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Merge branch 'garniron-alpha_factory'

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This commit is contained in:
Anthony Scemama 2018-03-05 17:26:57 +01:00
commit b509cb183b
9 changed files with 155 additions and 49 deletions
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4
plugins/Bk/dressing.irp.f
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@ -1,4 +1,4 @@
subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, minilist, det_minilist, n_minilist, alpha, iproc)
subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc)
use bitmasks
implicit none
BEGIN_DOC
@ -8,7 +8,7 @@ subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, minilist, det
!n_minilist : size of minilist
!alpha : alpha determinant
END_DOC
integer, intent(in) :: Nint, Ndet, Nstates, n_minilist, iproc
integer, intent(in) :: Nint, Ndet, Nstates, n_minilist, iproc, i_gen
integer(bit_kind), intent(in) :: alpha(Nint,2), det_minilist(Nint, 2, n_minilist)
integer,intent(in) :: minilist(n_minilist)
double precision, intent(inout) :: delta_ij_loc(Nstates,Ndet,2)

8
plugins/Full_CI_ZMQ/selection.irp.f
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@ -773,6 +773,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
if(tip == 3) then
puti = p(1, mi)
if(bannedOrb(puti, mi)) return
do i = 1, 3
putj = p(i, ma)
if(banned(putj,puti,bant)) cycle
@ -795,11 +796,12 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
h2 = h(1,2)
do j = 1,2
putj = p(j, 2)
if(bannedOrb(putj, 2)) cycle
p2 = p(turn2(j), 2)
do i = 1,2
puti = p(i, 1)
if(banned(puti,putj,bant)) cycle
if(banned(puti,putj,bant) .or. bannedOrb(puti,1)) cycle
p1 = p(turn2(i), 1)
hij = mo_bielec_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
@ -814,8 +816,10 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
h2 = h(2, ma)
do i=1,3
puti = p(i, ma)
if(bannedOrb(puti,ma)) cycle
do j=i+1,4
putj = p(j, ma)
if(bannedOrb(putj,ma)) cycle
if(banned(puti,putj,1)) cycle
i1 = turn2d(1, i, j)
@ -832,7 +836,9 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
p1 = p(1, mi)
do i=1,3
puti = p(turn3(1,i), ma)
if(bannedOrb(puti,ma)) cycle
putj = p(turn3(2,i), ma)
if(bannedOrb(putj,ma)) cycle
if(banned(puti,putj,1)) cycle
p2 = p(i, ma)

18
plugins/dress_zmq/alpha_factory.irp.f
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@ -364,19 +364,9 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
if(siz > size(abuf)) stop "buffer too small in alpha_factory"
!abuf = 0
call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, indexes_end, abuf, interesting)
!indexes_end(:,:) -= 1
!do i=1,siz
! if(abuf(i) < 1 .or. abuf(i) > N_det) stop "foireous abuf"
!end do
!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, iproc)
call alpha_callback_mask(delta_ij_loc, i_generator, 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
enddo
if(s1 /= s2) monoBdo = .false.
@ -386,12 +376,12 @@ 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, rabuf, siz, iproc)
subroutine alpha_callback_mask(delta_ij_loc, i_gen, 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) :: sp, indexes(0:mo_tot_num, 0:mo_tot_num), siz, iproc, i_gen
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)
@ -487,7 +477,7 @@ subroutine alpha_callback_mask(delta_ij_loc, sp, mask, bannedOrb, banned, indexe
!APPLY PART
if(st4 > 1) then
call apply_particles(mask, s1, i, s2, j, alpha, ok, N_int)
call dress_with_alpha_buffer(N_states, N_det, N_int, delta_ij_loc, labuf, det_minilist, st4-1, alpha, iproc)
call dress_with_alpha_buffer(N_states, N_det, N_int, delta_ij_loc, i_gen, labuf, det_minilist, st4-1, alpha, iproc)
end if
end do

