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removed bug in subroutine of dav_general_mat
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@ -779,6 +779,7 @@ subroutine binary_search_cfg(cfgInp,addcfg)
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end subroutine
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BEGIN_PROVIDER [ integer, psi_configuration_to_psi_det, (2,N_configuration) ]
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&BEGIN_PROVIDER [ integer, psi_configuration_n_det, (N_configuration) ]
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&BEGIN_PROVIDER [ integer, psi_configuration_to_psi_det_data, (N_det) ]
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implicit none
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@ -867,6 +868,29 @@ end subroutine
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enddo
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deallocate(dets, old_order)
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integer :: ndet_conf
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do i = 1, N_configuration
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ndet_conf = psi_configuration_to_psi_det(2,i) - psi_configuration_to_psi_det(1,i) + 1
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psi_configuration_n_det(i) = ndet_conf
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer, n_elec_alpha_for_psi_configuration, (N_configuration)]
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implicit none
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integer :: i,j,k,l
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integer(bit_kind) :: det_tmp(N_int,2),det_alpha(N_int)
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n_elec_alpha_for_psi_configuration = 0
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do i = 1, N_configuration
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j = psi_configuration_to_psi_det(2,i)
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det_tmp(:,:) = psi_det(:,:,j)
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k = 0
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do l = 1, N_int
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det_alpha(N_int) = iand(det_tmp(l,1),psi_configuration(l,1,i))
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k += popcnt(det_alpha(l))
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enddo
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n_elec_alpha_for_psi_configuration(i) = k
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enddo
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END_PROVIDER
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@ -1,5 +1,5 @@
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subroutine davidson_general_ext_rout(u_in,H_jj,Dress_jj,energies,sze,N_st,N_st_diag_in,converged,hcalc)
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subroutine davidson_general_ext_rout_diag_dressed(u_in,H_jj,Dress_jj,energies,sze,N_st,N_st_diag_in,converged,hcalc)
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use mmap_module
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implicit none
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BEGIN_DOC
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@ -412,36 +412,6 @@ subroutine davidson_general_ext_rout(u_in,H_jj,Dress_jj,energies,sze,N_st,N_st_d
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FREE nthreads_davidson
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end
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subroutine hcalc_template(v,u,N_st,sze)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Template of routine for the application of H
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!
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! Here, it is done with the Hamiltonian matrix
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!
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! on the set of determinants of psi_det
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!
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! Computes $v = H | u \rangle$
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!
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END_DOC
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integer, intent(in) :: N_st,sze
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double precision, intent(in) :: u(sze,N_st)
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double precision, intent(inout) :: v(sze,N_st)
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integer :: i,j,istate
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v = 0.d0
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do istate = 1, N_st
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do i = 1, sze
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do j = 1, sze
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v(i,istate) += H_matrix_all_dets(j,i) * u(j,istate)
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enddo
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enddo
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do i = 1, sze
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v(i,istate) += u(i,istate) * nuclear_repulsion
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enddo
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enddo
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end
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subroutine dressing_diag_uv(v,u,dress_diag,N_st,sze)
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implicit none
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BEGIN_DOC
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@ -103,13 +103,17 @@ BEGIN_PROVIDER [ double precision, expected_s2]
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, s2_values, (N_states) ]
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BEGIN_PROVIDER [ double precision, s2_values, (N_states) ]
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&BEGIN_PROVIDER [ double precision, s_values, (N_states) ]
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implicit none
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BEGIN_DOC
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! array of the averaged values of the S^2 operator on the various states
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END_DOC
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integer :: i
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call u_0_S2_u_0(s2_values,psi_coef,n_det,psi_det,N_int,N_states,psi_det_size)
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do i = 1, N_states
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s_values(i) = 0.5d0 *(-1.d0 + dsqrt(1.d0 + 4 * s2_values(i)))
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enddo
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END_PROVIDER
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@ -7,7 +7,7 @@ subroutine hcore_guess
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label = 'Guess'
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call mo_as_eigvectors_of_mo_matrix(mo_one_e_integrals, &
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size(mo_one_e_integrals,1), &
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size(mo_one_e_integrals,2),label,1,.false.)
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size(mo_one_e_integrals,2),label,1,.true.)
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call nullify_small_elements(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-12 )
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call save_mos
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TOUCH mo_coef mo_label
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