mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-25 13:53:49 +01:00
minilist indices in psi_det
This commit is contained in:
Yann Garniron
parent
bd1aefc567
commit
4ddeb5c2e5
@ -20,6 +20,23 @@ subroutine alpha_callback(delta_ij_loc, i_generator, subset,iproc)
|
||||
end subroutine
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, psi_from_sorted, (N_det) ]
|
||||
&BEGIN_PROVIDER [ integer, idx_non_ref_from_sorted, (N_det) ]
|
||||
implicit none
|
||||
integer :: i,inpsisor
|
||||
|
||||
idx_non_ref_from_sorted = 0
|
||||
psi_from_sorted = 0
|
||||
|
||||
do i=1,N_det
|
||||
psi_from_sorted(psi_det_sorted_order(i)) = i
|
||||
inpsisor = psi_det_sorted_order(i)
|
||||
if(inpsisor <= 0) stop "idx_non_ref_from_sorted"
|
||||
idx_non_ref_from_sorted(inpsisor) = idx_non_ref_rev(i)
|
||||
end do
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index, subset, iproc)
|
||||
use bitmasks
|
||||
implicit none
|
||||
@ -371,17 +388,17 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine alpha_callback_mask(delta_ij_loc, sp, mask, bannedOrb, banned, indexes, indexes_end, abuf, siz, iproc)
|
||||
subroutine alpha_callback_mask(delta_ij_loc, sp, mask, bannedOrb, banned, indexes, indexes_end, rabuf, siz, iproc)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
double precision,intent(inout) :: delta_ij_loc(N_states,N_det,2)
|
||||
integer, intent(in) :: sp, indexes(0:mo_tot_num, 0:mo_tot_num), siz, iproc
|
||||
integer, intent(in) :: indexes_end(0:mo_tot_num, 0:mo_tot_num), abuf(*)
|
||||
integer, intent(in) :: indexes_end(0:mo_tot_num, 0:mo_tot_num), rabuf(*)
|
||||
logical, intent(in) :: bannedOrb(mo_tot_num,2), banned(mo_tot_num, mo_tot_num)
|
||||
integer(bit_kind), intent(in) :: mask(N_int, 2)
|
||||
integer(bit_kind) :: alpha(N_int, 2)
|
||||
integer, allocatable :: labuf(:)
|
||||
integer, allocatable :: labuf(:), abuf(:)
|
||||
logical :: ok
|
||||
integer :: i,j,k,s,st1,st2,st3,st4
|
||||
integer :: lindex(mo_tot_num,2), lindex_end(mo_tot_num, 2)
|
||||
@ -390,14 +407,19 @@ subroutine alpha_callback_mask(delta_ij_loc, sp, mask, bannedOrb, banned, indexe
|
||||
integer(bit_kind), allocatable :: det_minilist(:,:,:)
|
||||
|
||||
|
||||
allocate(labuf(N_det), putten(N_det), det_minilist(N_int, 2, N_det))
|
||||
allocate(abuf(siz), labuf(N_det), putten(N_det), det_minilist(N_int, 2, N_det))
|
||||
|
||||
do i=1,siz
|
||||
abuf(i) = psi_from_sorted(rabuf(i))
|
||||
end do
|
||||
|
||||
putten = .false.
|
||||
|
||||
st1 = indexes_end(0,0)-1 !!
|
||||
if(st1 > 0) then
|
||||
labuf(:st1) = abuf(:st1)
|
||||
do i=1,st1
|
||||
det_minilist(:,:,i) = psi_det_sorted(:,:,labuf(i))
|
||||
det_minilist(:,:,i) = psi_det(:,:,labuf(i))
|
||||
end do
|
||||
end if
|
||||
st1 += 1
|
||||
@ -428,7 +450,7 @@ subroutine alpha_callback_mask(delta_ij_loc, sp, mask, bannedOrb, banned, indexe
|
||||
labuf(st1:st2-1) = abuf(lindex(i,s1):lindex_end(i,s1))
|
||||
do j=st1,st2-1
|
||||
putten(labuf(j)) = .true.
