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MRCC eigenfunction of S2

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This commit is contained in:
Anthony Scemama 2016-11-09 22:00:44 +01:00
parent 2a2e099bca
commit 5c56e066fc
3 changed files with 63 additions and 45 deletions
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25
plugins/MRCC_Utils/amplitudes.irp.f
View File

@ -137,6 +137,7 @@ END_PROVIDER
BEGIN_PROVIDER [ integer, mrcc_AtA_ind, (N_det_ref * n_exc_active) ]
&BEGIN_PROVIDER [ double precision, mrcc_AtA_val, (N_states, N_det_ref * n_exc_active) ]
&BEGIN_PROVIDER [ double precision, mrcc_AtS2A_val, (N_states, N_det_ref * n_exc_active) ]
&BEGIN_PROVIDER [ integer, mrcc_col_shortcut, (n_exc_active) ]
&BEGIN_PROVIDER [ integer, mrcc_N_col, (n_exc_active) ]
implicit none
@ -145,11 +146,15 @@ END_PROVIDER
END_DOC
integer :: AtA_size, i,k
integer :: at_roww, at_row, wk, a_coll, a_col, r1, r2, s
double precision, allocatable :: t(:), A_val_mwen(:,:)
double precision, allocatable :: t(:), ts(:), A_val_mwen(:,:), As2_val_mwen(:,:)
integer, allocatable :: A_ind_mwen(:)
integer(bit_kind) :: det1(N_int,2), det2(N_int,2)
double precision :: sij
PROVIDE psi_non_ref S_z2_Sz S_z
mrcc_AtA_ind(:) = 0
mrcc_AtA_val(:,:) = 0.d0
mrcc_AtS2A_val(:,:) = 0.d0
mrcc_col_shortcut(:) = 0
mrcc_N_col(:) = 0
AtA_size = 0
@ -157,9 +162,11 @@ END_PROVIDER
!$OMP PARALLEL default(none) shared(k, active_excitation_to_determinants_idx,&
!$OMP active_excitation_to_determinants_val, hh_nex) &
!$OMP private(at_row, a_col, t, i, r1, r2, wk, A_ind_mwen, A_val_mwen, a_coll, at_roww)&
!$OMP shared(N_states,mrcc_col_shortcut, mrcc_N_col, AtA_size, mrcc_AtA_val, mrcc_AtA_ind, n_exc_active, active_pp_idx)
allocate(A_val_mwen(N_states,hh_nex), A_ind_mwen(hh_nex), t(N_states))
!$OMP private(at_row, a_col, t, ts, i, r1, r2, wk, A_ind_mwen, A_val_mwen,&
!$OMP det1,det2,As2_val_mwen, a_coll, at_roww,sij) &
!$OMP shared(N_states,mrcc_col_shortcut, mrcc_N_col, AtA_size, mrcc_AtA_val, mrcc_AtA_ind, &
!$OMP n_exc_active, active_pp_idx,psi_non_ref,N_int,S_z2_Sz, mrcc_AtS2A_val)
allocate(A_val_mwen(N_states,hh_nex), As2_val_mwen(N_states,hh_nex), A_ind_mwen(hh_nex), t(N_states), ts(N_states))
!$OMP DO schedule(dynamic, 100)
do at_roww = 1, n_exc_active ! hh_nex
@ -170,6 +177,7 @@ END_PROVIDER
do a_coll = 1, n_exc_active
a_col = active_pp_idx(a_coll)
t(:) = 0d0
ts(:) = 0d0
r1 = 1
r2 = 1
do while ((active_excitation_to_determinants_idx(r1, at_roww) /= 0).and.(active_excitation_to_determinants_idx(r2, a_coll) /= 0))
@ -178,8 +186,12 @@ END_PROVIDER
else if(active_excitation_to_determinants_idx(r1, at_roww) < active_excitation_to_determinants_idx(r2, a_coll)) then
r1 = r1+1
else
det1(:,:) = psi_non_ref(:,:, active_excitation_to_determinants_idx(r1,at_roww))
det2(:,:) = psi_non_ref(:,:, active_excitation_to_determinants_idx(r2,a_coll))
call get_s2(det1, det2,N_int,sij)
do s=1,N_states
t(s) = t(s) - active_excitation_to_determinants_val(s,r1, at_roww) * active_excitation_to_determinants_val(s,r2, a_coll)
ts(s) = ts(s) - active_excitation_to_determinants_val(s,r1, at_roww) * active_excitation_to_determinants_val(s,r2, a_coll) * sij
enddo
r1 = r1+1
r2 = r2+1
@ -189,6 +201,7 @@ END_PROVIDER
if(a_col == at_row) then
do s=1,N_states
t(s) = t(s) + 1.d0
ts(s) = ts(s) + S_z2_Sz
enddo
end if
if(sum(abs(t)) /= 0.d0) then
@ -196,6 +209,7 @@ END_PROVIDER
A_ind_mwen(wk) = a_col
do s=1,N_states
A_val_mwen(s,wk) = t(s)
As2_val_mwen(s,wk) = ts(s)
enddo
end if
end do
@ -212,6 +226,7 @@ END_PROVIDER
mrcc_AtA_ind(AtA_size+i) = A_ind_mwen(i)
do s=1,N_states
mrcc_AtA_val(s,AtA_size+i) = A_val_mwen(s,i)
mrcc_AtS2A_val(s,AtA_size+i) = As2_val_mwen(s,i)
enddo
enddo
AtA_size += wk
@ -219,7 +234,7 @@ END_PROVIDER
end if
end do
!$OMP END DO NOWAIT
deallocate (A_ind_mwen, A_val_mwen, t)
deallocate (A_ind_mwen, A_val_mwen, As2_val_mwen, t, ts)
!$OMP END PARALLEL
print *, "ATA SIZE", ata_size

