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Semi-stochastic (T) OK
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@ -10,12 +10,6 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
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double precision, intent(in) :: v_vvvo(nV,nV,nV,nO), v_vvoo(nV,nV,nO,nO), v_vooo(nV,nO,nO,nO)
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double precision, intent(out) :: energy
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double precision, allocatable :: W(:,:,:,:,:,:)
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double precision, allocatable :: V(:,:,:,:,:,:)
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double precision, allocatable :: W_abc(:,:,:), W_cab(:,:,:), W_bca(:,:,:)
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double precision, allocatable :: W_bac(:,:,:), W_cba(:,:,:), W_acb(:,:,:)
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double precision, allocatable :: V_abc(:,:,:), V_cab(:,:,:), V_bca(:,:,:)
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double precision, allocatable :: V_bac(:,:,:), V_cba(:,:,:), V_acb(:,:,:)
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double precision, allocatable :: X_vovv(:,:,:,:), X_ooov(:,:,:,:), X_oovv(:,:,:,:)
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double precision, allocatable :: T_voov(:,:,:,:), T_oovv(:,:,:,:)
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integer :: i,j,k,l,a,b,c,d
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@ -105,32 +99,22 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
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double precision, external :: ccsd_t_task_aba
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double precision, external :: ccsd_t_task_abc
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!$OMP PARALLEL &
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!$OMP PRIVATE(a,b,c,e) &
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!$OMP PRIVATE(W_abc, W_cab, W_bca, W_bac, W_cba, W_acb, &
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!$OMP V_abc, V_cab, V_bca, V_bac, V_cba, V_acb ) &
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!$OMP DEFAULT(SHARED)
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allocate( W_abc(nO,nO,nO), W_cab(nO,nO,nO), W_bca(nO,nO,nO), &
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W_bac(nO,nO,nO), W_cba(nO,nO,nO), W_acb(nO,nO,nO), &
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V_abc(nO,nO,nO), V_cab(nO,nO,nO), V_bca(nO,nO,nO), &
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V_bac(nO,nO,nO), V_cba(nO,nO,nO), V_acb(nO,nO,nO) )
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!$OMP PARALLEL PRIVATE(a,b,c,e) DEFAULT(SHARED)
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e = 0d0
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!$OMP DO SCHEDULE(dynamic)
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do a = 1, nV
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do b = a+1, nV
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do c = b+1, nV
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e = e + ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov,V_abc, &
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V_acb,V_bac,V_bca,V_cab,V_cba,W_abc,W_acb,W_bac, &
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W_bca,W_cab,W_cba,X_ooov,X_oovv,X_vovv,f_o,f_v)
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e = e + ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov, &
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X_ooov,X_oovv,X_vovv,f_o,f_v)
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enddo
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e = e + ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov,V_abc, &
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V_acb,V_bac,V_bca,V_cab,V_cba,W_abc,W_acb,W_bac, &
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W_bca,W_cab,W_cba,X_ooov,X_oovv,X_vovv,f_o,f_v)
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e = e + ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov, &
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X_ooov,X_oovv,X_vovv,f_o,f_v)
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e = e + ccsd_t_task_aba(b,a,nO,nV,t1,T_oovv,T_voov, &
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X_ooov,X_oovv,X_vovv,f_o,f_v)
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e = e + ccsd_t_task_aba(b,a,nO,nV,t1,T_oovv,T_voov,V_abc, &
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V_acb,V_bac,V_bca,V_cab,V_cba,W_abc,W_acb,W_bac, &
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W_bca,W_cab,W_cba,X_ooov,X_oovv,X_vovv,f_o,f_v)
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enddo
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enddo
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!$OMP END DO NOWAIT
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@ -139,9 +123,6 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
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energy = energy + e
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!$OMP END CRITICAL
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deallocate(W_abc, W_cab, W_bca, W_bac, W_cba, W_acb, &
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V_abc, V_cab, V_bca, V_bac, V_cba, V_acb )
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!$OMP END PARALLEL
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energy = energy / 3.d0
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@ -151,30 +132,34 @@ end
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double precision function ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov,&
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V_abc,V_acb,V_bac,V_bca,V_cab,V_cba, &
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W_abc,W_acb,W_bac,W_bca,W_cab,W_cba, &
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X_ooov,X_oovv,X_vovv,f_o,f_v) result(e)