|
||||
det_minilist(:,:,j) = psi_det_sorted(:,:,labuf(j))
|
||||
det_minilist(:,:,j) = psi_det(:,:,labuf(j))
|
||||
end do
|
||||
else
|
||||
st2 = st1
|
||||
@ -447,7 +469,7 @@ subroutine alpha_callback_mask(delta_ij_loc, sp, mask, bannedOrb, banned, indexe
|
||||
do k=lindex(j,s2), lindex_end(j,s2)
|
||||
if(.not. putten(abuf(k))) then
|
||||
labuf(st3) = abuf(k)
|
||||
det_minilist(:,:,st3) = psi_det_sorted(:,:,abuf(k))
|
||||
det_minilist(:,:,st3) = psi_det(:,:,abuf(k))
|
||||
st3 += 1
|
||||
end if
|
||||
end do
|
||||
@ -459,7 +481,7 @@ subroutine alpha_callback_mask(delta_ij_loc, sp, mask, bannedOrb, banned, indexe
|
||||
st4 = st3 + 1 + indexes_end(i,j)-indexes(i,j) -1!!
|
||||
labuf(st3:st4-1) = abuf(indexes(i,j):indexes_end(i,j)-1) !!
|
||||
do k=st3, st4-1
|
||||
det_minilist(:,:,k) = psi_det_sorted(:,:,labuf(k))
|
||||
det_minilist(:,:,k) = psi_det(:,:,labuf(k))
|
||||
end do
|
||||
else
|
||||
st4 = st3
|
||||
@ -543,7 +565,6 @@ subroutine count_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, countedGlob,
|
||||
|
||||
mobMask(1,1) = iand(negMask(1,1), det(1,1,i))
|
||||
mobMask(1,2) = iand(negMask(1,2), det(1,2,i))
|
||||
if(interesting(i) < i_gen) cycle
|
||||
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
|
||||
|
||||
|
||||
@ -656,11 +677,11 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, indexes, ab
|
||||
!if (interesting(i) < 0) then
|
||||
! stop 'prefetch interesting(i)'
|
||||
!endif
|
||||
if(interesting(i) < i_gen) cycle
|
||||
|
||||
|
||||
mobMask(1,1) = iand(negMask(1,1), det(1,1,i))
|
||||
mobMask(1,2) = iand(negMask(1,2), det(1,2,i))
|
||||
if(interesting(i) < i_gen) cycle
|
||||
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
|
||||
|
||||
if(nt > 4) cycle
|
||||
|
||||
@ -7,28 +7,11 @@ program mrcc_sto
|
||||
call dress_zmq()
|
||||
end
|
||||
|
||||
BEGIN_PROVIDER [ integer, psi_from_sorted, (N_det) ]
|
||||
&BEGIN_PROVIDER [ integer, idx_non_ref_from_sorted, (N_det) ]
|
||||
implicit none
|
||||
integer :: i,inpsisor
|
||||
|
||||
idx_non_ref_from_sorted = 0
|
||||
psi_from_sorted = 0
|
||||
|
||||
do i=1,N_det
|
||||
psi_from_sorted(psi_det_sorted_order(i)) = i
|
||||
inpsisor = psi_det_sorted_order(i)
|
||||
if(inpsisor <= 0) stop "idx_non_ref_from_sorted"
|
||||
idx_non_ref_from_sorted(inpsisor) = idx_non_ref_rev(i)
|
||||
end do
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, hij_cache_, (N_det,Nproc) ]
|
||||
&BEGIN_PROVIDER [ double precision, sij_cache_, (N_det,Nproc) ]
|
||||
&BEGIN_PROVIDER [ double precision, dIa_hla_, (N_states,N_det,Nproc) ]
|
||||
&BEGIN_PROVIDER [ double precision, dIa_sla_, (N_states,N_det,Nproc) ]
|
||||
&BEGIN_PROVIDER [ integer, idx_alpha_, (0:N_det,Nproc) ]
|
||||
BEGIN_DOC
|
||||
! temporay arrays for dress_with_alpha_buffer. Avoids realocation.
