mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
Merged eginer-master
This commit is contained in:
parent
39bf2889ce
commit
5c957cf1f2
@ -23,13 +23,20 @@ determinants
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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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full_ci
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full_ci
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n_det_max_fci 10000
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n_det_max_fci 10000
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n_det_max_fci_property 50000
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pt2_max 1.e-4
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pt2_max 1.e-4
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do_pt2_end True
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do_pt2_end True
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var_pt2_ratio 0.75
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var_pt2_ratio 0.75
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all_singles
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n_det_max_fci 50000
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pt2_max 1.e-8
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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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pt2_max 1.e-4
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pt2_max 1.e-4
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@ -39,8 +46,14 @@ hartree_fock
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n_it_scf_max 200
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n_it_scf_max 200
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thresh_scf 1.e-10
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thresh_scf 1.e-10
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cisd_selected
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n_det_max_cisd 10000
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pt2_max 1.e-4
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cisd_sc2_selected
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cisd_sc2_selected
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n_det_max_cisd_sc2 10000
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n_det_max_cisd_sc2 10000
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pt2_max 1.e-4
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pt2_max 1.e-4
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do_pt2_end True
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do_pt2_end True
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properties
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z_one_point 3.9
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@ -13,6 +13,8 @@ initialization
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declarations
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declarations
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decls_main
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decls_main
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keys_work
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keys_work
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do_double_excitations
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check_double_excitation
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copy_buffer
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copy_buffer
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finalization
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finalization
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generate_psi_guess
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generate_psi_guess
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@ -23,7 +25,8 @@ deinit_thread
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skip
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skip
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init_main
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init_main
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filter_integrals
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filter_integrals
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filter2h2p
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filterhole
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filterparticle
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""".split()
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""".split()
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class H_apply(object):
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class H_apply(object):
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@ -116,12 +119,23 @@ class H_apply(object):
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buffer = buffer.replace('$'+key, value)
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buffer = buffer.replace('$'+key, value)
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return buffer
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return buffer
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def set_filter_2h_2p(self):
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def unset_double_excitations(self):
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self["filter2h2p"] = """
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self["do_double_excitations"] = ".False."
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! ! DIR$ FORCEINLINE
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self["check_double_excitation"] = """
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if(is_a_two_holes_two_particles(key))cycle
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check_double_excitation = .False.
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"""
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def set_filter_holes(self):
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self["filterhole"] = """
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if(iand(ibset(0_bit_kind,j),hole(k,other_spin)).eq.0_bit_kind ) then
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cycle
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endif
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"""
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def set_filter_particl(self):
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self["filterparticle"] = """
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if(iand(ibset(0_bit_kind,j_a),hole(k_a,other_spin)).eq.0_bit_kind ) then
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cycle
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endif
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"""
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"""
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def set_perturbation(self,pert):
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def set_perturbation(self,pert):
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if self.perturbation is not None:
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if self.perturbation is not None:
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@ -165,9 +179,14 @@ class H_apply(object):
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PROVIDE CI_electronic_energy psi_selectors_coef psi_selectors E_corr_per_selectors psi_det_sorted_bit
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PROVIDE CI_electronic_energy psi_selectors_coef psi_selectors E_corr_per_selectors psi_det_sorted_bit
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"""
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"""
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self.data["keys_work"] = """
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self.data["keys_work"] = """
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if(check_double_excitation)then
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call perturb_buffer_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
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call perturb_buffer_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
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sum_norm_pert,sum_H_pert_diag,N_st,N_int)
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sum_norm_pert,sum_H_pert_diag,N_st,N_int)
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"""%(pert,)
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else
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call perturb_buffer_by_mono_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
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sum_norm_pert,sum_H_pert_diag,N_st,N_int)
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endif
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"""%(pert,pert)
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self.data["finalization"] = """
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self.data["finalization"] = """
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"""
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"""
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self.data["copy_buffer"] = ""
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self.data["copy_buffer"] = ""
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@ -354,6 +354,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
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real :: map_mb
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real :: map_mb
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if (read_ao_integrals) then
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if (read_ao_integrals) then
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integer :: load_ao_integrals
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integer :: load_ao_integrals
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print*,'Reading the AO integrals'
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if (load_ao_integrals(trim(ezfio_filename)//'/work/ao_integrals.bin') == 0) then
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if (load_ao_integrals(trim(ezfio_filename)//'/work/ao_integrals.bin') == 0) then
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write(output_BiInts,*) 'AO integrals provided'
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write(output_BiInts,*) 'AO integrals provided'
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ao_bielec_integrals_in_map = .True.
