mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-05 15:45:57 +02:00
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
This commit is contained in:
commit
55fed4b487
@ -87,7 +87,6 @@ subroutine test_5idx
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! if (dabs(three_e_5_idx_direct_bi_ort(m,l,j,k,i) - three_e_5_idx_exch12_bi_ort(m,l,i,k,j)) > 1.d-10) then
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! stop
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! endif
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new = three_e_5_idx_direct_bi_ort(m,l,j,k,i)
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ref = three_e_5_idx_direct_bi_ort_old(m,l,j,k,i)
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contrib = dabs(new - ref)
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@ -117,6 +116,51 @@ subroutine test_5idx
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! accu += contrib
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! if(contrib .gt. 1.d-10)then
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! print*,'cycle1'
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! print*,i,k,j,l,m
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! print*,ref,new,contrib
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! stop
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! endif
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!
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! new = three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i)
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! ref = three_e_5_idx_cycle_2_bi_ort_old(m,l,j,k,i)
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! contrib = dabs(new - ref)
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! accu += contrib
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! if(contrib .gt. 1.d-10)then
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! print*,'cycle2'
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! print*,i,k,j,l,m
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! print*,ref,new,contrib
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! stop
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! endif
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!
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! new = three_e_5_idx_exch23_bi_ort(m,l,j,k,i)
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! ref = three_e_5_idx_exch23_bi_ort_old(m,l,j,k,i)
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! contrib = dabs(new - ref)
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! accu += contrib
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! if(contrib .gt. 1.d-10)then
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! print*,'exch23'
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! print*,i,k,j,l,m
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! print*,ref,new,contrib
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! stop
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! endif
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!
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! new = three_e_5_idx_exch13_bi_ort(m,l,j,k,i)
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! ref = three_e_5_idx_exch13_bi_ort_old(m,l,j,k,i)
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! contrib = dabs(new - ref)
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! accu += contrib
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! if(contrib .gt. 1.d-10)then
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! print*,'exch13'
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! print*,i,k,j,l,m
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! print*,ref,new,contrib
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! stop
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! endif
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!
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! new = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i)
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! ref = three_e_5_idx_cycle_1_bi_ort_old(m,l,j,k,i)
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! contrib = dabs(new - ref)
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! accu += contrib
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! if(contrib .gt. 1.d-10)then
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! print*,'cycle1'
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! print*,i,k,j,l,m
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! print*,ref,new,contrib
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! stop
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@ -154,7 +198,7 @@ subroutine test_5idx
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! print*,ref,new,contrib
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! stop
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! endif
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!
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enddo
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enddo
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enddo
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@ -65,7 +65,7 @@ end
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tmp_mat = 0.d0
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call print_memory_usage
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!
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do m = 1, mo_num
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allocate(grad_mli(n_points_final_grid,mo_num))
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@ -104,17 +104,17 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
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integer*8, allocatable :: sampled(:)
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! integer(omp_lock_kind), allocatable :: lock(:)
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integer*2 , allocatable :: abc(:,:)
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integer*8 :: Nabc, i8
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integer*8 :: Nabc, i8,kiter
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integer*8, allocatable :: iorder(:)
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double precision :: eocc
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double precision :: norm
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integer :: kiter, isample
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integer :: isample
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! Prepare table of triplets (a,b,c)
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Nabc = (int(nV,8) * int(nV+1,8) * int(nV+2,8))/6_8 - nV
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allocate (memo(Nabc), sampled(Nabc), Pabc(Nabc), waccu(Nabc))
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allocate (memo(Nabc), sampled(Nabc), Pabc(Nabc), waccu(0:Nabc))
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allocate (abc(4,Nabc), iorder(Nabc)) !, lock(Nabc))
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! eocc = 3.d0/dble(nO) * sum(f_o(1:nO))
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@ -124,21 +124,21 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
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do c = b+1, nV
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Nabc = Nabc + 1_8
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Pabc(Nabc) = -1.d0/(f_v(a) + f_v(b) + f_v(c))
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abc(1,Nabc) = a
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abc(2,Nabc) = b
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abc(3,Nabc) = c
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abc(1,Nabc) = int(a,2)
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abc(2,Nabc) = int(b,2)
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abc(3,Nabc) = int(c,2)
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enddo
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Nabc = Nabc + 1_8
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abc(1,Nabc) = a
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abc(2,Nabc) = b
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abc(3,Nabc) = a
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abc(1,Nabc) = int(a,2)
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abc(2,Nabc) = int(b,2)
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abc(3,Nabc) = int(a,2)
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Pabc(Nabc) = -1.d0/(2.d0*f_v(a) + f_v(b))
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Nabc = Nabc + 1_8
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abc(1,Nabc) = b
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abc(2,Nabc) = a
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abc(3,Nabc) = b
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abc(1,Nabc) = int(b,2)
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abc(2,Nabc) = int(a,2)
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abc(3,Nabc) = int(b,2)
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Pabc(Nabc) = -1.d0/(f_v(a) + 2.d0*f_v(b))
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enddo
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enddo
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@ -169,6 +169,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
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waccu(i8) = waccu(i8+1) - Pabc(i8+1)
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enddo
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waccu(:) = waccu(:) + 1.d0
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waccu(0) = 0.d0
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logical :: converged, do_comp
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double precision :: eta, variance, error, sample
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@ -222,8 +223,12 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
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do kiter=1,Nabc
