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Fixed tests
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@ -15,7 +15,7 @@ function run() {
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qp run scf
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qp run scf
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# qp set_frozen_core
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# qp set_frozen_core
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energy="$(ezfio get hartree_fock energy)"
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energy="$(ezfio get hartree_fock energy)"
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eq $energy $2 $thresh
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eq $2 $energy $thresh
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}
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}
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@ -79,7 +79,7 @@ subroutine run
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integer :: i_it, i, j, k
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integer :: i_it, i, j, k
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mo_label = 'Near-Canonical'
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mo_label = 'Orthonormalized'
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call Roothaan_Hall_SCF
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call Roothaan_Hall_SCF
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call ezfio_set_hartree_fock_energy(SCF_energy)
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call ezfio_set_hartree_fock_energy(SCF_energy)
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@ -3,11 +3,7 @@ subroutine orthonormalize_mos
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integer :: m,p,s,i
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integer :: m,p,s,i
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m = size(mo_coef,1)
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m = size(mo_coef,1)
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p = size(mo_overlap,1)
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p = size(mo_overlap,1)
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do i=1,4
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call ortho_lowdin(mo_overlap,p,mo_num,mo_coef,m,ao_num,lin_dep_cutoff)
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call ortho_lowdin(mo_overlap,p,mo_num,mo_coef,m,ao_num,lin_dep_cutoff)
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call nullify_small_elements(ao_num,mo_num,mo_coef,size(mo_coef,1),1.d-10)
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enddo
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call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-10)
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SOFT_TOUCH mo_coef
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SOFT_TOUCH mo_coef
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end
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end
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@ -62,7 +62,7 @@ END_DOC
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dim_DIIS = min(dim_DIIS+1,max_dim_DIIS)
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dim_DIIS = min(dim_DIIS+1,max_dim_DIIS)
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if (scf_algorithm == 'DIIS') then
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if ( (scf_algorithm == 'DIIS').and.(dabs(Delta_energy_SCF) > 1.d-6) ) then
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! Store Fock and error matrices at each iteration
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! Store Fock and error matrices at each iteration
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do j=1,ao_num
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do j=1,ao_num
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@ -166,7 +166,7 @@ END_DOC
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if(.not.frozen_orb_scf)then
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if(.not.frozen_orb_scf)then
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call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1), &
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call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1), &
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size(Fock_matrix_mo,2),mo_label,1,.true.)
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size(Fock_matrix_mo,2),mo_label,1,.true.)
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call nullify_small_elements(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-10)
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call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-10)
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call orthonormalize_mos
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call orthonormalize_mos
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call save_mos
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call save_mos
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endif
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endif
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