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ao_bielec_integrals_in_map = .True.
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@ -373,7 +374,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
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PROVIDE progress_bar
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PROVIDE progress_bar
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call omp_init_lock(lock)
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call omp_init_lock(lock)
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lmax = ao_num*(ao_num+1)/2
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lmax = ao_num*(ao_num+1)/2
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write(output_BiInts,*) 'providing the AO integrals'
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write(output_BiInts,*) 'Providing the AO integrals'
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call wall_time(wall_0)
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call wall_time(wall_0)
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call wall_time(wall_1)
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call wall_time(wall_1)
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call cpu_time(cpu_1)
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call cpu_time(cpu_1)
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@ -276,7 +276,6 @@ double precision function get_mo_bielec_integral(i,j,k,l,map)
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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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! Returns one integral <ij|kl> in the MO basis
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! Returns one integral <ij|kl> in the MO basis
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! i(1)j(1) 1/r12 k(2)l(2)
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END_DOC
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END_DOC
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integer, intent(in) :: i,j,k,l
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integer, intent(in) :: i,j,k,l
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integer*8 :: idx
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integer*8 :: idx
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@ -293,7 +292,6 @@ double precision function mo_bielec_integral(i,j,k,l)
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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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! Returns one integral <ij|kl> in the MO basis
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! Returns one integral <ij|kl> in the MO basis
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! i(1)j(1) 1/r12 k(2)l(2)
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END_DOC
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END_DOC
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integer, intent(in) :: i,j,k,l
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integer, intent(in) :: i,j,k,l
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double precision :: get_mo_bielec_integral
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double precision :: get_mo_bielec_integral
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@ -308,7 +306,6 @@ subroutine get_mo_bielec_integrals(j,k,l,sze,out_val,map)
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BEGIN_DOC
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BEGIN_DOC
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! Returns multiple integrals <ij|kl> in the MO basis, all
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! Returns multiple integrals <ij|kl> in the MO basis, all
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! i for j,k,l fixed.
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! i for j,k,l fixed.
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! i(1)j(1) 1/r12 k(2)l(2)
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END_DOC
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END_DOC
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integer, intent(in) :: j,k,l, sze
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integer, intent(in) :: j,k,l, sze
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real(integral_kind), intent(out) :: out_val(sze)
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real(integral_kind), intent(out) :: out_val(sze)
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@ -28,6 +28,7 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ]
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mo_bielec_integrals_in_map = .True.
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mo_bielec_integrals_in_map = .True.
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if (read_mo_integrals) then
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if (read_mo_integrals) then
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integer :: load_mo_integrals
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integer :: load_mo_integrals
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print*,'Reading the MO integrals'
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if (load_mo_integrals(trim(ezfio_filename)//'/work/mo_integrals.bin') == 0) then
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if (load_mo_integrals(trim(ezfio_filename)//'/work/mo_integrals.bin') == 0) then
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write(output_BiInts,*) 'MO integrals provided'
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write(output_BiInts,*) 'MO integrals provided'
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return
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return
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@ -1 +1,2 @@
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AOs BiInts Bitmask Dets Electrons Ezfio_files Generators_CAS Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Selectors_full Utils
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AOs BiInts Bitmask Dets Electrons Ezfio_files Generators_CAS Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils
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@ -1,2 +1,2 @@
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AOs BiInts Bitmask CISD CISD_selected Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Selectors_full SingleRefMethod Utils
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AOs BiInts Bitmask CISD CISD_selected Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils
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@ -68,6 +68,5 @@ program cisd_sc2_selected
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print*,'degree of excitation of such determinant : ',degree
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print*,'degree of excitation of such determinant : ',degree
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enddo
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enddo
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print*,'coucou'
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deallocate(pt2,norm_pert,H_pert_diag)
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deallocate(pt2,norm_pert,H_pert_diag)
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end
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end
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@ -1,2 +1,2 @@
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AOs BiInts Bitmask CISD Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Selectors_full SingleRefMethod Utils
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AOs BiInts Bitmask CISD Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils
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@ -3,6 +3,10 @@ BEGIN_SHELL [ /usr/bin/env python ]
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from generate_h_apply import *
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from generate_h_apply import *
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from perturbation import perturbations
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from perturbation import perturbations
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s = H_apply("SC2_selected",SingleRef=True)
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s.set_selection_pt2("epstein_nesbet_sc2_no_projected")
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print s
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s = H_apply("PT2",SingleRef=True)
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s = H_apply("PT2",SingleRef=True)
