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https://github.com/LCPQ/quantum_package
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Solved problem with lowercases
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@ -4,6 +4,6 @@ determinants
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n_det_max_jacobi 1000
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n_det_max_jacobi 1000
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threshold_generators 0.99
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threshold_generators 0.99
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threshold_selectors 0.999
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threshold_selectors 0.999
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read_wf False
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read_wf false
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s2_eig False
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s2_eig false
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only_single_double_dm False
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only_single_double_dm false
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@ -2,24 +2,14 @@ cis_dressed
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n_state_cis 10
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n_state_cis 10
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n_core_cis 0
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n_core_cis 0
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n_act_cis mo_basis_mo_tot_num
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n_act_cis mo_basis_mo_tot_num
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mp2_dressing False
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mp2_dressing false
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standard_doubles True
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standard_doubles True
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en_2_2 False
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en_2_2 false
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determinants
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n_states 1
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n_states_diag determinants_n_states
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n_det_max_jacobi 1000
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threshold_generators 0.99
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threshold_selectors 0.999
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read_wf False
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s2_eig False
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only_single_double_dm False
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all_singles
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all_singles
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n_det_max_fci 50000
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n_det_max_fci 50000
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pt2_max 1.e-8
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pt2_max 1.e-8
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do_pt2_end False
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do_pt2_end false
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cassd
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cassd
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n_det_max_cassd 10000
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n_det_max_cassd 10000
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@ -121,6 +121,8 @@ END_PROVIDER
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v = buffer[1]
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v = buffer[1]
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name = self.name
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name = self.name
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try:
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try:
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true = True
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false = False
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v_eval = eval(v)
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v_eval = eval(v)
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if type(v_eval) == bool:
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if type(v_eval) == bool:
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v = '.%s.'%(v)
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v = '.%s.'%(v)
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@ -12,7 +12,6 @@ subroutine run
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print *, N_det_cas
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print *, N_det_cas
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print *, N_det_sd
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print *, N_det_sd
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! call update_generators
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integer :: i
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integer :: i
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print *, 'CAS'
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print *, 'CAS'
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print *, '==='
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print *, '==='
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@ -21,13 +20,13 @@ subroutine run
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call debug_det(psi_cas(1,1,i),N_int)
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call debug_det(psi_cas(1,1,i),N_int)
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enddo
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enddo
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! print *, 'SD'
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print *, 'SD'
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! print *, '=='
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print *, '=='
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! do i=1,N_det_sd
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do i=1,N_det_sd
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! print *, psi_sd_coefs(i,:)
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print *, psi_sd_coefs(i,:)
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! call debug_det(psi_sd(1,1,i),N_int)
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call debug_det(psi_sd(1,1,i),N_int)
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! enddo
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enddo
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!
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print *, 'MRCC'
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print *, 'MRCC'
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print *, '===='
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print *, '===='
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print *, ci_energy(:)
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print *, ci_energy(:)
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