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implicit none
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integer, intent(in) :: nO,nV,a,b,c
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double precision, intent(in) :: t1(nO,nV), f_o(nO), f_v(nV)
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double precision, intent(in) :: X_oovv(nO,nO,nV,nV)
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double precision, intent(in) :: T_voov(nV,nO,nO,nV), T_oovv(nO,nO,nV,nV)
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double precision, intent(in) :: X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV)
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double precision, intent(in) :: W_abc(nO,nO,nO), W_cab(nO,nO,nO), W_bca(nO,nO,nO)
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double precision, intent(in) :: W_bac(nO,nO,nO), W_cba(nO,nO,nO), W_acb(nO,nO,nO)
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double precision, intent(in) :: V_abc(nO,nO,nO), V_cab(nO,nO,nO), V_bca(nO,nO,nO)
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double precision, intent(in) :: V_bac(nO,nO,nO), V_cba(nO,nO,nO), V_acb(nO,nO,nO)
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integer, intent(in) :: nO,nV,a,b,c
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double precision, intent(in) :: t1(nO,nV), f_o(nO), f_v(nV)
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double precision, intent(in) :: X_oovv(nO,nO,nV,nV)
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double precision, intent(in) :: T_voov(nV,nO,nO,nV), T_oovv(nO,nO,nV,nV)
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double precision, intent(in) :: X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV)
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double precision :: delta, delta_abc
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integer :: i,j,k
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delta_abc = f_v(a) + f_v(b) + f_v(c)
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e = 0.d0
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double precision, allocatable :: W_abc(:,:,:), W_cab(:,:,:), W_bca(:,:,:)
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double precision, allocatable :: W_bac(:,:,:), W_cba(:,:,:), W_acb(:,:,:)
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double precision, allocatable :: V_abc(:,:,:), V_cab(:,:,:), V_bca(:,:,:)
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double precision, allocatable :: V_bac(:,:,:), V_cba(:,:,:), V_acb(:,:,:)
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allocate( W_abc(nO,nO,nO), W_cab(nO,nO,nO), W_bca(nO,nO,nO), &
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W_bac(nO,nO,nO), W_cba(nO,nO,nO), W_acb(nO,nO,nO), &
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V_abc(nO,nO,nO), V_cab(nO,nO,nO), V_bca(nO,nO,nO), &
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V_bac(nO,nO,nO), V_cba(nO,nO,nO), V_acb(nO,nO,nO) )
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call form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab,W_bac,W_acb)
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call form_v_abc(nO,nV,a,b,c,t1,X_oovv,W_abc,V_abc,W_cba,V_cba,W_bca,V_bca,W_cab,V_cab,W_bac,V_bac,W_acb,V_acb)
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delta_abc = f_v(a) + f_v(b) + f_v(c)
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e = 0.d0
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do k = 1, nO
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do j = 1, nO
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do i = 1, nO
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@ -193,33 +178,40 @@ double precision function ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov,&
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enddo
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enddo
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deallocate(W_abc, W_cab, W_bca, W_bac, W_cba, W_acb, &
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V_abc, V_cab, V_bca, V_bac, V_cba, V_acb )
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end
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double precision function ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov,&
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V_abc,V_acb,V_bac,V_bca,V_cab,V_cba, &
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W_abc,W_acb,W_bac,W_bca,W_cab,W_cba, &
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X_ooov,X_oovv,X_vovv,f_o,f_v) result(e)
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implicit none
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integer, intent(in) :: nO,nV,a,b
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double precision, intent(in) :: t1(nO,nV), f_o(nO), f_v(nV)
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double precision, intent(in) :: X_oovv(nO,nO,nV,nV)
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double precision, intent(in) :: T_voov(nV,nO,nO,nV), T_oovv(nO,nO,nV,nV)
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double precision, intent(in) :: X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV)
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double precision, intent(in) :: W_abc(nO,nO,nO), W_cab(nO,nO,nO), W_bca(nO,nO,nO)
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double precision, intent(in) :: W_bac(nO,nO,nO), W_cba(nO,nO,nO), W_acb(nO,nO,nO)
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double precision, intent(in) :: V_abc(nO,nO,nO), V_cab(nO,nO,nO), V_bca(nO,nO,nO)
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double precision, intent(in) :: V_bac(nO,nO,nO), V_cba(nO,nO,nO), V_acb(nO,nO,nO)
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integer, intent(in) :: nO,nV,a,b
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double precision, intent(in) :: t1(nO,nV), f_o(nO), f_v(nV)
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double precision, intent(in) :: X_oovv(nO,nO,nV,nV)
