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corrected mrsc2 for large systems

This commit is contained in:
Yann GARNIRON 2016-05-26 13:52:48 +02:00
parent c7c3e9d64b
commit 39618c4300
5 changed files with 90 additions and 50 deletions

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@ -31,14 +31,14 @@ OPENMP : 1 ; Append OpenMP flags
# -ftz : Flushes denormal results to zero
#
[OPT]
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g
FCFLAGS : -C -xAVX -O2 -ip -ftz -g -traceback
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
FCFLAGS : -xAVX -O2 -ip -ftz
# Debugging flags
#################
@ -51,7 +51,7 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -xSSE2 -C -fpe0
FCFLAGS : -xAVX -C -fpe0
IRPF90_FLAGS : --openmp
# OpenMP flags

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@ -102,7 +102,7 @@ END_PROVIDER
if (ihpsi_current(k) == 0.d0) then
ihpsi_current(k) = 1.d-32
endif
lambda_mrcc(k,i) = min(0.d0,psi_non_ref_coef(i,k)/ihpsi_current(k) )
lambda_mrcc(k,i) = min(1.d-32,psi_non_ref_coef(i,k)/ihpsi_current(k) )
lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
if (lambda_pert / lambda_mrcc(k,i) < 0.5d0) then
i_pert_count += 1
@ -356,7 +356,7 @@ integer function searchDet(dets, det, n, Nint)
h = n
do while(.true.)
searchDet = (l+h)/2
c = detCmp(dets(1,1,searchDet), det(:,:), Nint)
c = detCmp(dets(1,1,searchDet), det(1,1), Nint)
if(c == 0) return
if(c == 1) then
h = searchDet-1
@ -386,7 +386,7 @@ integer function searchExc(excs, exc, n)
h = n
do
searchExc = (l+h)/2
c = excCmp(excs(1,searchExc), exc(:))
c = excCmp(excs(1,searchExc), exc(1))
if(c == 0) return
if(c == 1) then
h = searchExc-1
@ -407,7 +407,7 @@ subroutine sort_det(key, idx, N_key, Nint)
integer, intent(in) :: Nint, N_key
integer(8),intent(inout) :: key(Nint,2,N_key)
integer,intent(out) :: idx(N_key)
integer,intent(inout) :: idx(N_key)
integer(8) :: tmp(Nint, 2)
integer :: tmpidx,i,ni
@ -557,9 +557,44 @@ subroutine dec_exc(exc, h1, h2, p1, p2)
end subroutine
BEGIN_PROVIDER [ integer*2, hh_exists, (4, N_det_ref * N_det_non_ref) ]
&BEGIN_PROVIDER [ integer, hh_shortcut, (0:N_det_ref * N_det_non_ref + 1) ]
&BEGIN_PROVIDER [ integer*2, pp_exists, (4, N_det_ref * N_det_non_ref) ]
BEGIN_PROVIDER [ integer, N_hh_exists ]
&BEGIN_PROVIDER [ integer, N_pp_exists ]
&BEGIN_PROVIDER [ integer, N_ex_exists ]
implicit none
integer :: exc(0:2, 2, 2), degree, n, on, s, l, i
integer*2 :: h1, h2, p1, p2
double precision :: phase
logical,allocatable :: hh(:,:) , pp(:,:)
allocate(hh(0:mo_tot_num*2, 0:mo_tot_num*2))
allocate(pp(0:mo_tot_num*2, 0:mo_tot_num*2))
hh = .false.
pp = .false.
N_hh_exists = 0
N_pp_exists = 0
N_ex_exists = 0
n = 0
do i=1, N_det_ref
do l=1, N_det_non_ref
call get_excitation(psi_ref(1,1,i), psi_non_ref(1,1,l), exc, degree, phase, N_int)
if(degree == -1) cycle
call dec_exc(exc, h1, h2, p1, p2)
N_ex_exists += 1
if(.not. hh(h1,h2)) N_hh_exists = N_hh_exists + 1
if(.not. pp(p1,p2)) N_pp_exists = N_pp_exists + 1
hh(h1,h2) = .true.
pp(p1,p2) = .true.