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s.set_perturbation("epstein_nesbet_sc2_no_projected")
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s.set_perturbation("epstein_nesbet_sc2_no_projected")
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print s
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print s
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@ -1,2 +1,2 @@
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AOs BiInts Bitmask CISD CISD_selected Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Selectors_full SingleRefMethod Utils
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AOs BiInts Bitmask CISD CISD_selected Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils
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@ -37,8 +37,7 @@ program cisd_sc2_selected
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do while (N_det < n_det_max_cisd_sc2.and.maxval(abs(pt2(1:N_st))) > pt2_max)
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do while (N_det < n_det_max_cisd_sc2.and.maxval(abs(pt2(1:N_st))) > pt2_max)
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print*,'----'
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print*,'----'
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print*,''
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print*,''
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call H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st)
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call H_apply_SC2_selected(pt2, norm_pert, H_pert_diag, N_st)
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! soft_touch det_connections
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call diagonalize_CI_SC2
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call diagonalize_CI_SC2
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print *, 'N_det = ', N_det
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print *, 'N_det = ', N_det
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do i = 1, N_st
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do i = 1, N_st
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@ -51,13 +50,14 @@ program cisd_sc2_selected
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endif
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endif
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E_old(i) = CI_SC2_energy(i)
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E_old(i) = CI_SC2_energy(i)
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enddo
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enddo
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! print *, 'E corr = ', (E_old(1)) - HF_energy
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if(dabs(E_old(i) - CI_SC2_energy(i) ).le.1.d-12)then
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if(dabs(E_old(i) - CI_SC2_energy(i) ).le.1.d-12)then
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i_count += 1
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i_count += 1
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selection_criterion_factor = selection_criterion_factor * 0.5d0
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selection_criterion_factor = selection_criterion_factor * 0.5d0
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if(i_count > 5)then
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if(i_count > 5)then
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exit
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exit
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endif
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endif
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else
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i_count = 0
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endif
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endif
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if (abort_all) then
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if (abort_all) then
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exit
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exit
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@ -1,2 +1,2 @@
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AOs BiInts Bitmask CISD Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Selectors_full SingleRefMethod Utils
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AOs BiInts Bitmask CISD Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils
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3
src/CISD_selected/cisd.ezfio_config
Normal file
3
src/CISD_selected/cisd.ezfio_config
Normal file
@ -0,0 +1,3 @@
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cisd_selected
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n_det_max_cisd integer
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pt2_max double precision
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@ -18,11 +18,13 @@ program cisd
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print *, 'E = ', CI_energy(i)
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print *, 'E = ', CI_energy(i)
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enddo
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enddo
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E_old = CI_energy
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E_old = CI_energy
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do while (maxval(abs(pt2(1:N_st))) > 1.d-4)
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do while (maxval(abs(pt2(1:N_st))) > pt2_max.and.n_det < n_det_max_cisd)
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print*,'----'
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print*,'----'
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print*,''
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print*,''
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call H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st)
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call H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st)
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call diagonalize_CI
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call diagonalize_CI
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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print*,'N_det = ',N_det
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print*,'N_det = ',N_det
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do i = 1, N_st
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do i = 1, N_st
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print*,'state ',i
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print*,'state ',i
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@ -36,5 +38,9 @@ program cisd
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exit
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exit
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endif
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endif
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enddo
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enddo
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N_det = min(N_det,n_det_max_cisd)
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touch N_det psi_det psi_coef
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call diagonalize_CI
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deallocate(pt2,norm_pert,H_pert_diag)
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deallocate(pt2,norm_pert,H_pert_diag)
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call save_wavefunction
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end
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end
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34
src/CISD_selected/options.irp.f
Normal file
34
src/CISD_selected/options.irp.f
Normal file
@ -0,0 +1,34 @@
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BEGIN_PROVIDER [ integer, n_det_max_cisd ]
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implicit none
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BEGIN_DOC
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! Get n_det_max_cisd from EZFIO file
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END_DOC
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logical :: has_n_det_max_cisd
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PROVIDE ezfio_filename
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call ezfio_has_cisd_selected_n_det_max_cisd(has_n_det_max_cisd)
