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https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
corrected mrsc2 for large systems
This commit is contained in:
Yann GARNIRON
parent
c7c3e9d64b
commit
39618c4300
@ -31,14 +31,14 @@ OPENMP : 1 ; Append OpenMP flags
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# -ftz : Flushes denormal results to zero
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#
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[OPT]
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FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g
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FCFLAGS : -C -xAVX -O2 -ip -ftz -g -traceback
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# Profiling flags
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#################
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#
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[PROFILE]
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FC : -p -g
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FCFLAGS : -xSSE4.2 -O2 -ip -ftz
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FCFLAGS : -xAVX -O2 -ip -ftz
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# Debugging flags
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#################
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@ -51,7 +51,7 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz
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#
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[DEBUG]
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FC : -g -traceback
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FCFLAGS : -xSSE2 -C -fpe0
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FCFLAGS : -xAVX -C -fpe0
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IRPF90_FLAGS : --openmp
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# OpenMP flags
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@ -102,7 +102,7 @@ END_PROVIDER
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if (ihpsi_current(k) == 0.d0) then
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ihpsi_current(k) = 1.d-32
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endif
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lambda_mrcc(k,i) = min(0.d0,psi_non_ref_coef(i,k)/ihpsi_current(k) )
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lambda_mrcc(k,i) = min(1.d-32,psi_non_ref_coef(i,k)/ihpsi_current(k) )
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lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
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if (lambda_pert / lambda_mrcc(k,i) < 0.5d0) then
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i_pert_count += 1
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@ -356,7 +356,7 @@ integer function searchDet(dets, det, n, Nint)
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h = n
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do while(.true.)
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searchDet = (l+h)/2
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c = detCmp(dets(1,1,searchDet), det(:,:), Nint)
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c = detCmp(dets(1,1,searchDet), det(1,1), Nint)
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if(c == 0) return
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if(c == 1) then
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h = searchDet-1
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@ -386,7 +386,7 @@ integer function searchExc(excs, exc, n)
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h = n
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do
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searchExc = (l+h)/2
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c = excCmp(excs(1,searchExc), exc(:))
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c = excCmp(excs(1,searchExc), exc(1))
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if(c == 0) return
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if(c == 1) then
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h = searchExc-1
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@ -407,7 +407,7 @@ subroutine sort_det(key, idx, N_key, Nint)
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integer, intent(in) :: Nint, N_key
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integer(8),intent(inout) :: key(Nint,2,N_key)
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integer,intent(out) :: idx(N_key)
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integer,intent(inout) :: idx(N_key)
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integer(8) :: tmp(Nint, 2)
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integer :: tmpidx,i,ni
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@ -557,9 +557,44 @@ subroutine dec_exc(exc, h1, h2, p1, p2)
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end subroutine
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BEGIN_PROVIDER [ integer*2, hh_exists, (4, N_det_ref * N_det_non_ref) ]
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&BEGIN_PROVIDER [ integer, hh_shortcut, (0:N_det_ref * N_det_non_ref + 1) ]
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&BEGIN_PROVIDER [ integer*2, pp_exists, (4, N_det_ref * N_det_non_ref) ]
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BEGIN_PROVIDER [ integer, N_hh_exists ]
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&BEGIN_PROVIDER [ integer, N_pp_exists ]
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&BEGIN_PROVIDER [ integer, N_ex_exists ]
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implicit none
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integer :: exc(0:2, 2, 2), degree, n, on, s, l, i
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integer*2 :: h1, h2, p1, p2
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double precision :: phase
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logical,allocatable :: hh(:,:) , pp(:,:)
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allocate(hh(0:mo_tot_num*2, 0:mo_tot_num*2))
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allocate(pp(0:mo_tot_num*2, 0:mo_tot_num*2))
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hh = .false.
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pp = .false.
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N_hh_exists = 0
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N_pp_exists = 0
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N_ex_exists = 0
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n = 0
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do i=1, N_det_ref
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do l=1, N_det_non_ref
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call get_excitation(psi_ref(1,1,i), psi_non_ref(1,1,l), exc, degree, phase, N_int)
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if(degree == -1) cycle
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call dec_exc(exc, h1, h2, p1, p2)
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N_ex_exists += 1
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if(.not. hh(h1,h2)) N_hh_exists = N_hh_exists + 1
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if(.not. pp(p1,p2)) N_pp_exists = N_pp_exists + 1
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hh(h1,h2) = .true.