|
||||
END_DOC
|
||||
@ -71,7 +54,7 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, det_minilist, n_minil
|
||||
if(n_minilist == 1) return
|
||||
|
||||
do i=1,n_minilist
|
||||
if(idx_non_ref_from_sorted(minilist(i)) == 0) return
|
||||
if(idx_non_ref_rev(minilist(i)) == 0) return
|
||||
end do
|
||||
|
||||
shdress = 0d0
|
||||
@ -81,40 +64,20 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, det_minilist, n_minil
|
||||
PROVIDE one_anhil fock_virt_total fock_core_inactive_total one_creat
|
||||
endif
|
||||
|
||||
ll_sd = 0
|
||||
do l_sd=1,n_minilist
|
||||
ok = .true.
|
||||
k_sd = minilist(l_sd)
|
||||
!do i_I=1,N_det_ref
|
||||
! call get_excitation_degree(psi_det_sorted(1,1,k_sd),psi_ref(1,1,i_I),degree1,N_int)
|
||||
! if(degree1 == 0) then
|
||||
! ok = .false.
|
||||
! exit
|
||||
! end if
|
||||
!end do
|
||||
|
||||
!if(ok) then
|
||||
! call get_excitation(psi_det_sorted(1,1,k_sd),alpha,exc,degree1,phase,N_int)
|
||||
! if(degree1 == 0 .or. degree1 > 2) stop "minilist error"
|
||||
! call decode_exc(exc,degree1,h1,p1,h2,p2,s1,s2)
|
||||
!call get_excitation(det_minilist(1,1,l_sd),alpha,exc,degree1,phase,N_int)
|
||||
!if(degree1 == 0 .or. degree1 > 2) stop "minilist error"
|
||||
!call decode_exc(exc,degree1,h1,p1,h2,p2,s1,s2)
|
||||
!
|
||||
! ok = (mo_class(h1)(1:1) == 'A' .or. mo_class(h1)(1:1) == 'I') .and. &
|
||||
!ok = (mo_class(h1)(1:1) == 'A' .or. mo_class(h1)(1:1) == 'I') .and. &
|
||||
! (mo_class(p1)(1:1) == 'A' .or. mo_class(p1)(1:1) == 'V')
|
||||
! if(ok .and. degree1 == 2) then
|
||||
!if(ok .and. degree1 == 2) then
|
||||
! ok = (mo_class(h2)(1:1) == 'A' .or. mo_class(h2)(1:1) == 'I') .and. &
|
||||
! (mo_class(p2)(1:1) == 'A' .or. mo_class(p2)(1:1) == 'V')
|
||||
! end if
|
||||
!end if
|
||||
|
||||
if(ok) then
|
||||
ll_sd += 1
|
||||
idx_alpha_(ll_sd,iproc) = k_sd
|
||||
call i_h_j(alpha,psi_det_sorted(1,1,k_sd),N_int,hij_cache_(k_sd,iproc))
|
||||
call get_s2(alpha,psi_det_sorted(1,1,k_sd),N_int,sij_cache_(k_sd,iproc))
|
||||
end if
|
||||
call i_h_j(alpha,det_minilist(1,1,l_sd),N_int,hij_cache_(l_sd,iproc))
|
||||
call get_s2(alpha,det_minilist(1,1,l_sd),N_int,sij_cache_(l_sd,iproc))
|
||||
enddo
|
||||
if(ll_sd <= 1) return
|
||||
idx_alpha_(0,iproc) = ll_sd
|
||||
|
||||
|
||||
do i_I=1,N_det_ref
|
||||
@ -127,49 +90,54 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, det_minilist, n_minil
|
||||
dIa(i_state) = 0.d0