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!$OMP MASTER
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do while ((imin <= Nabc).and.(sampled(imin)>-1_8))
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imin = imin+1
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do while (imin <= Nabc)
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if (sampled(imin)>-1_8) then
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imin = imin+1
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else
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exit
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endif
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enddo
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! Deterministic part
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@ -301,6 +306,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
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endif
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enddo
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isample = min(isample,nbuckets)
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do ieta=bounds(1,isample), Nabc
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w = dble(max(sampled(ieta),0_8))
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tmp = w * memo(ieta) * Pabc(ieta)
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@ -331,33 +337,39 @@ end
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integer*8 function binary_search(arr, key, size)
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integer*8 function binary_search(arr, key, sze)
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implicit none
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BEGIN_DOC
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! Searches the key in array arr(1:size) between l_in and r_in, and returns its index
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! Searches the key in array arr(1:sze) between l_in and r_in, and returns its index
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END_DOC
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integer*8 :: size, i, j, mid, l_in, r_in
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double precision, dimension(size) :: arr(1:size)
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integer*8 :: sze, i, j, mid
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double precision :: arr(0:sze)
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double precision :: key
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i = 1_8
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j = size
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if ( key < arr(1) ) then
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binary_search = 0_8
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return
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end if
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do while (j >= i)
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mid = i + (j - i) / 2
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if (arr(mid) >= key) then
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if (mid > 1 .and. arr(mid - 1) < key) then
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binary_search = mid
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return
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end if
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j = mid - 1
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else if (arr(mid) < key) then
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i = mid + 1
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else
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binary_search = mid + 1
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return
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end if
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if ( key >= arr(sze) ) then
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binary_search = sze
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return
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end if
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i = 0_8
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j = sze + 1_8
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do while (.True.)
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mid = (i + j) / 2_8
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if ( key >= arr(mid) ) then
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i = mid
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else
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j = mid
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end if
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if (j-i <= 1_8) then
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binary_search = i
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return
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endif
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end do
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binary_search = i
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end function binary_search
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@ -545,11 +545,6 @@ end
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integer function zmq_put_N_states_diag(zmq_to_qp_run_socket,worker_id)
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use f77_zmq
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implicit none
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@ -1,141 +0,0 @@
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! Dimensions of MOs
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BEGIN_PROVIDER [ integer, n_mo_dim ]
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implicit none
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BEGIN_DOC
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! Number of different pairs (i,j) of MOs we can build,
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! with i>j
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END_DOC
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n_mo_dim = mo_num*(mo_num-1)/2
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END_PROVIDER
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BEGIN_PROVIDER [ integer, n_mo_dim_core ]
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implicit none
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BEGIN_DOC
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! Number of different pairs (i,j) of core MOs we can build,
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! with i>j
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END_DOC
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n_mo_dim_core = dim_list_core_orb*(dim_list_core_orb-1)/2
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END_PROVIDER
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BEGIN_PROVIDER [ integer, n_mo_dim_act ]
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implicit none
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BEGIN_DOC
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! Number of different pairs (i,j) of active MOs we can build,
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! with i>j
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END_DOC
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n_mo_dim_act = dim_list_act_orb*(dim_list_act_orb-1)/2
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END_PROVIDER
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BEGIN_PROVIDER [ integer, n_mo_dim_inact ]
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implicit none
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BEGIN_DOC
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! Number of different pairs (i,j) of inactive MOs we can build,
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! with i>j
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END_DOC
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n_mo_dim_inact = dim_list_inact_orb*(dim_list_inact_orb-1)/2
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END_PROVIDER
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BEGIN_PROVIDER [ integer, n_mo_dim_virt ]
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implicit none
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BEGIN_DOC
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! Number of different pairs (i,j) of virtual MOs we can build,
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! with i>j
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END_DOC
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n_mo_dim_virt = dim_list_virt_orb*(dim_list_virt_orb-1)/2
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END_PROVIDER
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! Energies/criterions
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BEGIN_PROVIDER [ double precision, my_st_av_energy ]
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implicit none
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BEGIN_DOC
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! State average CI energy
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END_DOC
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!call update_st_av_ci_energy(my_st_av_energy)
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call state_average_energy(my_st_av_energy)
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END_PROVIDER
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! With all the MOs
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BEGIN_PROVIDER [ double precision, my_gradient_opt, (n_mo_dim) ]
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&BEGIN_PROVIDER [ double precision, my_CC1_opt ]
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implicit none
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BEGIN_DOC
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! - Gradient of the energy with respect to the MO rotations, for all the MOs.