17
plugins/dress_zmq/dress_stoch_routines.irp.f
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@ -250,21 +250,22 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
time = omp_get_wtime()
if(time - timeLast > 1d0 .or. (.not. loop)) then
if((time - timeLast > 2d0) .or. (.not. loop)) then
timeLast = time
cur_cp = N_cp
if(.not. actually_computed(dress_jobs(1))) cycle pullLoop
do i=2,N_det_generators
do i=1,N_det_generators
if(.not. actually_computed(dress_jobs(i))) then
cur_cp = done_cp_at(i-1)
if(i /= 1) then
cur_cp = done_cp_at(i-1)
else
cur_cp = 0
end if
exit
end if
end do
if(cur_cp == 0) cycle pullLoop
double precision :: su, su2, eqt, avg, E0, val
integer, external :: zmq_abort
@ -282,6 +283,8 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
if(cp_first_tooth(cur_cp) <= comb_teeth) then
E0 = E0 + dress_detail(istate, first_det_of_teeth(cp_first_tooth(cur_cp))) * (1d0-fractage(cp_first_tooth(cur_cp)))
end if
call wall_time(time)
if ((dabs(eqt) < relative_error .and. cps_N(cur_cp) >= 5) .or. total_computed == N_det_generators) then
! Termination

47
plugins/mrcc_sto/mrcc_sto.irp.f
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@ -22,7 +22,7 @@ END_PROVIDER
subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, det_minilist, n_minilist, alpha, iproc)
subroutine dress_with_alpha_buffer(delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc)
use bitmasks
implicit none
BEGIN_DOC
@ -33,7 +33,7 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, det_minilist, n_minil
!alpha : alpha determinant
END_DOC
integer(bit_kind), intent(in) :: alpha(N_int,2), det_minilist(N_int, 2, n_minilist)
integer,intent(in) :: minilist(n_minilist), n_minilist, iproc
integer,intent(in) :: minilist(n_minilist), n_minilist, iproc, i_gen
double precision, intent(inout) :: delta_ij_loc(N_states,N_det,2)
@ -62,28 +62,29 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, det_minilist, n_minil
if (perturbative_triples) then
PROVIDE one_anhil fock_virt_total fock_core_inactive_total one_creat
endif
canbediamond = 0
do l_sd=1,n_minilist
call get_excitation(det_minilist(1,1,l_sd),alpha,exc,degree1,phase,N_int)
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)
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
if(ok) then
canbediamond += 1
excs_(:,:,:,l_sd,iproc) = exc(:,:,:)
phases_(l_sd, iproc) = phase
else
phases_(l_sd, iproc) = 0d0
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))
call i_h_j_s2(alpha,det_minilist(1,1,l_sd),N_int,hij_cache_(l_sd,iproc), sij_cache_(l_sd,iproc))
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
if(ok) then
canbediamond += 1
excs_(:,:,:,l_sd,iproc) = exc(:,:,:)
phases_(l_sd, iproc) = phase
else
phases_(l_sd, iproc) = 0d0
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))
call i_h_j_s2(alpha,det_minilist(1,1,l_sd),N_int,hij_cache_(l_sd,iproc), sij_cache_(l_sd,iproc))
enddo
if(canbediamond <= 1) return
@ -190,9 +191,9 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, det_minilist, n_minil
do i_state=1,N_states
hdress = dIa(i_state) * hla * psi_ref_coef(i_I,i_state)
sdress = dIa(i_state) * sla * psi_ref_coef(i_I,i_state)
!$OMP ATOMIC
!!!$OMP ATOMIC
delta_ij_loc(i_state,k_sd,1) += hdress
!$OMP ATOMIC
!!!$OMP ATOMIC
delta_ij_loc(i_state,k_sd,2) += sdress
enddo
enddo