|
||||
enddo
|
||||
|
||||
do k_sd=1,idx_alpha_(0,iproc)
|
||||
call get_excitation_degree(psi_ref(1,1,i_I),psi_det_sorted(1,1,idx_alpha_(k_sd,iproc)),degree,N_int)
|
||||
! print *, "diden"
|
||||
do k_sd=1,n_minilist
|
||||
call get_excitation_degree(psi_ref(1,1,i_I),det_minilist(1,1,k_sd),degree,N_int)
|
||||
if (degree > 2) then
|
||||
cycle
|
||||
endif
|
||||
|
||||
call get_excitation(psi_det_sorted(1,1,idx_alpha_(k_sd,iproc)),alpha,exc,degree2,phase,N_int)
|
||||
!print *, "DEG", degree2
|
||||
call decode_exc(exc,degree2,h1,p1,h2,p2,s1,s2)
|
||||
do k=1,N_int
|
||||
tmp_det(k,1) = psi_ref(k,1,i_I)
|
||||
tmp_det(k,2) = psi_ref(k,2,i_I)
|
||||
enddo
|
||||
call get_excitation(det_minilist(1,1,k_sd),alpha,exc,degree2,phase,N_int)
|
||||
call apply_excitation(psi_ref(1,1,i_I), exc, tmp_det, ok, N_int)
|
||||
|
||||
ok2 = .false.
|
||||
do i_state=1,N_states
|
||||
dIK(i_state) = dij(i_I, idx_non_ref_from_sorted(idx_alpha_(k_sd,iproc)), i_state)
|
||||
if(dIK(i_state) /= 0d0) then
|
||||
ok2 = .true.
|
||||
endif
|
||||
enddo
|
||||
if(.not. ok2) cycle
|
||||
if((.not. ok) .and. (.not. perturbative_triples)) cycle
|
||||
|
||||
! <I| \l/ |alpha>
|
||||
do i_state=1,N_states
|
||||
dka(i_state) = 0.d0
|
||||
enddo
|
||||
|
||||
ok2 = .false.
|
||||
!do i_state=1,N_states
|
||||
! !if(dka(i_state) == 0) cycle
|
||||
! dIk(i_state) = dij(i_I, idx_non_ref_rev(minilist(k_sd)), i_state)
|
||||
! if(dIk(i_state) /= 0d0) then
|
||||
! ok2 = .true.
|
||||
! endif
|
||||
!enddo
|
||||
!if(.not. ok2) cycle
|
||||
|
||||
if (ok) then
|
||||
do l_sd=k_sd+1,idx_alpha_(0,iproc)
|
||||
call get_excitation_degree(tmp_det,psi_det_sorted(1,1,idx_alpha_(l_sd,iproc)),degree,N_int)
|
||||
phase2 = 0d0
|
||||
do l_sd=k_sd+1,n_minilist
|
||||
call get_excitation_degree(tmp_det,det_minilist(1,1,l_sd),degree,N_int)
|
||||
if (degree == 0) then
|
||||
call get_excitation(psi_ref(1,1,i_I),psi_det_sorted(1,1,idx_alpha_(l_sd,iproc)),exc,degree,phase2,N_int)
|
||||
do i_state=1,N_states
|
||||
dka(i_state) = dij(i_I, idx_non_ref_from_sorted(idx_alpha_(l_sd,iproc)), i_state) * phase * phase2
|
||||
enddo
|
||||
dIk(i_state) = dij(i_I, idx_non_ref_rev(minilist(k_sd)), i_state)
|
||||
if(dIk(i_state) /= 0d0) then
|
||||
if(phase2 == 0d0) call get_excitation(psi_ref(1,1,i_I),det_minilist(1,1,l_sd),exc,degree,phase2,N_int)
|
||||
dka(i_state) = dij(i_I, idx_non_ref_rev(minilist(l_sd)), i_state) * phase * phase2