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! - Maximal element of the gradient in absolute value
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END_DOC
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double precision :: norm_grad
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PROVIDE mo_two_e_integrals_in_map
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call gradient_opt(n_mo_dim, my_gradient_opt, my_CC1_opt, norm_grad)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, my_hessian_opt, (n_mo_dim, n_mo_dim) ]
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implicit none
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BEGIN_DOC
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! - Gradient of the energy with respect to the MO rotations, for all the MOs.
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! - Maximal element of the gradient in absolute value
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END_DOC
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double precision, allocatable :: h_f(:,:,:,:)
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PROVIDE mo_two_e_integrals_in_map
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allocate(h_f(mo_num, mo_num, mo_num, mo_num))
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call hessian_list_opt(n_mo_dim, my_hessian_opt, h_f)
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END_PROVIDER
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! With the list of active MOs
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! Can be generalized to any mo_class by changing the list/dimension
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BEGIN_PROVIDER [ double precision, my_gradient_list_opt, (n_mo_dim_act) ]
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&BEGIN_PROVIDER [ double precision, my_CC2_opt ]
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implicit none
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BEGIN_DOC
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! - Gradient of the energy with respect to the MO rotations, only for the active MOs !
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! - Maximal element of the gradient in absolute value
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END_DOC
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double precision :: norm_grad
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PROVIDE mo_two_e_integrals_in_map !one_e_dm_mo two_e_dm_mo mo_one_e_integrals
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call gradient_list_opt(n_mo_dim_act, dim_list_act_orb, list_act, my_gradient_list_opt, my_CC2_opt, norm_grad)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, my_hessian_list_opt, (n_mo_dim_act, n_mo_dim_act) ]
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implicit none
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BEGIN_DOC
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! - Gradient of the energy with respect to the MO rotations, only for the active MOs !
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! - Maximal element of the gradient in absolute value
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END_DOC
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double precision, allocatable :: h_f(:,:,:,:)
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PROVIDE mo_two_e_integrals_in_map
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allocate(h_f(dim_list_act_orb, dim_list_act_orb, dim_list_act_orb, dim_list_act_orb))
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call hessian_list_opt(n_mo_dim_act, dim_list_act_orb, list_act, my_hessian_list_opt, h_f)
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END_PROVIDER
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@ -1,4 +1,3 @@
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! ---
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subroutine provide_all_three_ints_bi_ortho()
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@ -137,6 +137,7 @@ subroutine get_excitation_general(det1,det2,degree,n,list_anni,list_crea,phase,N
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do j = 1, 2
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k = 1
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do i = 1, n1(j)
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if (k > n_anni(j)) exit
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if (l1(i,j) /= list_anni(k,j)) cycle
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pos_anni(k,j) = i
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k = k + 1
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@ -147,6 +148,7 @@ subroutine get_excitation_general(det1,det2,degree,n,list_anni,list_crea,phase,N
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do j = 1, 2
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k = 1
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do i = 1, n2(j)
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if (k > n_crea(j)) exit
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if (l2(i,j) /= list_crea(k,j)) cycle
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pos_crea(k,j) = i
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k = k + 1
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@ -96,6 +96,7 @@ subroutine get_excitation_general(det1,det2,degree,n,list_anni,list_crea,phase,N
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do j = 1, 2
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k = 1
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do i = 1, n1(j)
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if (k > n_anni(j)) exit
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if (l1(i,j) /= list_anni(k,j)) cycle
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pos_anni(k,j) = i
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k = k + 1
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@ -106,6 +107,7 @@ subroutine get_excitation_general(det1,det2,degree,n,list_anni,list_crea,phase,N
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do j = 1, 2
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k = 1
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do i = 1, n2(j)
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if (k > n_crea(j)) exit
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if (l2(i,j) /= list_crea(k,j)) cycle
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pos_crea(k,j) = i
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k = k + 1
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