end do
end do
N_pp_exists = min(N_ex_exists, N_pp_exists * N_hh_exists)
END_PROVIDER
BEGIN_PROVIDER [ integer*2, hh_exists, (4, N_hh_exists) ]
&BEGIN_PROVIDER [ integer, hh_shortcut, (0:N_hh_exists + 1) ]
&BEGIN_PROVIDER [ integer*2, pp_exists, (4, N_pp_exists) ]
implicit none
integer*2,allocatable :: num(:,:)
integer :: exc(0:2, 2, 2), degree, n, on, s, l, i
@ -567,7 +602,7 @@ end subroutine
double precision :: phase
logical, external :: excEq
allocate(num(4, N_det_ref * N_det_non_ref))
allocate(num(4, N_ex_exists+1))
hh_shortcut = 0
hh_exists = 0

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@ -8,7 +8,7 @@ use bitmasks
implicit none
integer :: gen, h, p, i_state, n, t, i, h1, h2, p1, p2, s1, s2, iproc
integer(bit_kind) :: mask(N_int, 2), omask(N_int, 2)
integer(bit_kind) :: buf(N_int, 2, N_det_non_ref)
integer(bit_kind),allocatable :: buf(:,:,:)
logical :: ok
logical, external :: detEq
@ -16,27 +16,29 @@ use bitmasks
delta_ii_mrcc = 0d0
i_state = 1
provide hh_shortcut psi_det_size lambda_mrcc
!$OMP PARALLEL DO default(none) schedule(dynamic) &
!$OMP shared(psi_det_generators, N_det_generators, hh_exists, pp_exists, N_int, hh_shortcut) &
!$OMP shared(N_states, N_det_non_ref, N_det_ref, delta_ii_mrcc, delta_ij_mrcc) &
!$OMP private(h, n, mask, omask, buf, ok, iproc)
do gen= 1, N_det_generators
allocate(buf(N_int, 2, N_det_non_ref))
iproc = omp_get_thread_num() + 1
print *, gen, "/", N_det_generators
do h=1, hh_shortcut(0)
call apply_hole(psi_det_generators(1,1,gen), hh_exists(1, h), mask, ok, N_int)
if(.not. ok) cycle
omask = 0_bit_kind
if(hh_exists(1, h) /= 0) omask = mask
!if(hh_exists(1, h) /= 0) omask = mask
n = 1
do p=hh_shortcut(h), hh_shortcut(h+1)-1
call apply_particle(mask, pp_exists(1, p), buf(1,1,n), ok, N_int)
if(ok) n = n + 1
if(n > N_det_non_ref) stop "MRCC..."
end do
n = n - 1
if(n /= 0) call mrcc_part_dress(delta_ij_mrcc, delta_ii_mrcc,gen,n,buf,N_int,omask)
end do
deallocate(buf)
end do
!$OMP END PARALLEL DO
END_PROVIDER
@ -58,11 +60,10 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
integer :: i,j,k,l,m
integer :: degree_alpha(psi_det_size)
integer :: idx_alpha(0:psi_det_size)
integer,allocatable :: idx_alpha(:), degree_alpha(:)
logical :: good, fullMatch
integer(bit_kind) :: tq(Nint,2,n_selected)
integer(bit_kind),allocatable :: tq(:,:,:)
integer :: N_tq, c_ref ,degree
double precision :: hIk, hla, hIl, dIk(N_states), dka(N_states), dIa(N_states)
@ -76,7 +77,7 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
integer :: i_state, k_sd, l_sd, i_I, i_alpha
integer(bit_kind),allocatable :: miniList(:,:,:)
integer(bit_kind) :: key_mask(Nint, 2)
integer(bit_kind),intent(in) :: key_mask(Nint, 2)
integer,allocatable :: idx_miniList(:)
integer :: N_miniList, ni, leng
double precision, allocatable :: hij_cache(:)
@ -88,8 +89,8 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
leng = max(N_det_generators, N_det_non_ref)
allocate(miniList(Nint, 2, leng), idx_minilist(leng), hij_cache(N_det_non_ref))
allocate(miniList(Nint, 2, leng), tq(Nint,2,n_selected), idx_minilist(leng), hij_cache(N_det_non_ref))
allocate(idx_alpha(0:psi_det_size), degree_alpha(psi_det_size))
!create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint)
call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint)
@ -373,10 +374,15 @@ END_PROVIDER
use bitmasks
implicit none