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double precision, intent(in) :: T_voov(nV,nO,nO,nV), T_oovv(nO,nO,nV,nV)
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double precision, intent(in) :: X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV)
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double precision :: delta, delta_abc
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integer :: i,j,k
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delta_abc = f_v(a) + f_v(b) + f_v(a)
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e = 0.d0
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double precision, allocatable :: W_abc(:,:,:), W_cab(:,:,:), W_bca(:,:,:)
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double precision, allocatable :: W_bac(:,:,:), W_cba(:,:,:), W_acb(:,:,:)
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double precision, allocatable :: V_abc(:,:,:), V_cab(:,:,:), V_bca(:,:,:)
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double precision, allocatable :: V_bac(:,:,:), V_cba(:,:,:), V_acb(:,:,:)
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allocate( W_abc(nO,nO,nO), W_cab(nO,nO,nO), W_bca(nO,nO,nO), &
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W_bac(nO,nO,nO), W_cba(nO,nO,nO), W_acb(nO,nO,nO), &
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V_abc(nO,nO,nO), V_cab(nO,nO,nO), V_bca(nO,nO,nO), &
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V_bac(nO,nO,nO), V_cba(nO,nO,nO), V_acb(nO,nO,nO) )
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call form_w_abc(nO,nV,a,b,a,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab,W_bac,W_acb)
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call form_v_abc(nO,nV,a,b,a,t1,X_oovv,W_abc,V_abc,W_cba,V_cba,W_bca,V_bca,W_cab,V_cab,W_bac,V_bac,W_acb,V_acb)
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delta_abc = f_v(a) + f_v(b) + f_v(a)
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e = 0.d0
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do k = 1, nO
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do j = 1, nO
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do i = 1, nO
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@ -233,6 +225,9 @@ double precision function ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov,&
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enddo
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enddo
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deallocate(W_abc, W_cab, W_bca, W_bac, W_cba, W_acb, &
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V_abc, V_cab, V_bca, V_bac, V_cba, V_acb )
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end
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subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab,W_bac,W_acb)
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@ -1,5 +1,4 @@
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! Main
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subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
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implicit none
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@ -10,12 +9,6 @@ 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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double precision, intent(in) :: v_vvvo(nV,nV,nV,nO), v_vvoo(nV,nV,nO,nO), v_vooo(nV,nO,nO,nO)
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double precision, intent(out) :: energy
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double precision, allocatable :: W(:,:,:,:,:,:)
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double precision, allocatable :: V(:,:,:,:,:,:)
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double precision, allocatable :: W_abc(:,:,:), W_cab(:,:,:), W_bca(:,:,:)
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double precision, allocatable :: W_bac(:,:,:), W_cba(:,:,:), W_acb(:,:,:)
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double precision, allocatable :: V_abc(:,:,:), V_cab(:,:,:), V_bca(:,:,:)
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double precision, allocatable :: V_bac(:,:,:), V_cba(:,:,:), V_acb(:,:,:)
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double precision, allocatable :: X_vovv(:,:,:,:), X_ooov(:,:,:,:), X_oovv(:,:,:,:)
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double precision, allocatable :: T_voov(:,:,:,:), T_oovv(:,:,:,:)
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integer :: i,j,k,l,a,b,c,d
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@ -104,33 +97,32 @@ 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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double precision, external :: ccsd_t_task_aba
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double precision, external :: ccsd_t_task_abc
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! logical, external :: omp_test_lock
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double precision, allocatable :: memo(:), Pabc(:), waccu(:)
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logical , allocatable :: computed(:)
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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, allocatable :: iorder(:)
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double precision :: eocc
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double precision :: Pabc_norm, sum_w
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double precision :: norm
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integer :: kiter, 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), computed(Nabc), Pabc(Nabc), waccu(0:Nabc))
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allocate (abc(4,Nabc), iorder(Nabc))
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allocate (memo(Nabc), sampled(Nabc), Pabc(Nabc), waccu(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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memo(:) = 0.d0
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computed(:) = .False.
