mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-25 05:43:47 +01:00
working and less slow mrcc_sto
This commit is contained in:
Yann Garniron
parent
5150497318
commit
ea99cc29b3
@ -2,11 +2,12 @@ use bitmasks
|
||||
|
||||
|
||||
|
||||
subroutine alpha_callback(delta_ij_loc, i_generator, subset)
|
||||
subroutine alpha_callback(delta_ij_loc, i_generator, subset,iproc)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: i_generator, subset
|
||||
double precision,intent(inout) :: delta_ij_loc(N_states,N_det,2)
|
||||
integer, intent(in) :: iproc
|
||||
|
||||
integer :: k,l
|
||||
|
||||
@ -14,12 +15,12 @@ subroutine alpha_callback(delta_ij_loc, i_generator, subset)
|
||||
|
||||
|
||||
do l=1,N_generators_bitmask
|
||||
call generate_singles_and_doubles(delta_ij_loc, i_generator,l,subset)
|
||||
call generate_singles_and_doubles(delta_ij_loc, i_generator,l,subset,iproc)
|
||||
enddo
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index, subset)
|
||||
subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index, subset, iproc)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -28,6 +29,8 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
|
||||
|
||||
double precision,intent(inout) :: delta_ij_loc(N_states,N_det,2)
|
||||
integer, intent(in) :: i_generator, subset, bitmask_index
|
||||
integer, intent(in) :: iproc
|
||||
|
||||
|
||||
integer :: h1,h2,s1,s2,s3,i1,i2,ib,sp,k,i,j,nt,ii,n
|
||||
integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2), pmask(N_int, 2)
|
||||
@ -356,7 +359,7 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
|
||||
!print *, "IND1", indexes(1,:)
|
||||
!print *, "IND2", indexes_end(1,:)
|
||||
!stop
|
||||
call alpha_callback_mask(delta_ij_loc, sp, mask, bannedOrb, banned, indexes, indexes_end, abuf, siz)
|
||||
call alpha_callback_mask(delta_ij_loc, sp, mask, bannedOrb, banned, indexes, indexes_end, abuf, siz, iproc)
|
||||
|
||||
!call dress_with_alpha_buffer(delta_ij_loc, minilist, interesting(0), abuf, n)
|
||||
end if
|
||||
@ -368,12 +371,12 @@ 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)
|
||||
subroutine alpha_callback_mask(delta_ij_loc, sp, mask, bannedOrb, banned, indexes, indexes_end, abuf, 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
|
||||
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(*)
|
||||
logical, intent(in) :: bannedOrb(mo_tot_num,2), banned(mo_tot_num, mo_tot_num)
|
||||
integer(bit_kind), intent(in) :: mask(N_int, 2)
|
||||
@ -456,7 +459,7 @@ subroutine alpha_callback_mask(delta_ij_loc, sp, mask, bannedOrb, banned, indexe
|
||||
call apply_particles(mask, s1, i, s2, j, alpha, ok, N_int)
|
||||
!if(.not. ok) stop "non existing alpha......"
|
||||
!print *, "willcall", st4-1, size(labuf)
|
||||
call dress_with_alpha_buffer(delta_ij_loc, labuf, st4-1, alpha)
|
||||
call dress_with_alpha_buffer(delta_ij_loc, labuf, st4-1, alpha, iproc)
|
||||
!call dress_with_alpha_buffer(delta_ij_loc, abuf, siz, alpha, 1)
|
||||
end if
|
||||
end do
|
||||
|
||||
@ -54,7 +54,7 @@ subroutine run_dress_slave(thread,iproc,energy)
|
||||
if(task_id /= 0) then
|
||||
read (task,*) subset, i_generator
|
||||
delta_ij_loc = 0d0
|
||||
call alpha_callback(delta_ij_loc, i_generator, subset)
|
||||
call alpha_callback(delta_ij_loc, i_generator, subset, iproc)
|
||||
|
||||
!!! SET DRESSING COLUMN?