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pp(p1,p2) = .true.
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end do
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end do
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N_pp_exists = min(N_ex_exists, N_pp_exists * N_hh_exists)
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END_PROVIDER
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BEGIN_PROVIDER [ integer*2, hh_exists, (4, N_hh_exists) ]
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&BEGIN_PROVIDER [ integer, hh_shortcut, (0:N_hh_exists + 1) ]
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&BEGIN_PROVIDER [ integer*2, pp_exists, (4, N_pp_exists) ]
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implicit none
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integer*2,allocatable :: num(:,:)
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integer :: exc(0:2, 2, 2), degree, n, on, s, l, i
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@ -567,7 +602,7 @@ end subroutine
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double precision :: phase
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logical, external :: excEq
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allocate(num(4, N_det_ref * N_det_non_ref))
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allocate(num(4, N_ex_exists+1))
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hh_shortcut = 0
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hh_exists = 0
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@ -8,7 +8,7 @@ use bitmasks
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implicit none
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integer :: gen, h, p, i_state, n, t, i, h1, h2, p1, p2, s1, s2, iproc
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integer(bit_kind) :: mask(N_int, 2), omask(N_int, 2)
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integer(bit_kind) :: buf(N_int, 2, N_det_non_ref)
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integer(bit_kind),allocatable :: buf(:,:,:)
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logical :: ok
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logical, external :: detEq
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@ -16,27 +16,29 @@ use bitmasks
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delta_ii_mrcc = 0d0
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i_state = 1
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provide hh_shortcut psi_det_size lambda_mrcc
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!$OMP PARALLEL DO default(none) schedule(dynamic) &
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!$OMP shared(psi_det_generators, N_det_generators, hh_exists, pp_exists, N_int, hh_shortcut) &
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!$OMP shared(N_states, N_det_non_ref, N_det_ref, delta_ii_mrcc, delta_ij_mrcc) &
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!$OMP private(h, n, mask, omask, buf, ok, iproc)
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do gen= 1, N_det_generators
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allocate(buf(N_int, 2, N_det_non_ref))
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iproc = omp_get_thread_num() + 1
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print *, gen, "/", N_det_generators
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do h=1, hh_shortcut(0)
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call apply_hole(psi_det_generators(1,1,gen), hh_exists(1, h), mask, ok, N_int)
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if(.not. ok) cycle
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omask = 0_bit_kind
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if(hh_exists(1, h) /= 0) omask = mask
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!if(hh_exists(1, h) /= 0) omask = mask
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n = 1
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do p=hh_shortcut(h), hh_shortcut(h+1)-1
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call apply_particle(mask, pp_exists(1, p), buf(1,1,n), ok, N_int)
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if(ok) n = n + 1
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if(n > N_det_non_ref) stop "MRCC..."