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Nabc = 0_8
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do a = 1, nV
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do b = a+1, nV
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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))*(f_v(a)*f_v(b)*f_v(c))**(1.d0/2.d0))
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! Pabc(Nabc) = 1.d0/((f_v(a) + f_v(b) + f_v(c))**2)
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Pabc(Nabc) = 1.d0/(f_v(a) + f_v(b) + f_v(c))
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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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@ -140,17 +132,13 @@ 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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abc(1,Nabc) = a
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abc(2,Nabc) = b
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abc(3,Nabc) = a
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! Pabc(Nabc) = 1.d0/((f_v(a) + f_v(b) + f_v(a))*(f_v(a)*f_v(b)*f_v(a))**(1.d0/2.d0))
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! Pabc(Nabc) = 1.d0/((f_v(a) + f_v(b) + f_v(a))**2)
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Pabc(Nabc) = 1.d0/(2.d0*f_v(a) + f_v(b))
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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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! Pabc(Nabc) = 1.d0/((f_v(a) + f_v(b) + f_v(b))*(f_v(b)*f_v(a)*f_v(b))**(1.d0/2.d0))
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! Pabc(Nabc) = 1.d0/((f_v(a) + f_v(b) + f_v(b))**2)
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Pabc(Nabc) = 1.d0/(f_v(a) + 2.d0*f_v(b))
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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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@ -162,13 +150,13 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
|
||||
call dsort_big(Pabc, iorder, Nabc)
|
||||
|
||||
! Normalize
|
||||
Pabc_norm = 0.d0
|
||||
norm = 0.d0
|
||||
do i8=Nabc,1,-1
|
||||
Pabc_norm = Pabc_norm + Pabc(i8)
|
||||
norm = norm + Pabc(i8)
|
||||
enddo
|
||||
Pabc_norm = 1.d0/Pabc_norm
|
||||
do i8=Nabc,1,-1
|
||||
Pabc(i8) = Pabc(i8) * Pabc_norm
|
||||
norm = 1.d0/norm
|
||||
do i8=1,Nabc
|
||||
Pabc(i8) = Pabc(i8) * norm
|
||||
enddo
|
||||
|
||||
call i8set_order_big(abc, iorder, Nabc)
|
||||
@ -176,145 +164,191 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
|
||||
|
||||
! Cumulative distribution for sampling
|
||||
waccu(Nabc) = 0.d0
|
||||
sum_w = 0.d0
|
||||
do i8=Nabc-1,1,-1
|
||||
waccu(i8) = waccu(i8+1) - Pabc(i8)
|
||||
waccu(i8) = waccu(i8+1) - Pabc(i8+1)
|
||||
enddo
|
||||
waccu(:) = waccu(:) + 1.d0
|
||||
waccu(0) = 0.d0
|
||||
|
||||
Pabc(:) = 1.d0/Pabc(:) * (1.d0/3.d0)
|
||||
logical :: converged, do_comp
|
||||
double precision :: eta, variance, error, sample
|
||||
double precision :: t00, t01
|
||||
integer*8 :: ieta, Ncomputed
|
||||
integer*8, external :: binary_search
|
||||
|
||||
logical :: converged
|
||||
double precision :: ET, ET2, eta, variance, average, error, sample
|
||||
integer*8 :: isample, ieta, Ncomputed
|
||||
integer*8, external :: find_sample
|
||||
integer :: nbuckets
|
||||
nbuckets = 100
|
||||
|
||||
allocate( W_abc(nO,nO,nO), W_cab(nO,nO,nO), W_bca(nO,nO,nO), &
|
||||
W_bac(nO,nO,nO), W_cba(nO,nO,nO), W_acb(nO,nO,nO), &
|
||||
V_abc(nO,nO,nO), V_cab(nO,nO,nO), V_bca(nO,nO,nO), &
|
||||
V_bac(nO,nO,nO), V_cba(nO,nO,nO), V_acb(nO,nO,nO) )
|
||||
double precision, allocatable :: wsum(:)
|
||||
allocate(wsum(nbuckets))
|
||||
|
||||
converged = .False.
