,6 +924,9 @@ END_PROVIDER
norm = norm*f
print *, 'norm of |T Psi_0> = ', dsqrt(norm)
if (dsqrt(norm) > 1.d0) then
stop 'Error : Norm of the SD larger than the norm of the reference.'
endif
do i=1,N_det_ref
norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s)

10
plugins/mrcepa0/mrcc.irp.f
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@ -8,8 +8,16 @@ program mrsc2sub
read_wf = .True.
SOFT_TOUCH read_wf
call print_cas_coefs
call set_generators_bitmasks_as_holes_and_particles
if (.True.) then
integer :: i,j
do j=1,N_states
do i=1,N_det
psi_coef(i,j) = CI_eigenvectors(i,j)
enddo
enddo
TOUCH psi_coef
endif
call run(N_states,energy)
if(do_pt2_end)then
call run_pt2(N_states,energy)

12
plugins/mrcepa0/mrcepa0.irp.f
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@ -8,8 +8,18 @@ program mrcepa0
read_wf = .True.
SOFT_TOUCH read_wf
call print_cas_coefs
call set_generators_bitmasks_as_holes_and_particles
if (.True.) then
integer :: i,j
do j=1,N_states
do i=1,N_det
psi_coef(i,j) = CI_eigenvectors(i,j)
enddo
enddo
TOUCH psi_coef
endif
call print_cas_coefs
call run(N_states,energy)
if(do_pt2_end)then
call run_pt2(N_states,energy)

1
plugins/mrcepa0/mrcepa0_general.irp.f
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@ -17,7 +17,6 @@ subroutine run(N_st,energy)
double precision, allocatable :: lambda(:)
allocate (lambda(N_states))
thresh_mrcc = thresh_dressed_ci
n_it_mrcc_max = n_it_max_dressed_ci

10
plugins/mrcepa0/mrsc2.irp.f
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@ -7,8 +7,16 @@ program mrsc2
mrmode = 2
read_wf = .True.
SOFT_TOUCH read_wf
call print_cas_coefs
call set_generators_bitmasks_as_holes_and_particles
if (.True.) then
integer :: i,j
do j=1,N_states
do i=1,N_det
psi_coef(i,j) = CI_eigenvectors(i,j)
enddo
enddo
TOUCH psi_coef
endif
call run(N_states,energy)
if(do_pt2_end)then
call run_pt2(N_states,energy)

14
src/Davidson/diagonalization_hs2.irp.f
View File

@ -183,24 +183,16 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
converged = .False.
double precision :: r1, r2
do k=N_st+1,N_st_diag-2,2
do k=N_st+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)
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
do k=1,N_st_diag
call normalize(u_in(1,k),sze)
enddo