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Accelerate H Psi when c_i=0
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@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
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#
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#
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[OPT]
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[OPT]
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FC : -traceback
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FC : -traceback
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FCFLAGS : -mavx -O2 -ip -ftz -g
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FCFLAGS : -xAVX -O2 -ip -ftz -g
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# Profiling flags
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# Profiling flags
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#################
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#################
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@ -3,7 +3,7 @@
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! psi_energy(i) = $\langle \Psi_i | H | \Psi_i \rangle$
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! psi_energy(i) = $\langle \Psi_i | H | \Psi_i \rangle$
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!
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!
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! psi_s2(i) = $\langle \Psi_i | S^2 | \Psi_i \rangle$
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! psi_s2(i) = $\langle \Psi_i | S^2 | \Psi_i \rangle$
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END_DOC
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END_DOC
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call u_0_H_u_0(psi_energy,psi_s2,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size)
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call u_0_H_u_0(psi_energy,psi_s2,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size)
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@ -250,7 +250,7 @@ compute_singles=.True.
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!$OMP singles_beta_csc,singles_beta_csc_idx) &
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!$OMP singles_beta_csc,singles_beta_csc_idx) &
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!$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, &
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!$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, &
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!$OMP lcol, lrow, l_a, l_b, utl, kk, &
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!$OMP lcol, lrow, l_a, l_b, utl, kk, &
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!$OMP buffer, doubles, n_doubles, &
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!$OMP buffer, doubles, n_doubles, umax, &
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!$OMP tmp_det2, hij, sij, idx, l, kcol_prev, &
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!$OMP tmp_det2, hij, sij, idx, l, kcol_prev, &
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!$OMP singles_a, n_singles_a, singles_b, ratio, &
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!$OMP singles_a, n_singles_a, singles_b, ratio, &
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!$OMP n_singles_b, k8, last_found,left,right,right_max)
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!$OMP n_singles_b, k8, last_found,left,right,right_max)
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@ -399,8 +399,11 @@ compute_singles=.True.
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! Loop over alpha singles
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! Loop over alpha singles
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! -----------------------
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! -----------------------
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double precision :: umax
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!DIR$ LOOP COUNT avg(1000)
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!DIR$ LOOP COUNT avg(1000)
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do k = 1,n_singles_a,block_size
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do k = 1,n_singles_a,block_size
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umax = 0.d0
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! Prefetch u_t(:,l_a)
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! Prefetch u_t(:,l_a)
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do kk=0,block_size-1
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do kk=0,block_size-1
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if (k+kk > n_singles_a) exit
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if (k+kk > n_singles_a) exit
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@ -409,8 +412,10 @@ compute_singles=.True.
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do l=1,N_st
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do l=1,N_st
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utl(l,kk+1) = u_t(l,l_a)
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utl(l,kk+1) = u_t(l,l_a)
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umax = max(umax, dabs(utl(l,kk+1)))
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enddo
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enddo
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enddo
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enddo
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if (umax < 1.d-20) cycle
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do kk=0,block_size-1
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do kk=0,block_size-1
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if (k+kk > n_singles_a) exit
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if (k+kk > n_singles_a) exit
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@ -490,6 +495,7 @@ compute_singles=.True.
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tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
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tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
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!DIR$ LOOP COUNT avg(1000)
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!DIR$ LOOP COUNT avg(1000)
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do i=1,n_singles_a,block_size
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do i=1,n_singles_a,block_size
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umax = 0.d0
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! Prefetch u_t(:,l_a)
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! Prefetch u_t(:,l_a)
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do kk=0,block_size-1
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do kk=0,block_size-1
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if (i+kk > n_singles_a) exit
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if (i+kk > n_singles_a) exit
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@ -498,8 +504,10 @@ compute_singles=.True.
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do l=1,N_st
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do l=1,N_st
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utl(l,kk+1) = u_t(l,l_a)
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utl(l,kk+1) = u_t(l,l_a)
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umax = max(umax, dabs(utl(l,kk+1)))
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enddo
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enddo
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enddo
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enddo
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if (umax < 1.d-20) cycle
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do kk=0,block_size-1
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do kk=0,block_size-1
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if (i+kk > n_singles_a) exit
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if (i+kk > n_singles_a) exit
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@ -524,6 +532,7 @@ compute_singles=.True.