|
||||
ET = 0.d0
|
||||
ET2 = 0.d0
|
||||
Ncomputed = 0_8
|
||||
isample = 0_8
|
||||
|
||||
average = 0.d0
|
||||
energy = 0.d0
|
||||
variance = 0.d0
|
||||
double precision :: t00, t01
|
||||
call wall_time(t00)
|
||||
! do ieta=1,Nabc
|
||||
do while (.not.converged)
|
||||
call random_number(eta)
|
||||
! eta = eta/dble(1000)
|
||||
! do k=0,1000-1
|
||||
! ieta = find_sample(eta+dble(k)/dble(1000),waccu,Nabc)
|
||||
ieta = find_sample(eta,waccu,Nabc)
|
||||
isample = isample+1_8
|
||||
memo(:) = 0.d0
|
||||
sampled(:) = -1_8
|
||||
|
||||
if (.not.computed(ieta)) then
|
||||
integer*8 :: ileft, iright, imin
|
||||
ileft = 1_8
|
||||
iright = Nabc
|
||||
integer*8, allocatable :: bounds(:,:)
|
||||
|
||||
allocate (bounds(2,nbuckets))
|
||||
do isample=1,nbuckets
|
||||
eta = 1.d0/dble(nbuckets) * dble(isample)
|
||||
ieta = binary_search(waccu,eta,Nabc,ileft,iright)
|
||||
bounds(1,isample) = ileft
|
||||
bounds(2,isample) = ieta
|
||||
ileft = ieta+1
|
||||
wsum(isample) = sum( Pabc(bounds(1,isample):bounds(2,isample) ) )
|
||||
enddo
|
||||
|
||||
Pabc(:) = 1.d0/Pabc(:)
|
||||
|
||||
call wall_time(t00)
|
||||
imin = 1_8
|
||||
!$OMP PARALLEL &
|
||||
!$OMP PRIVATE(ieta,eta,a,b,c,kiter,isample) &
|
||||
!$OMP DEFAULT(SHARED)
|
||||
|
||||
do kiter=1,Nabc
|
||||
|
||||
!$OMP MASTER
|
||||
do while ((imin <= Nabc).and.(sampled(imin)>-1_8))
|
||||
imin = imin+1
|
||||
enddo
|
||||
|
||||
! Deterministic part
|
||||
if (imin < Nabc) then
|
||||
ieta=imin
|
||||
sampled(ieta) = 0_8
|
||||
a = abc(1,ieta)
|
||||
b = abc(2,ieta)
|
||||
c = abc(3,ieta)
|
||||
if (a/=c) then
|
||||
memo(ieta) = ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov,V_abc, &
|
||||
V_acb,V_bac,V_bca,V_cab,V_cba,W_abc,W_acb,W_bac, &
|
||||
W_bca,W_cab,W_cba,X_ooov,X_oovv,X_vovv,f_o,f_v)
|
||||
else
|
||||
memo(ieta) = ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov,V_abc, &
|
||||
V_acb,V_bac,V_bca,V_cab,V_cba,W_abc,W_acb,W_bac, &
|
||||
W_bca,W_cab,W_cba,X_ooov,X_oovv,X_vovv,f_o,f_v)
|
||||
endif
|
||||
computed(ieta) = .True.