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end do
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n = n - 1
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if(n /= 0) call mrcc_part_dress(delta_ij_mrcc, delta_ii_mrcc,gen,n,buf,N_int,omask)
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end do
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deallocate(buf)
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end do
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!$OMP END PARALLEL DO
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END_PROVIDER
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@ -58,11 +60,10 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
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integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
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integer :: i,j,k,l,m
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integer :: degree_alpha(psi_det_size)
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integer :: idx_alpha(0:psi_det_size)
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integer,allocatable :: idx_alpha(:), degree_alpha(:)
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logical :: good, fullMatch
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integer(bit_kind) :: tq(Nint,2,n_selected)
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integer(bit_kind),allocatable :: tq(:,:,:)
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integer :: N_tq, c_ref ,degree
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double precision :: hIk, hla, hIl, dIk(N_states), dka(N_states), dIa(N_states)
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@ -76,7 +77,7 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
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integer :: i_state, k_sd, l_sd, i_I, i_alpha
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integer(bit_kind),allocatable :: miniList(:,:,:)
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integer(bit_kind) :: key_mask(Nint, 2)
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integer(bit_kind),intent(in) :: key_mask(Nint, 2)
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integer,allocatable :: idx_miniList(:)
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integer :: N_miniList, ni, leng
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double precision, allocatable :: hij_cache(:)
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@ -88,8 +89,8 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
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leng = max(N_det_generators, N_det_non_ref)
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allocate(miniList(Nint, 2, leng), idx_minilist(leng), hij_cache(N_det_non_ref))
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allocate(miniList(Nint, 2, leng), tq(Nint,2,n_selected), idx_minilist(leng), hij_cache(N_det_non_ref))
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allocate(idx_alpha(0:psi_det_size), degree_alpha(psi_det_size))
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!create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint)
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call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint)
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@ -373,10 +374,15 @@ END_PROVIDER
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use bitmasks
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implicit none
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integer(bit_kind) :: det_noactive(N_int, 2, N_det_non_ref), nonactive_sorb(N_int,2), det(N_int, 2)
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integer i, II, j, k, n, ni, idx(N_det_non_ref), shortcut(0:N_det_non_ref+1), blok, degree
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integer(bit_kind),allocatable :: det_noactive(:,:,:)
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integer, allocatable :: shortcut(:), idx(:)
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integer(bit_kind) :: nonactive_sorb(N_int,2), det(N_int, 2)
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integer i, II, j, k, n, ni, blok, degree
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logical, external :: detEq
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allocate(det_noactive(N_int, 2, N_det_non_ref))
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allocate(idx(N_det_non_ref), shortcut(0:N_det_non_ref+1))
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print *, "pre start"
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active_sorb(:,:) = 0_8
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nonactive_sorb(:,:) = not(0_8)
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@ -507,12 +513,10 @@ END_PROVIDER
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end do
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end do
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!!$OMP END PARALLEL DO
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print *, npres
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npre=0
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do i=1,N_det_ref
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npre += npres(i)
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end do
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print *, npre
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!stop
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do i=1,N_det_ref
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do j=1,i
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@ -609,7 +613,8 @@ end function
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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)
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double precision :: contrib, HIIi, HJk, wall
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integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
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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)
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integer(bit_kind) :: det_tmp(N_int, 2), made_hole(N_int,2), made_particle(N_int,2), myActive(N_int,2)
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integer(bit_kind),allocatable :: sortRef(:,:,:)
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integer, allocatable :: idx_sorted_bit(:)
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integer, external :: get_index_in_psi_det_sorted_bit, searchDet
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logical, external :: is_in_wavefunction, detEq
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@ -618,10 +623,7 @@ end function
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integer*8, save :: notf = 0
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call wall_time(wall)
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print *, "cepa0", wall
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! provide det_cepa0_active delta_cas lambda_mrcc
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! provide mo_bielec_integrals_in_map
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allocate(idx_sorted_bit(N_det))
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allocate(idx_sorted_bit(N_det), sortRef(N_int,2,N_det_ref))
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sortRef(:,:,:) = det_ref_active(:,:,:)
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call sort_det(sortRef, sortRefIdx, N_det_ref, N_int)
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@ -842,10 +844,10 @@ subroutine filter_tq(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_m
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integer :: i,j,k,m
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logical :: is_in_wavefunction
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integer :: degree(psi_det_size)
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integer :: idx(0:psi_det_size)