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|
if (has_n_det_max_cisd) then
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call ezfio_get_cisd_selected_n_det_max_cisd(n_det_max_cisd)
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|
else
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|
n_det_max_cisd = 30000
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call ezfio_set_cisd_selected_n_det_max_cisd(n_det_max_cisd)
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|
endif
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print*,'n_det_max_cisd = ',n_det_max_cisd
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END_PROVIDER
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BEGIN_PROVIDER [ double precision , pt2_max ]
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implicit none
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|
BEGIN_DOC
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|
! Get pt2_max from EZFIO file
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|
END_DOC
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|
logical :: has_pt2_max
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|
PROVIDE ezfio_filename
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|
call ezfio_has_cisd_selected_pt2_max(has_pt2_max)
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|
if (has_pt2_max) then
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call ezfio_get_cisd_selected_pt2_max(pt2_max)
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|
else
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|
pt2_max = 1.d-9
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call ezfio_set_cisd_selected_pt2_max(pt2_max)
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endif
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print*,'pt2_max = ',pt2_max
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END_PROVIDER
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@ -1 +1,2 @@
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AOs BiInts Bitmask Dets Electrons Ezfio_files Generators_CAS Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Selectors_full Utils
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AOs BiInts Bitmask Dets Electrons Ezfio_files Generators_CAS Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils
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@ -26,7 +26,6 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
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integer :: N_elec_in_key_hole_2(2),N_elec_in_key_part_2(2)
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integer :: N_elec_in_key_hole_2(2),N_elec_in_key_part_2(2)
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|
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double precision :: mo_bielec_integral
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double precision :: mo_bielec_integral
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logical :: is_a_two_holes_two_particles
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integer, allocatable :: ia_ja_pairs(:,:,:)
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integer, allocatable :: ia_ja_pairs(:,:,:)
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integer, allocatable :: ib_jb_pairs(:,:)
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integer, allocatable :: ib_jb_pairs(:,:)
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double precision :: diag_H_mat_elem
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double precision :: diag_H_mat_elem
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@ -36,6 +35,11 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
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ifirst=1
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ifirst=1
|
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endif
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endif
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logical :: check_double_excitation
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|
check_double_excitation = .True.
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$initialization
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$initialization
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$omp_parallel
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$omp_parallel
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@ -163,7 +167,6 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
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k = ishft(j_b-1,-bit_kind_shift)+1
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k = ishft(j_b-1,-bit_kind_shift)+1
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l = j_b-ishft(k-1,bit_kind_shift)-1
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l = j_b-ishft(k-1,bit_kind_shift)-1
|
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key(k,other_spin) = ibset(key(k,other_spin),l)
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key(k,other_spin) = ibset(key(k,other_spin),l)
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$filter2h2p
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|
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key_idx += 1
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key_idx += 1
|
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do k=1,N_int
|
do k=1,N_int
|
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keys_out(k,1,key_idx) = key(k,1)
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keys_out(k,1,key_idx) = key(k,1)
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@ -212,7 +215,6 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
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k = ishft(j_b-1,-bit_kind_shift)+1
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k = ishft(j_b-1,-bit_kind_shift)+1
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l = j_b-ishft(k-1,bit_kind_shift)-1
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l = j_b-ishft(k-1,bit_kind_shift)-1
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key(k,ispin) = ibset(key(k,ispin),l)
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key(k,ispin) = ibset(key(k,ispin),l)
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$filter2h2p
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|
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key_idx += 1
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key_idx += 1
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do k=1,N_int
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do k=1,N_int
|
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keys_out(k,1,key_idx) = key(k,1)
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keys_out(k,1,key_idx) = key(k,1)
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@ -270,12 +272,17 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator,iproc $param
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integer :: kk,pp,other_spin,key_idx
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integer :: kk,pp,other_spin,key_idx
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integer :: N_elec_in_key_hole_1(2),N_elec_in_key_part_1(2)
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integer :: N_elec_in_key_hole_1(2),N_elec_in_key_part_1(2)
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integer :: N_elec_in_key_hole_2(2),N_elec_in_key_part_2(2)
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integer :: N_elec_in_key_hole_2(2),N_elec_in_key_part_2(2)
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logical :: is_a_two_holes_two_particles
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|
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integer, allocatable :: ia_ja_pairs(:,:,:)
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integer, allocatable :: ia_ja_pairs(:,:,:)
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logical, allocatable :: array_pairs(:,:)
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logical, allocatable :: array_pairs(:,:)
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double precision :: diag_H_mat_elem
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double precision :: diag_H_mat_elem
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integer(omp_lock_kind), save :: lck, ifirst=0
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integer(omp_lock_kind), save :: lck, ifirst=0
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logical :: check_double_excitation
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check_double_excitation = .True.