|
||||
Ncomputed += 1_8
|
||||
call wall_time(t01)
|
||||
if (t01-t00 > 1.d0) then
|
||||
t00 = t01
|
||||
print *, average, dsqrt(variance/dble(isample)), real(Ncomputed)/real(Nabc), real(isample)/real(Nabc)
|
||||
!$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(a,b,c,ieta)
|
||||
if (a/=c) then
|
||||
memo(ieta) = ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov, &
|
||||
X_ooov,X_oovv,X_vovv,f_o,f_v) / 3.d0
|
||||
else
|
||||
memo(ieta) = ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov, &
|
||||
X_ooov,X_oovv,X_vovv,f_o,f_v) / 3.d0
|
||||
endif
|
||||
! print *, memo(ieta), Pabc(ieta), memo(ieta) * Pabc(ieta)
|
||||
!$OMP END TASK
|
||||
endif
|
||||
sample = memo(ieta) * Pabc(ieta)
|
||||
ET = ET + sample
|
||||
ET2 = ET2 + sample*sample
|
||||
average = ET/dble(isample)
|
||||
variance = ET2/dble(isample) - average*average
|
||||
converged = (Ncomputed >= (Nabc*90_8)/100_8) .or. (isample>=1000*Nabc)
|
||||
! enddo
|
||||
enddo
|
||||
print *, average, dsqrt(variance/dble(isample)), real(Ncomputed)/real(Nabc), real(isample)/real(Nabc)
|
||||
energy = average
|
||||
|
||||
! !$OMP PARALLEL &
|
||||
! !$OMP PRIVATE(a,b,c,e) &
|
||||
! !$OMP PRIVATE(W_abc, W_cab, W_bca, W_bac, W_cba, W_acb, &
|
||||
! !$OMP V_abc, V_cab, V_bca, V_bac, V_cba, V_acb ) &
|
||||
! !$OMP DEFAULT(SHARED)
|
||||
! allocate( W_abc(nO,nO,nO), W_cab(nO,nO,nO), W_bca(nO,nO,nO), &
|
||||
! W_bac(nO,nO,nO), W_cba(nO,nO,nO), W_acb(nO,nO,nO), &
|
||||
! V_abc(nO,nO,nO), V_cab(nO,nO,nO), V_bca(nO,nO,nO), &
|
||||
! V_bac(nO,nO,nO), V_cba(nO,nO,nO), V_acb(nO,nO,nO) )
|
||||
! e = 0d0
|
||||
! !$OMP DO SCHEDULE(dynamic)
|
||||
! do a = 1, nV
|
||||
! do b = a+1, nV
|
||||
! do c = b+1, nV
|
||||
! e = e + ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov,V_abc, &
|
||||
! V_acb,V_bac,V_bca,V_cab,V_cba,W_abc,W_acb,W_bac, &
|
||||
! W_bca,W_cab,W_cba,X_ooov,X_oovv,X_vovv,f_o,f_v)
|
||||
! enddo
|
||||
! enddo
|
||||
!
|
||||
! do b = 1, nV
|
||||
! if (b == a) cycle
|
||||
! e = e + ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov,V_abc, &
|
||||
! V_acb,V_bac,V_bca,V_cab,V_cba,W_abc,W_acb,W_bac, &
|
||||
! W_bca,W_cab,W_cba,X_ooov,X_oovv,X_vovv,f_o,f_v)
|
||||
! enddo
|
||||
! enddo
|
||||
! !$OMP END DO NOWAIT
|
||||
!
|
||||
! !$OMP CRITICAL
|
||||
! energy = energy + e
|
||||
! !$OMP END CRITICAL
|
||||
!
|
||||
! deallocate(W_abc, W_cab, W_bca, W_bac, W_cba, W_acb, &
|
||||
! V_abc, V_cab, V_bca, V_bac, V_cba, V_acb )
|
||||
!