|
||||
end if
|
||||
end do
|
||||
|
||||
!call get_excitation(psi_ref(1,1,i_I),det_minilist(1,1,l_sd),exc,degree,phase2,N_int)
|
||||
!do i_state=1,N_states
|
||||
! if(dIk(i_state) /= 0d0) dka(i_state) = dij(i_I, idx_non_ref_rev(minilist(l_sd)), i_state) * phase * phase2
|
||||
!enddo
|
||||
exit
|
||||
|
||||
endif
|
||||
enddo
|
||||
else if (perturbative_triples) then
|
||||
hka = hij_cache_(idx_alpha_(k_sd,iproc),iproc)
|
||||
hka = hij_cache_(k_sd,iproc)
|
||||
if (dabs(hka) > 1.d-12) then
|
||||
call get_delta_e_dyall_general_mp(psi_ref(1,1,i_I),alpha,Delta_E_inv)
|
||||
|
||||
@ -180,9 +148,10 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, det_minilist, n_minil
|
||||
endif
|
||||
endif
|
||||
|
||||
|
||||
if (perturbative_triples.and. (degree2 == 1) ) then
|
||||
call i_h_j(psi_ref(1,1,i_I),tmp_det,N_int,hka)
|
||||
hka = hij_cache_(idx_alpha_(k_sd,iproc),iproc) - hka
|
||||
hka = hij_cache_(k_sd,iproc) - hka
|
||||
if (dabs(hka) > 1.d-12) then
|
||||
call get_delta_e_dyall_general_mp(psi_ref(1,1,i_I),alpha,Delta_E_inv)
|
||||
do i_state=1,N_states
|
||||
@ -202,32 +171,20 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, det_minilist, n_minil
|
||||
enddo
|
||||
if(.not. ok2) cycle
|
||||
|
||||
do l_sd=1,idx_alpha_(0,iproc)
|
||||
k_sd = idx_alpha_(l_sd,iproc)
|
||||
hla = hij_cache_(k_sd,iproc)
|
||||
sla = sij_cache_(k_sd,iproc)
|
||||
do l_sd=1,n_minilist
|
||||
k_sd = minilist(l_sd)
|
||||
hla = hij_cache_(l_sd,iproc)
|
||||
sla = sij_cache_(l_sd,iproc)
|
||||
do i_state=1,N_states
|
||||
! dIa_hla_(i_state,k_sd,iproc) = dIa(i_state) * hla
|
||||
! dIa_sla_(i_state,k_sd,iproc) = dIa(i_state) * sla
|
||||
! enddo
|
||||
! enddo
|
||||
! do l_sd=1,idx_alpha_(0,iproc)
|
||||
! do i_state=1,N_states
|
||||
k_sd = idx_alpha_(l_sd,iproc)
|
||||
m_sd = psi_from_sorted(k_sd)
|
||||
hdress = dIa(i_state) * hla * psi_ref_coef(i_I,i_state)
|
||||
sdress = dIa(i_state) * sla * psi_ref_coef(i_I,i_state)
|
||||
! hdress = dIa_hla_(i_state,k_sd,iproc) * psi_ref_coef(i_I,i_state)
|
||||
! sdress = dIa_sla_(i_state,k_sd,iproc) * psi_ref_coef(i_I,i_state)
|
||||
!$OMP ATOMIC
|
||||
delta_ij_loc(i_state,m_sd,1) += hdress
|
||||
delta_ij_loc(i_state,k_sd,1) += hdress
|
||||
!$OMP ATOMIC
|
||||
delta_ij_loc(i_state,m_sd,2) += sdress
|
||||
!print *, "ENDRES"
|
||||
delta_ij_loc(i_state,k_sd,2) += sdress
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user