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$check_double_excitation
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if (ifirst == 0) then
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if (ifirst == 0) then
|
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ifirst=1
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ifirst=1
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!$ call omp_init_lock(lck)
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!$ call omp_init_lock(lck)
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@ -333,11 +340,12 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator,iproc $param
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hole = key_in
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hole = key_in
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k = ishft(i_a-1,-bit_kind_shift)+1
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k = ishft(i_a-1,-bit_kind_shift)+1
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j = i_a-ishft(k-1,bit_kind_shift)-1
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j = i_a-ishft(k-1,bit_kind_shift)-1
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$filterhole
|
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hole(k,ispin) = ibclr(hole(k,ispin),j)
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hole(k,ispin) = ibclr(hole(k,ispin),j)
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k_a = ishft(j_a-1,-bit_kind_shift)+1
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k_a = ishft(j_a-1,-bit_kind_shift)+1
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l_a = j_a-ishft(k_a-1,bit_kind_shift)-1
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l_a = j_a-ishft(k_a-1,bit_kind_shift)-1
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$filterparticle
|
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hole(k_a,ispin) = ibset(hole(k_a,ispin),l_a)
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hole(k_a,ispin) = ibset(hole(k_a,ispin),l_a)
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$filter2h2p
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key_idx += 1
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key_idx += 1
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do k=1,N_int
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do k=1,N_int
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keys_out(k,1,key_idx) = hole(k,1)
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keys_out(k,1,key_idx) = hole(k,1)
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@ -225,6 +225,114 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
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end
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end
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integer function connected_to_ref_by_mono(key,keys,Nint,N_past_in,Ndet)
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use bitmasks
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implicit none
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integer, intent(in) :: Nint, N_past_in, Ndet
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integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
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integer(bit_kind), intent(in) :: key(Nint,2)
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integer :: N_past
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integer :: i, l
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integer :: degree_x2
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logical :: det_is_not_or_may_be_in_ref, t
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double precision :: hij_elec
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! output : 0 : not connected
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! i : connected to determinant i of the past
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! -i : is the ith determinant of the refernce wf keys
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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connected_to_ref_by_mono = 0
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N_past = max(1,N_past_in)
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if (Nint == 1) then
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do i=N_past-1,1,-1
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degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
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popcnt(xor( key(1,2), keys(1,2,i)))
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if (degree_x2 > 3.and. degree_x2 <5) then
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cycle
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else if (degree_x2 == 4)then
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cycle
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else if(degree_x2 == 2)then
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connected_to_ref_by_mono = i
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return
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endif
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enddo
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return
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else if (Nint==2) then
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do i=N_past-1,1,-1
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degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