|
||||
! !$OMP END PARALLEL
|
||||
! Stochastic part
|
||||
call random_number(eta)
|
||||
do isample=1,nbuckets
|
||||
if (imin >= bounds(2,isample)) then
|
||||
cycle
|
||||
endif
|
||||
ieta = binary_search(waccu,(eta + dble(isample-1))/dble(nbuckets),Nabc)
|
||||
|
||||
if (sampled(ieta) == -1_8) then
|
||||
sampled(ieta) = 0_8
|
||||
a = abc(1,ieta)
|
||||
b = abc(2,ieta)
|
||||
c = abc(3,ieta)
|
||||
Ncomputed += 1_8
|
||||
!$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(a,b,c,ieta)
|
||||
if (a/=c) then
|
||||
memo(ieta) = ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov, &
|
||||
X_ooov,X_oovv,X_vovv,f_o,f_v) / 3.d0
|
||||
else
|
||||
memo(ieta) = ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov, &
|
||||
X_ooov,X_oovv,X_vovv,f_o,f_v) / 3.d0
|
||||
endif
|
||||
!$OMP END TASK
|
||||
endif
|
||||
sampled(ieta) = sampled(ieta)+1_8
|
||||
|
||||
enddo
|
||||
|
||||
call wall_time(t01)
|
||||
if (t01-t00 > 1.0d0) then
|
||||
t00 = t01
|
||||
|
||||
!$OMP TASKWAIT
|
||||
|
||||
double precision :: ET, ET2
|
||||
double precision :: energy_stoch, energy_det
|
||||
double precision :: scale
|
||||
double precision :: w
|
||||
double precision :: tmp
|
||||
energy_stoch = 0.d0
|
||||
energy_det = 0.d0
|
||||
norm = 0.d0
|
||||
scale = 1.d0
|
||||
ET = 0.d0
|
||||
ET2 = 0.d0
|
||||
|
||||
|
||||
do isample=1,nbuckets
|
||||
if (imin >= bounds(2,isample)) then
|
||||
energy_det = energy_det + sum(memo(bounds(1,isample):bounds(2,isample)))
|
||||
scale = scale - wsum(isample)
|
||||
else
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
|
||||
do ieta=bounds(1,isample), Nabc
|
||||
w = dble(max(sampled(ieta),0_8))
|
||||
tmp = w * memo(ieta) * Pabc(ieta)
|
||||
ET = ET + tmp
|
||||
ET2 = ET2 + tmp * memo(ieta) * Pabc(ieta)
|
||||
norm = norm + w
|
||||
enddo
|
||||
norm = norm/scale
|
||||
if (norm > 0.d0) then
|
||||
energy_stoch = ET / norm
|
||||
variance = ET2 / norm - energy_stoch*energy_stoch
|
||||
endif
|
||||
|
||||
energy = energy_det + energy_stoch
|
||||
|
||||
print *, real(energy), ' +/- ', real(sqrt(variance/(norm-1.d0))), isample, real(Ncomputed)/real(Nabc)
|
||||
endif
|
||||
!$OMP END MASTER
|
||||
if (imin >= Nabc) exit
|
||||
enddo
|
||||
|
||||
!$OMP END PARALLEL
|
||||
|
||||
deallocate(X_vovv,X_ooov,T_voov,T_oovv)
|
||||
end
|
||||
|
||||
|
||||
integer*8 function find_sample(v, w, n)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Finds sample v in weights w
|
||||
END_DOC
|
||||
integer*8, intent(in) :: n
|
||||
double precision, intent(in) :: v, w(0:n)
|
||||
integer*8 :: i,l,r
|
||||
|
||||
l=0
|
||||
r=n
|
||||
integer*8 function binary_search(arr, key, size)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Searches the key in array arr(1:size) between l_in and r_in, and returns its index
|
||||
END_DOC
|
||||
integer*8 :: size, i, j, mid, l_in, r_in
|
||||
double precision, dimension(size) :: arr(1:size)
|
||||
double precision :: key
|
||||
|
||||
do while(r-l > 1)
|
||||
i = shiftr(r+l,1)
|
||||
if(w(i) < v) then
|
||||
l = i
|
||||
else
|
||||
r = i
|
||||
end if
|
||||
end do
|
||||
i = r
|
||||
do r=i+1,n
|
||||
if (w(r) /= w(i)) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
find_sample = r-1
|
||||
end function
|
||||
i = 1_8
|
||||
j = size
|
||||
|
||||
do while (j >= i)
|
||||
mid = i + (j - i) / 2
|
||||
if (arr(mid) >= key) then
|
||||
if (mid > 1 .and. arr(mid - 1) < key) then
|
||||
binary_search = mid
|
||||
return
|
||||
end if
|
||||
j = mid - 1
|
||||
else if (arr(mid) < key) then
|
||||
i = mid + 1
|
||||
else
|
||||
binary_search = mid + 1
|
||||
return
|
||||
end if
|
||||
end do
|
||||
binary_search = i
|
||||
end function binary_search
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user