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CSF-based davidson as an option0
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@ -34,6 +34,12 @@ doc: If |true|, a memory-mapped file may be used to store the W and S2 vectors i
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default: True
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default: True
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interface: ezfio,provider,ocaml
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interface: ezfio,provider,ocaml
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[csf_based]
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type: logical
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doc: If |true|, use the CSF-based algorithm
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default: False
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interface: ezfio,provider,ocaml
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[distributed_davidson]
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[distributed_davidson]
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type: logical
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type: logical
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doc: If |true|, use the distributed algorithm
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doc: If |true|, use the distributed algorithm
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@ -56,9 +56,7 @@ END_PROVIDER
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enddo
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enddo
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enddo
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enddo
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! Deactivated temporarily: bug in N_csf
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do_csf = s2_eig .and. only_expected_s2 .and. csf_based
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! do_csf = s2_eig .and. only_expected_s2 .and. (expected_s2 == 0.d0)
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do_csf = .False.
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if (diag_algorithm == "Davidson") then
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if (diag_algorithm == "Davidson") then
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@ -46,7 +46,7 @@ subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
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do i=1,N_st
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do i=1,N_st
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norm = u_dot_u(u_0(1,i),n)
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norm = u_dot_u(u_0(1,i),n)
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if (norm /= 0.d0) then
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if (norm /= 0.d0) then
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e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)
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e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n) / dsqrt(norm)
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else
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else
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e_0(i) = 0.d0
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e_0(i) = 0.d0
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endif
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endif
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@ -75,8 +75,8 @@ subroutine u_0_HS2_u_0(e_0,s_0,u_0,n,keys_tmp,Nint,N_st,sze)
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do i=1,N_st
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do i=1,N_st
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norm = u_dot_u(u_0(1,i),n)
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norm = u_dot_u(u_0(1,i),n)
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if (norm /= 0.d0) then
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if (norm /= 0.d0) then
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e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)
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e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/norm
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s_0(i) = u_dot_v(s_vec(1,i),u_0(1,i),n)
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s_0(i) = u_dot_v(s_vec(1,i),u_0(1,i),n)/norm
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else
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else
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e_0(i) = 0.d0
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e_0(i) = 0.d0
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s_0(i) = 0.d0
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s_0(i) = 0.d0
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