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popcnt(xor( key(1,2), keys(1,2,i))) + &
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popcnt(xor( key(2,1), keys(2,1,i))) + &
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popcnt(xor( key(2,2), keys(2,2,i)))
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if (degree_x2 > 3.and. degree_x2 <5) then
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cycle
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else if (degree_x2 == 4)then
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cycle
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else if(degree_x2 == 2)then
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connected_to_ref_by_mono = i
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return
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endif
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enddo
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return
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else if (Nint==3) then
|
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do i=N_past-1,1,-1
|
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degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
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popcnt(xor( key(1,2), keys(1,2,i))) + &
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popcnt(xor( key(2,1), keys(2,1,i))) + &
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popcnt(xor( key(2,2), keys(2,2,i))) + &
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popcnt(xor( key(3,1), keys(3,1,i))) + &
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popcnt(xor( key(3,2), keys(3,2,i)))
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if (degree_x2 > 3.and. degree_x2 <5) then
|
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cycle
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else if (degree_x2 == 4)then
|
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cycle
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else if(degree_x2 == 2)then
|
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connected_to_ref_by_mono = i
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return
|
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endif
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enddo
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return
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|
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else
|
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|
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do i=N_past-1,1,-1
|
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degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
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popcnt(xor( key(1,2), keys(1,2,i)))
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!DEC$ LOOP COUNT MIN(3)
|
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do l=2,Nint
|
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degree_x2 = degree_x2 + popcnt(xor( key(l,1), keys(l,1,i))) +&
|
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popcnt(xor( key(l,2), keys(l,2,i)))
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enddo
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if (degree_x2 > 3.and. degree_x2 <5) then
|
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cycle
|
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else if (degree_x2 == 4)then
|
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cycle
|
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else if(degree_x2 == 2)then
|
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connected_to_ref_by_mono = i
|
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return
|
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|
endif
|
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enddo
|
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|
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endif
|
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|
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end
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|
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|
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|
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logical function det_is_not_or_may_be_in_ref(key,Nint)
|
logical function det_is_not_or_may_be_in_ref(key,Nint)
|
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use bitmasks
|
use bitmasks
|
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implicit none
|
implicit none
|
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@ -13,6 +13,11 @@
|
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integer :: exc(0:2,2,2),n_occ_alpha
|
integer :: exc(0:2,2,2),n_occ_alpha
|
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double precision, allocatable :: tmp_a(:,:), tmp_b(:,:)
|
double precision, allocatable :: tmp_a(:,:), tmp_b(:,:)
|
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|
|
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|
if(only_single_double_dm)then
|
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|
print*,'ONLY DOUBLE DM'
|
||||||
|
one_body_dm_mo_alpha = one_body_single_double_dm_mo_alpha
|
||||||
|
one_body_dm_mo_beta = one_body_single_double_dm_mo_beta
|
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|
else
|
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one_body_dm_mo_alpha = 0.d0