29
plugins/MRCC_Utils/mrcc_utils.irp.f
View File

@ -626,8 +626,6 @@ END_PROVIDER
double precision :: norm, cx, res
integer, allocatable :: lref(:), A_ind_mwen(:)
double precision :: phase
! double precision , allocatable :: mrcc_AtA_val(:,:)
! integer, allocatable :: mrcc_AtA_ind(:), col_shortcut(:), , mrcc_N_col(:)
double precision, allocatable :: rho_mrcc_init(:,:)
@ -635,13 +633,10 @@ END_PROVIDER
print *, "TI", hh_nex, N_det_non_ref
allocate(rho_mrcc_init(N_det_non_ref, N_states))
allocate(x_new(hh_nex))
allocate(x(hh_nex), AtB(hh_nex))
x = 0d0
allocate(x_new(hh_nex))
do s=1,N_states
@ -712,28 +707,37 @@ END_PROVIDER
x_new = x
double precision :: s2(N_states), s2_local, dx
double precision :: factor, resold
factor = 1.d0
resold = huge(1.d0)
do k=0,100000
!$OMP PARALLEL default(shared) private(cx, i, j, a_col, a_coll)
!$OMP PARALLEL default(shared) private(cx, dx, i, j, a_col, a_coll, s2_local)
!$OMP DO
do i=1,N_det_non_ref
rho_mrcc(i,s) = rho_mrcc_init(i,s) ! 0d0
rho_mrcc(i,s) = rho_mrcc_init(i,s)
enddo
!$OMP END DO
s2(s) = 0.d0
!$OMP DO
do a_coll = 1, n_exc_active !: hh_nex
do a_coll = 1, n_exc_active
a_col = active_pp_idx(a_coll)
cx = 0d0
cx = 0.d0
dx = 0.d0
do i=mrcc_col_shortcut(a_coll), mrcc_col_shortcut(a_coll) + mrcc_N_col(a_coll) - 1
cx = cx + x(mrcc_AtA_ind(i)) * mrcc_AtA_val(s,i)
dx = dx + x(mrcc_AtA_ind(i)) * mrcc_AtS2A_val(s,i)
s2_local = s2_local + X(a_col)*X(mrcc_AtA_ind(i))*mrcc_AtS2A_val(s,i)
end do
x_new(a_col) = AtB(a_col) + cx * factor
x_new(a_col) = AtB(a_col) + (cx+dx) * factor
end do
!$OMP END DO
!$OMP CRITICAL
s2(s) = s2(s) + s2_local
!$OMP END CRITICAL
!$OMP END PARALLEL
@ -756,14 +760,13 @@ END_PROVIDER
resold = res
if(mod(k, 100) == 0) then
print *, "res ", k, res, factor
print *, "res ", k, res, s2(s)
end if
if(res < 1d-9) exit
end do
norm = 0.d0
do i=1,N_det_non_ref
norm = norm + rho_mrcc(i,s)*rho_mrcc(i,s)

54
src/Determinants/s2.irp.f
View File

@ -1,36 +1,36 @@
subroutine get_s2(key_i,key_j,Nint,s2)
implicit none
use bitmasks
BEGIN_DOC
! Returns <S^2>
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2)
integer(bit_kind), intent(in) :: key_j(Nint,2)
double precision, intent(out) :: s2
integer :: exc(0:2,2,2)
integer :: degree
double precision :: phase_spsm
integer :: nup, i
s2 = 0.d0
!$FORCEINLINE
call get_excitation_degree(key_i,key_j,degree,Nint)
select case (degree)
case(2)
call get_double_excitation(key_j,key_i,exc,phase_spsm,Nint)
if (exc(0,1,1) == 1) then ! Mono alpha + mono-beta
if ( (exc(1,1,1) == exc(1,2,2)).and.(exc(1,1,2) == exc(1,2,1)) ) then
s2 = -phase_spsm
endif
endif
case(0)
implicit none
use bitmasks
BEGIN_DOC
! Returns <S^2>
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2)
integer(bit_kind), intent(in) :: key_j(Nint,2)
double precision, intent(out) :: s2
integer :: exc(0:2,2,2)
integer :: degree
double precision :: phase_spsm
integer :: nup, i
s2 = 0.d0
!$FORCEINLINE
call get_excitation_degree(key_i,key_j,degree,Nint)
select case (degree)
case(2)
call get_double_excitation(key_j,key_i,exc,phase_spsm,Nint)
if (exc(0,1,1) == 1) then ! Mono alpha + mono-beta
if ( (exc(1,1,1) == exc(1,2,2)).and.(exc(1,1,2) == exc(1,2,1)) ) then
s2 = -phase_spsm
endif
endif
case(0)
nup = 0
do i=1,Nint
nup += popcnt(iand(xor(key_i(i,1),key_i(i,2)),key_i(i,1)))
enddo
s2 = dble(nup)
end select
end select
end
BEGIN_PROVIDER [ double precision, S_z ]