7
plugins/mrcepa0/mrcc_stoch_routines.irp.f
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@ -332,8 +332,11 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
E0 = E0 + mrcc_detail(1, first_det_of_teeth(cp_first_tooth(cur_cp))) * (1d0-fractage(cp_first_tooth(cur_cp)))
end if
print '(I5,F15.7,E12.4,F10.2)', cur_cp, E(mrcc_stoch_istate)+E0+avg, eqt, time-timeInit
if(cur_cp /= old_cur_cp) then
old_cur_cp = cur_cp
print '(I5,F15.7,E12.4,F10.2)', cur_cp, E(mrcc_stoch_istate)+E0+avg, eqt, time-timeInit
end if
if ((dabs(eqt) < relative_error .and. cps_N(cur_cp) >= 30) .or. total_computed == N_det_generators) then
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
call sleep(1)

1
plugins/shiftedbk/NEEDED_CHILDREN_MODULES Normal file
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@ -0,0 +1 @@
dress_zmq

12
plugins/shiftedbk/README.rst Normal file
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@ -0,0 +1,12 @@
=========
shiftedbk
=========
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.

90
plugins/shiftedbk/shifted_bk.irp.f Normal file
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@ -0,0 +1,90 @@
program mrcc_sto
implicit none
BEGIN_DOC
! TODO
END_DOC
call dress_zmq()
end
BEGIN_PROVIDER [ double precision, fock_diag_tmp_, (2,mo_tot_num+1,Nproc) ]
&BEGIN_PROVIDER [ integer, current_generator_, (Nproc) ]
implicit none
current_generator_(:) = 0
END_PROVIDER
subroutine dress_with_alpha_buffer(delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc)
use bitmasks
implicit none
BEGIN_DOC
!delta_ij_loc(:,:,1) : dressing column for H
!delta_ij_loc(:,:,2) : dressing column for S2
!i_gen : generator index in psi_det_generators
!minilist : indices of determinants connected to alpha ( in psi_det_sorted )
!n_minilist : size of minilist
!alpha : alpha determinant
END_DOC
integer(bit_kind), intent(in) :: alpha(N_int,2), det_minilist(N_int, 2, n_minilist)
integer,intent(in) :: minilist(n_minilist), n_minilist, iproc, i_gen
double precision, intent(inout) :: delta_ij_loc(N_states,N_det,2)
double precision :: hii, hij, sij, delta_e
double precision, external :: diag_H_mat_elem_fock
integer :: i,j,k,l,m, l_sd
double precision, save :: tot = 0d0
double precision :: de(N_states), val, tmp
stop "shiftedbk currently does not work"
if(current_generator_(iproc) /= i_gen) then
current_generator_(iproc) = i_gen
call build_fock_tmp(fock_diag_tmp_(1,1,iproc),psi_det_generators(1,1,i_gen),N_int)
end if
hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_gen),alpha,fock_diag_tmp_(1,1,iproc),N_int)
do i=1,N_states
de(i) = (E0_denominator(i) - hii)
end do
do i=1,N_states
val = 0D0
do l_sd=1,n_minilist
call i_h_j_s2(alpha,det_minilist(1,1,l_sd),N_int,hij, sij)
val += hij
end do
val = 2d0 * val
tmp = dsqrt(de(i)**2 + val**2)
if(de(i) < 0d0) tmp = -tmp
delta_ij_loc(i, minilist(l_sd), 1) += 0.5d0 * (tmp - de(i)) ! * psi_coef(minilist(l_sd), i)
end do
end subroutine
BEGIN_PROVIDER [ logical, initialize_E0_denominator ]
implicit none
BEGIN_DOC
! If true, initialize pt2_E0_denominator
END_DOC
initialize_E0_denominator = .True.
END_PROVIDER
BEGIN_PROVIDER [ double precision, E0_denominator, (N_states) ]
implicit none
BEGIN_DOC
! E0 in the denominator of the PT2
END_DOC
if (initialize_E0_denominator) then
E0_denominator(1:N_states) = psi_energy(1:N_states)
! call ezfio_get_full_ci_zmq_energy(pt2_E0_denominator(1))
! pt2_E0_denominator(1) -= nuclear_repulsion
! pt2_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion
! pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
else
E0_denominator = -huge(1.d0)
endif
END_PROVIDER