integer(bit_kind) :: det_noactive(N_int, 2, N_det_non_ref), nonactive_sorb(N_int,2), det(N_int, 2)
integer i, II, j, k, n, ni, idx(N_det_non_ref), shortcut(0:N_det_non_ref+1), blok, degree
integer(bit_kind),allocatable :: det_noactive(:,:,:)
integer, allocatable :: shortcut(:), idx(:)
integer(bit_kind) :: nonactive_sorb(N_int,2), det(N_int, 2)
integer i, II, j, k, n, ni, blok, degree
logical, external :: detEq
allocate(det_noactive(N_int, 2, N_det_non_ref))
allocate(idx(N_det_non_ref), shortcut(0:N_det_non_ref+1))
print *, "pre start"
active_sorb(:,:) = 0_8
nonactive_sorb(:,:) = not(0_8)
@ -507,12 +513,10 @@ END_PROVIDER
end do
end do
!!$OMP END PARALLEL DO
print *, npres
npre=0
do i=1,N_det_ref
npre += npres(i)
end do
print *, npre
!stop
do i=1,N_det_ref
do j=1,i
@ -609,7 +613,8 @@ end function
double precision :: phase_iI, phase_Ik, phase_Jl, phase_IJ, phase_al, diI, hIi, hJi, delta_JI, dkI(1), HkI, ci_inv(1), dia_hla(1)
double precision :: contrib, HIIi, HJk, wall
integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
integer(bit_kind) :: det_tmp(N_int, 2), made_hole(N_int,2), made_particle(N_int,2), myActive(N_int,2), sortRef(N_int,2,N_det_ref)
integer(bit_kind) :: det_tmp(N_int, 2), made_hole(N_int,2), made_particle(N_int,2), myActive(N_int,2)
integer(bit_kind),allocatable :: sortRef(:,:,:)
integer, allocatable :: idx_sorted_bit(:)
integer, external :: get_index_in_psi_det_sorted_bit, searchDet
logical, external :: is_in_wavefunction, detEq
@ -618,10 +623,7 @@ end function
integer*8, save :: notf = 0
call wall_time(wall)
print *, "cepa0", wall
! provide det_cepa0_active delta_cas lambda_mrcc
! provide mo_bielec_integrals_in_map
allocate(idx_sorted_bit(N_det))
allocate(idx_sorted_bit(N_det), sortRef(N_int,2,N_det_ref))
sortRef(:,:,:) = det_ref_active(:,:,:)
call sort_det(sortRef, sortRefIdx, N_det_ref, N_int)
@ -842,10 +844,10 @@ subroutine filter_tq(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_m
integer :: i,j,k,m
logical :: is_in_wavefunction
integer :: degree(psi_det_size)
integer :: idx(0:psi_det_size)
integer,allocatable :: idx(:)
logical :: good
integer(bit_kind), intent(out) :: tq(Nint,2,n_selected)
integer(bit_kind), intent(inout) :: tq(Nint,2,n_selected) !! intent(out)
integer, intent(out) :: N_tq
integer :: nt,ni
@ -854,7 +856,7 @@ subroutine filter_tq(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_m
integer(bit_kind),intent(in) :: miniList(Nint,2,N_det_generators)
integer,intent(in) :: N_miniList
allocate(idx(0:psi_det_size))
N_tq = 0
i_loop : do i=1,N_selected
@ -897,10 +899,10 @@ subroutine filter_tq_micro(i_generator,n_selected,det_buffer,Nint,tq,N_tq,microl
integer :: i,j,k,m
logical :: is_in_wavefunction
integer :: degree(psi_det_size)
integer :: idx(0:psi_det_size)
integer,allocatable :: idx(:)
logical :: good
integer(bit_kind), intent(out) :: tq(Nint,2,n_selected)
integer(bit_kind), intent(inout) :: tq(Nint,2,n_selected) !! intent(out)
integer, intent(out) :: N_tq
integer :: nt,ni
@ -914,6 +916,7 @@ subroutine filter_tq_micro(i_generator,n_selected,det_buffer,Nint,tq,N_tq,microl
integer :: mobiles(2), smallerlist
allocate(idx(0:psi_det_size))
N_tq = 0
i_loop : do i=1,N_selected

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@ -42,17 +42,18 @@ subroutine mrsc2_dressing_slave(thread,iproc)
integer :: i_state, i, i_I, J, k, k2, k1, kk, ll, degree, degree2, m, l, deg, ni, m2
integer :: idx(N_det_non_ref, 2), n(2)
integer :: n(2)