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!DIR$ LOOP COUNT avg(50000)
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!DIR$ LOOP COUNT avg(50000)
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do i=1,n_doubles,block_size
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do i=1,n_doubles,block_size
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umax = 0.d0
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! Prefetch u_t(:,l_a)
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! Prefetch u_t(:,l_a)
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do kk=0,block_size-1
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do kk=0,block_size-1
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if (i+kk > n_doubles) exit
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if (i+kk > n_doubles) exit
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@ -532,8 +541,10 @@ compute_singles=.True.
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do l=1,N_st
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do l=1,N_st
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utl(l,kk+1) = u_t(l,l_a)
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utl(l,kk+1) = u_t(l,l_a)
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umax = max(umax, dabs(utl(l,kk+1)))
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enddo
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enddo
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enddo
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enddo
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if (umax < 1.d-20) cycle
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do kk=0,block_size-1
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do kk=0,block_size-1
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if (i+kk > n_doubles) exit
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if (i+kk > n_doubles) exit
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@ -599,6 +610,7 @@ compute_singles=.True.
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tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
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tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
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!DIR$ LOOP COUNT avg(1000)
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!DIR$ LOOP COUNT avg(1000)
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do i=1,n_singles_b,block_size
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do i=1,n_singles_b,block_size
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umax = 0.d0
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do kk=0,block_size-1
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do kk=0,block_size-1
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if (i+kk > n_singles_b) exit
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if (i+kk > n_singles_b) exit
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l_b = singles_b(i+kk)
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l_b = singles_b(i+kk)
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@ -609,8 +621,10 @@ compute_singles=.True.
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do l=1,N_st
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do l=1,N_st
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utl(l,kk+1) = u_t(l,l_a)
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utl(l,kk+1) = u_t(l,l_a)
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umax = max(umax, dabs(utl(l,kk+1)))
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enddo
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enddo
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enddo
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enddo
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if (umax < 1.d-20) cycle
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do kk=0,block_size-1
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do kk=0,block_size-1
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if (i+kk > n_singles_b) exit
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if (i+kk > n_singles_b) exit
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@ -634,6 +648,7 @@ compute_singles=.True.
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!DIR$ LOOP COUNT avg(50000)
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!DIR$ LOOP COUNT avg(50000)
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do i=1,n_doubles,block_size
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do i=1,n_doubles,block_size
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umax = 0.d0
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do kk=0,block_size-1
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do kk=0,block_size-1
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if (i+kk > n_doubles) exit
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if (i+kk > n_doubles) exit
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l_b = doubles(i+kk)
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l_b = doubles(i+kk)
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@ -643,8 +658,10 @@ compute_singles=.True.
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do l=1,N_st
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do l=1,N_st
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utl(l,kk+1) = u_t(l,l_a)
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utl(l,kk+1) = u_t(l,l_a)
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umax = max(umax, dabs(utl(l,kk+1)))
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enddo
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enddo
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enddo
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enddo
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if (umax < 1.d-20) cycle
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do kk=0,block_size-1
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do kk=0,block_size-1
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if (i+kk > n_doubles) exit
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if (i+kk > n_doubles) exit
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@ -671,6 +688,12 @@ compute_singles=.True.
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! Initial determinant is at k_a in alpha-major representation
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! Initial determinant is at k_a in alpha-major representation
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! -----------------------------------------------------------------------
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! -----------------------------------------------------------------------
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umax = 0.d0
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do l=1,N_st
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umax = max(umax, dabs(u_t(l,k_a)))
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enddo
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if (umax < 1.d-20) cycle
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krow = psi_bilinear_matrix_rows(k_a)
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krow = psi_bilinear_matrix_rows(k_a)
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ASSERT (krow <= N_det_alpha_unique)
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ASSERT (krow <= N_det_alpha_unique)
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