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integer,allocatable :: idx(:)
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logical :: good
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integer(bit_kind), intent(out) :: tq(Nint,2,n_selected)
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integer(bit_kind), intent(inout) :: tq(Nint,2,n_selected) !! intent(out)
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integer, intent(out) :: N_tq
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integer :: nt,ni
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@ -854,7 +856,7 @@ subroutine filter_tq(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_m
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integer(bit_kind),intent(in) :: miniList(Nint,2,N_det_generators)
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integer,intent(in) :: N_miniList
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allocate(idx(0:psi_det_size))
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N_tq = 0
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i_loop : do i=1,N_selected
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@ -897,10 +899,10 @@ subroutine filter_tq_micro(i_generator,n_selected,det_buffer,Nint,tq,N_tq,microl
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integer :: i,j,k,m
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logical :: is_in_wavefunction
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integer :: degree(psi_det_size)
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integer :: idx(0:psi_det_size)
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integer,allocatable :: idx(:)
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logical :: good
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integer(bit_kind), intent(out) :: tq(Nint,2,n_selected)
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integer(bit_kind), intent(inout) :: tq(Nint,2,n_selected) !! intent(out)
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integer, intent(out) :: N_tq
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integer :: nt,ni
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@ -914,6 +916,7 @@ subroutine filter_tq_micro(i_generator,n_selected,det_buffer,Nint,tq,N_tq,microl
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integer :: mobiles(2), smallerlist
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allocate(idx(0:psi_det_size))
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N_tq = 0
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i_loop : do i=1,N_selected
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@ -42,17 +42,18 @@ subroutine mrsc2_dressing_slave(thread,iproc)
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integer :: i_state, i, i_I, J, k, k2, k1, kk, ll, degree, degree2, m, l, deg, ni, m2
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integer :: idx(N_det_non_ref, 2), n(2)
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integer :: n(2)
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integer :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s, kn
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logical :: ok
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double precision :: phase_iI, phase_Ik, phase_Jl, phase_Ji, phase_al
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double precision :: diI, hIi, hJi, delta_JI, dkI, HkI, ci_inv(N_states), cj_inv(N_states)
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double precision :: contrib, wall, iwall, dleat(N_states,N_det_non_ref,2)
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double precision :: contrib, wall, iwall
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double precision, allocatable :: dleat(:,:,:)
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integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
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integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2), inac, virt
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integer, external :: get_index_in_psi_det_sorted_bit, searchDet, detCmp
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logical, external :: is_in_wavefunction, isInCassd, detEq
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integer :: komon(0:N_det_non_ref)
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integer,allocatable :: komon(:)
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logical :: komoned
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@ -61,8 +62,8 @@ subroutine mrsc2_dressing_slave(thread,iproc)
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call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
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allocate (delta(N_states,0:N_det_non_ref, 2))
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allocate (dleat(N_states, N_det_non_ref, 2), delta(N_states,0:N_det_non_ref, 2))
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allocate(komon(0:N_det_non_ref))
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do
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call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task)
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@ -219,12 +220,14 @@ subroutine push_mrsc2_results(zmq_socket_push, I_i, J, delta, task_id)
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integer, intent(in) :: i_I, J
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integer(ZMQ_PTR), intent(in) :: zmq_socket_push
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double precision :: delta(N_states, 0:N_det_non_ref, 2)
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double precision,intent(inout) :: delta(N_states, 0:N_det_non_ref, 2)
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integer, intent(in) :: task_id
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integer :: rc , i_state, i, kk, li
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integer :: idx(N_det_non_ref,2), n(2)
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integer,allocatable :: idx(:,:)
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integer ::n(2)
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logical :: ok
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allocate(idx(N_det_non_ref,2))
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rc = f77_zmq_send( zmq_socket_push, i_I, 4, ZMQ_SNDMORE)
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if (rc /= 4) then
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print *, irp_here, 'f77_zmq_send( zmq_socket_push, i_I, 4, ZMQ_SNDMORE)'
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@ -317,9 +320,9 @@ subroutine pull_mrsc2_results(zmq_socket_pull, I_i, J, n, idx, delta, task_id)
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double precision, intent(inout) :: delta(N_states, 0:N_det_non_ref, 2)
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integer, intent(out) :: task_id
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integer :: rc , i, kk
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integer,intent(out) :: idx(N_det_non_ref, 2)
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integer,intent(inout) :: idx(N_det_non_ref,2)
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logical :: ok
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rc = f77_zmq_recv( zmq_socket_pull, i_I, 4, ZMQ_SNDMORE)
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if (rc /= 4) then
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print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, i_I, 4, ZMQ_SNDMORE)'
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@ -397,7 +400,7 @@ subroutine mrsc2_dressing_collector(delta_ii_,delta_ij_)
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integer :: task_id, more
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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)
|
||||
|
||||
@ -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
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user