integer :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s, kn
logical :: ok
double precision :: phase_iI, phase_Ik, phase_Jl, phase_Ji, phase_al
double precision :: diI, hIi, hJi, delta_JI, dkI, HkI, ci_inv(N_states), cj_inv(N_states)
double precision :: contrib, wall, iwall, dleat(N_states,N_det_non_ref,2)
double precision :: contrib, wall, iwall
double precision, allocatable :: dleat(:,:,:)
integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2), inac, virt
integer, external :: get_index_in_psi_det_sorted_bit, searchDet, detCmp
logical, external :: is_in_wavefunction, isInCassd, detEq
integer :: komon(0:N_det_non_ref)
integer,allocatable :: komon(:)
logical :: komoned
@ -61,8 +62,8 @@ subroutine mrsc2_dressing_slave(thread,iproc)
call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
allocate (delta(N_states,0:N_det_non_ref, 2))
allocate (dleat(N_states, N_det_non_ref, 2), delta(N_states,0:N_det_non_ref, 2))
allocate(komon(0:N_det_non_ref))
do
call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task)
@ -219,12 +220,14 @@ subroutine push_mrsc2_results(zmq_socket_push, I_i, J, delta, task_id)
integer, intent(in) :: i_I, J
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
double precision :: delta(N_states, 0:N_det_non_ref, 2)
double precision,intent(inout) :: delta(N_states, 0:N_det_non_ref, 2)
integer, intent(in) :: task_id
integer :: rc , i_state, i, kk, li
integer :: idx(N_det_non_ref,2), n(2)
integer,allocatable :: idx(:,:)
integer ::n(2)
logical :: ok
allocate(idx(N_det_non_ref,2))
rc = f77_zmq_send( zmq_socket_push, i_I, 4, ZMQ_SNDMORE)
if (rc /= 4) then
print *, irp_here, 'f77_zmq_send( zmq_socket_push, i_I, 4, ZMQ_SNDMORE)'
@ -317,9 +320,9 @@ subroutine pull_mrsc2_results(zmq_socket_pull, I_i, J, n, idx, delta, task_id)
double precision, intent(inout) :: delta(N_states, 0:N_det_non_ref, 2)
integer, intent(out) :: task_id
integer :: rc , i, kk
integer,intent(out) :: idx(N_det_non_ref, 2)
integer,intent(inout) :: idx(N_det_non_ref,2)
logical :: ok
rc = f77_zmq_recv( zmq_socket_pull, i_I, 4, ZMQ_SNDMORE)
if (rc /= 4) then
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, i_I, 4, ZMQ_SNDMORE)'
@ -397,7 +400,7 @@ subroutine mrsc2_dressing_collector(delta_ii_,delta_ij_)
integer :: task_id, more
integer :: I_i, J, l, i_state, n(2), kk
integer :: idx(N_det_non_ref,2)
integer,allocatable :: idx(:,:)
delta_ii_(:,:) = 0d0
delta_ij_(:,:,:) = 0d0
@ -406,10 +409,11 @@ subroutine mrsc2_dressing_collector(delta_ii_,delta_ij_)
zmq_socket_pull = new_zmq_pull_socket()
allocate ( delta(N_states,0:N_det_non_ref,2) )
allocate(idx(N_det_non_ref,2))
more = 1
do while (more == 1)
call pull_mrsc2_results(zmq_socket_pull, I_i, J, n, idx, delta, task_id)
@ -453,8 +457,6 @@ subroutine mrsc2_dressing_collector(delta_ii_,delta_ij_)
enddo
print *, "-------------" , delta_ii_(1,:)
print *, "dfdf", delta_ij_(1,10,:)
deallocate( delta )
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)

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@ -241,8 +241,8 @@ subroutine sort_dets_ab(key, idx, shortcut, N_key, Nint)
END_DOC
integer, intent(in) :: Nint, N_key
integer(bit_kind),intent(inout) :: key(Nint,2,N_key)
integer,intent(out) :: idx(N_key)
integer,intent(out) :: shortcut(0:N_key+1)
integer,intent(inout) :: idx(N_key)
integer,intent(inout) :: shortcut(0:N_key+1)
integer(bit_kind) :: tmp(Nint, 2)
integer :: tmpidx,i,ni