|
||||
!do i=1,N_det
|
||||
|
||||
@ -24,7 +24,17 @@ end
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, n_minilist, alpha)
|
||||
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
|
||||
END_PROVIDER
|
||||
|
||||
subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, n_minilist, alpha, iproc)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -35,31 +45,29 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, n_minilist, alpha)
|
||||
!alpha : alpha determinant
|
||||
END_DOC
|
||||
integer(bit_kind), intent(in) :: alpha(N_int,2)
|
||||
integer,intent(in) :: minilist(n_minilist), n_minilist
|
||||
integer,intent(in) :: minilist(n_minilist), n_minilist, iproc
|
||||
double precision, intent(inout) :: delta_ij_loc(N_states,N_det,2)
|
||||
|
||||
|
||||
integer :: i,j,k,l,m
|
||||
integer :: degree1, degree2, degree
|
||||
integer, allocatable :: idx_alpha(:)
|
||||
|
||||
double precision :: hIk, hla, hIl, sla, dIk(N_states), dka(N_states), dIa(N_states), hka
|
||||
double precision, allocatable :: dIa_hla(:,:), dIa_sla(:,:)
|
||||
double precision :: phase, phase2
|
||||
double precision :: ci_inv(N_states)
|
||||
integer :: exc(0:2,2,2)
|
||||
integer :: h1,h2,p1,p2,s1,s2
|
||||
integer(bit_kind) :: tmp_det(N_int,2), ctrl
|
||||
integer :: i_state, k_sd, l_sd, m_sd, ll_sd, i_I
|
||||
double precision, allocatable :: hij_cache(:), sij_cache(:)
|
||||
double precision :: Delta_E_inv(N_states)
|
||||
double precision :: sdress, hdress
|
||||
double precision :: c0(N_states)
|
||||
logical :: ok, ok2
|
||||
integer :: old_ninc
|
||||
double precision :: shdress
|
||||
|
||||
PROVIDE mo_class
|
||||
|
||||
|
||||
|
||||
if(n_minilist == 1) return
|
||||
|
||||
shdress = 0d0
|
||||
@ -74,53 +82,45 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, n_minilist, alpha)
|
||||
if(degree1 <= 2) return
|
||||
end do
|
||||
|
||||
allocate(hij_cache(N_det), sij_cache(N_det))
|
||||
allocate (dIa_hla(N_states,N_det), dIa_sla(N_states,N_det))
|
||||
allocate (idx_alpha(0:n_minilist))
|
||||
|
||||
|
||||
do i_state=1,N_states
|
||||
c0(i_state) = 1.d0/psi_coef(dressed_column_idx(i_state),i_state)
|
||||
enddo
|
||||
ll_sd = 0
|
||||
do l_sd=1,n_minilist
|
||||
ok = .true.
|
||||
k_sd = minilist(l_sd)
|
||||
!if(idx_non_ref_rev(k_sd) == 0) cycle
|
||||
|
||||
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)
|
||||
!
|
||||
! if(h1 > 10 .or. p1 < 7 .or. p1 == 8 .or. p1 == 9) ok = .false.
|
||||
! if(ok .and. degree1 == 2) then
|
||||
! if(h2 > 10 .or. p2 < 7 .or. p2 == 8 .or. p2 == 9) ok = .false.
|
||||
!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
|
||||
! !if(degree1 == 0 .or. degree1 > 2) stop "minilist error"
|
||||
! !iand(xor(psi_det_sorted(i,2,k_sd), alpha(i,2)), alpha(i,2))
|
||||
!end if
|
||||
!end do
|
||||
if(idx_non_ref_from_sorted(k_sd) == 0) ok = .false.
|
||||
|
||||
!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)
|
||||
!
|
||||
! 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
|
||||
! 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( xor(ok, idx_non_ref_from_sorted(k_sd) > 0)) stop "BUGUE"
|
||||
if(ok) then
|
||||
ll_sd += 1
|
||||
idx_alpha(ll_sd) = k_sd
|
||||
! call i_h_j(alpha,psi_non_ref(1,1,idx_alpha(l_sd)),N_int,hij_cache(k_sd))
|
||||
! call get_s2(alpha,psi_non_ref(1,1,idx_alpha(l_sd)),N_int,sij_cache(k_sd))
|
||||
call i_h_j(alpha,psi_det_sorted(1,1,k_sd),N_int,hij_cache(k_sd))
|
||||
call get_s2(alpha,psi_det_sorted(1,1,k_sd),N_int,sij_cache(k_sd))
|
||||
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
|
||||
enddo
|
||||
if(ll_sd <= 1) return
|
||||
idx_alpha(0) = ll_sd
|
||||
idx_alpha_(0,iproc) = ll_sd
|
||||
|
||||
|
||||
do i_I=1,N_det_ref
|
||||
@ -133,18 +133,14 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, n_minilist, alpha)
|
||||
dIa(i_state) = 0.d0
|
||||
enddo
|
||||
|
||||
do k_sd=1,idx_alpha(0)
|
||||
!print *, "idx ", k_sd
|
||||
!print *, "idx2", idx_alpha(k_sd)
|
||||
!print *, "ref
|
||||
!if(idx_non_ref_rev(idx_alpha(k_sd)) == 0) cycle
|
||||
call get_excitation_degree(psi_ref(1,1,i_I),psi_det_sorted(1,1,idx_alpha(k_sd)),degree,N_int)
|
||||
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"
|
||||
if (degree > 2) then
|
||||
cycle
|
||||
endif
|
||||
|
||||
call get_excitation(psi_det_sorted(1,1,idx_alpha(k_sd)),alpha,exc,degree2,phase,N_int)
|
||||
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
|
||||
@ -155,8 +151,11 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, n_minilist, alpha)
|
||||
|
||||
ok2 = .false.
|
||||
do i_state=1,N_states
|
||||
dIK(i_state) = dij(i_I, idx_non_ref_from_sorted(idx_alpha(k_sd)), i_state)
|
||||
if(dIK(i_state) /= 0d0) ok2 = .true.
|
||||
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.
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
if(.not. ok2) cycle
|
||||
|
||||
@ -166,18 +165,18 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, n_minilist, alpha)
|
||||
enddo
|
||||
|
||||
if (ok) then
|
||||
do l_sd=k_sd+1,idx_alpha(0)
|
||||
call get_excitation_degree(tmp_det,psi_det_sorted(1,1,idx_alpha(l_sd)),degree,N_int)
|
||||
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)
|
||||
if (degree == 0) then
|
||||
call get_excitation(psi_ref(1,1,i_I),psi_det_sorted(1,1,idx_alpha(l_sd)),exc,degree,phase2,N_int)
|
||||
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)), i_state) * phase * phase2
|
||||
dka(i_state) = dij(i_I, idx_non_ref_from_sorted(idx_alpha_(l_sd,iproc)), i_state) * phase * phase2
|
||||
enddo
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
else if (perturbative_triples) then
|
||||
hka = hij_cache(idx_alpha(k_sd))
|
||||
hka = hij_cache_(idx_alpha_(k_sd,iproc),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)
|
||||
|
||||
@ -190,7 +189,7 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, n_minilist, alpha)
|
||||
|
||||
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)) - hka
|
||||
hka = hij_cache_(idx_alpha_(k_sd,iproc),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
|
||||
@ -210,33 +209,23 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, n_minilist, alpha)
|
||||
enddo
|
||||
if(.not. ok2) cycle
|
||||
|
||||
do i_state=1,N_states
|
||||
ci_inv(i_state) = psi_ref_coef_inv(i_I,i_state)
|
||||
enddo
|
||||
do l_sd=1,idx_alpha(0)
|
||||
k_sd = idx_alpha(l_sd)
|
||||
hla = hij_cache(k_sd)
|
||||
sla = sij_cache(k_sd)
|
||||
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 i_state=1,N_states
|
||||
dIa_hla(i_state,k_sd) = dIa(i_state) * hla
|
||||
dIa_sla(i_state,k_sd) = dIa(i_state) * sla
|
||||
enddo
|
||||
enddo
|
||||
do i_state=1,N_states
|
||||
do l_sd=1,idx_alpha(0)
|
||||
!print *, "DRES"
|
||||
!print *, i_state, idx_alpha(l_sd)
|
||||
k_sd = idx_alpha(l_sd)
|
||||
! 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_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state)! * c0(i_state)
|
||||
sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state)! * c0(i_state)
|
||||
!!$OMP ATOMIC
|
||||
!shdress += 1d0
|
||||
nalp += 1
|
||||
if(hdress /= 0d0) then
|
||||
ninc = ninc + 1
|
||||
!print *, "grepme2", hdress, shdress
|
||||
end if
|
||||
hdress = dIa(i_state) * hla * psi_ref_coef(i_I,i_state)
|
||||
sdress = dIa(i_state) * sla * psi_ref_coef(i_I,i_state)
|
||||
! hdress = dIa_hla_(i_state,k_sd,iproc) * psi_ref_coef(i_I,i_state)
|
||||
! sdress = dIa_sla_(i_state,k_sd,iproc) * psi_ref_coef(i_I,i_state)
|
||||
!$OMP ATOMIC
|
||||
delta_ij_loc(i_state,m_sd,1) += hdress
|
||||
!$OMP ATOMIC
|
||||
@ -246,10 +235,6 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, n_minilist, alpha)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!if(ninc /= old_ninc) then
|
||||
! nalp = nalp + 1
|
||||
! !print "(A8,I20,I20,E15.5)", "grepme", alpha(1,1), alpha(1,2), shdress
|
||||
!end if
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user