|
one_body_dm_mo_alpha = 0.d0
|
||||||
one_body_dm_mo_beta = 0.d0
|
one_body_dm_mo_beta = 0.d0
|
||||||
!$OMP PARALLEL DEFAULT(NONE) &
|
!$OMP PARALLEL DEFAULT(NONE) &
|
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@ -68,6 +73,92 @@
|
|||||||
deallocate(tmp_a,tmp_b)
|
deallocate(tmp_a,tmp_b)
|
||||||
!$OMP BARRIER
|
!$OMP BARRIER
|
||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
endif
|
||||||
|
END_PROVIDER
|
||||||
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|
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|
BEGIN_PROVIDER [ double precision, one_body_single_double_dm_mo_alpha, (mo_tot_num_align,mo_tot_num) ]
|
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|
&BEGIN_PROVIDER [ double precision, one_body_single_double_dm_mo_beta, (mo_tot_num_align,mo_tot_num) ]
|
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|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Alpha and beta one-body density matrix for each state
|
||||||
|
END_DOC
|
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|
|
||||||
|
integer :: j,k,l,m
|
||||||
|
integer :: occ(N_int*bit_kind_size,2)
|
||||||
|
double precision :: ck, cl, ckl
|
||||||
|
double precision :: phase
|
||||||
|
integer :: h1,h2,p1,p2,s1,s2, degree
|
||||||
|
integer :: exc(0:2,2,2),n_occ_alpha
|
||||||
|
double precision, allocatable :: tmp_a(:,:), tmp_b(:,:)
|
||||||
|
integer :: degree_respect_to_HF_k
|
||||||
|
integer :: degree_respect_to_HF_l
|
||||||
|
|
||||||
|
PROVIDE elec_alpha_num elec_beta_num
|
||||||
|
|
||||||
|
one_body_single_double_dm_mo_alpha = 0.d0
|
||||||
|
one_body_single_double_dm_mo_beta = 0.d0
|
||||||
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(j,k,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc, &
|
||||||
|
!$OMP tmp_a, tmp_b, n_occ_alpha,degree_respect_to_HF_k,degree_respect_to_HF_l)&
|
||||||
|
!$OMP SHARED(ref_bitmask,psi_det,psi_coef,N_int,N_states,state_average_weight,elec_alpha_num,&
|
||||||
|
!$OMP elec_beta_num,one_body_single_double_dm_mo_alpha,one_body_single_double_dm_mo_beta,N_det,mo_tot_num_align,&
|
||||||
|
!$OMP mo_tot_num)
|
||||||
|
allocate(tmp_a(mo_tot_num_align,mo_tot_num), tmp_b(mo_tot_num_align,mo_tot_num) )
|
||||||
|
tmp_a = 0.d0
|
||||||
|
tmp_b = 0.d0
|
||||||
|
!$OMP DO SCHEDULE(dynamic)
|
||||||
|
do k=1,N_det
|
||||||
|
call bitstring_to_list(psi_det(1,1,k), occ(1,1), n_occ_alpha, N_int)
|
||||||
|
call bitstring_to_list(psi_det(1,2,k), occ(1,2), n_occ_alpha, N_int)
|
||||||
|
call get_excitation_degree(ref_bitmask,psi_det(1,1,k),degree_respect_to_HF_k,N_int)
|
||||||
|
|
||||||
|
do m=1,N_states
|
||||||
|
ck = psi_coef(k,m)*psi_coef(k,m) * state_average_weight(m)
|
||||||
|
call get_excitation_degree(ref_bitmask,psi_det(1,1,k),degree_respect_to_HF_l,N_int)
|
||||||
|
if(degree_respect_to_HF_l.le.0)then
|
||||||
|
do l=1,elec_alpha_num
|
||||||
|
j = occ(l,1)
|
||||||
|
tmp_a(j,j) += ck
|
||||||
|
enddo
|
||||||
|
do l=1,elec_beta_num
|
||||||
|
j = occ(l,2)
|
||||||
|
tmp_b(j,j) += ck
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
do l=1,k-1
|
||||||
|
call get_excitation_degree(ref_bitmask,psi_det(1,1,l),degree_respect_to_HF_l,N_int)
|
||||||
|
if(degree_respect_to_HF_k.ne.0)cycle
|
||||||
|
if(degree_respect_to_HF_l.eq.2.and.degree_respect_to_HF_k.ne.2)cycle
|
||||||
|
call get_excitation_degree(psi_det(1,1,k),psi_det(1,1,l),degree,N_int)
|
||||||
|
if (degree /= 1) then
|
||||||
|
cycle
|
||||||
|
endif
|
||||||
|
call get_mono_excitation(psi_det(1,1,k),psi_det(1,1,l),exc,phase,N_int)
|
||||||
|
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||||
|
do m=1,N_states
|
||||||
|
ckl = psi_coef(k,m) * psi_coef(l,m) * phase * state_average_weight(m)
|
||||||
|
if (s1==1) then
|
||||||
|
tmp_a(h1,p1) += ckl
|
||||||
|
tmp_a(p1,h1) += ckl
|
||||||
|
else
|
||||||
|
tmp_b(h1,p1) += ckl
|
||||||
|
tmp_b(p1,h1) += ckl
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO NOWAIT
|
||||||
|
!$OMP CRITICAL
|
||||||
|
one_body_single_double_dm_mo_alpha = one_body_single_double_dm_mo_alpha + tmp_a
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
!$OMP CRITICAL
|
||||||
|
one_body_single_double_dm_mo_beta = one_body_single_double_dm_mo_beta + tmp_b
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
deallocate(tmp_a,tmp_b)
|
||||||
|
!$OMP BARRIER
|
||||||
|
!$OMP END PARALLEL
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, one_body_dm_mo, (mo_tot_num_align,mo_tot_num) ]
|
BEGIN_PROVIDER [ double precision, one_body_dm_mo, (mo_tot_num_align,mo_tot_num) ]
|
||||||
@ -78,6 +169,14 @@ BEGIN_PROVIDER [ double precision, one_body_dm_mo, (mo_tot_num_align,mo_tot_num)
|
|||||||
one_body_dm_mo = one_body_dm_mo_alpha + one_body_dm_mo_beta
|
one_body_dm_mo = one_body_dm_mo_alpha + one_body_dm_mo_beta
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, one_body_spin_density_mo, (mo_tot_num_align,mo_tot_num) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! rho(alpha) - rho(beta)
|
||||||
|
END_DOC
|
||||||
|
one_body_spin_density_mo = one_body_dm_mo_alpha - one_body_dm_mo_beta
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
subroutine set_natural_mos
|
subroutine set_natural_mos
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
|
@ -16,4 +16,5 @@ determinants
|
|||||||
read_wf logical
|
read_wf logical
|
||||||
expected_s2 double precision
|
expected_s2 double precision
|
||||||
s2_eig logical
|
s2_eig logical
|
||||||
|
only_single_double_dm logical
|
||||||
|
|
||||||
|
@ -29,6 +29,20 @@ BEGIN_PROVIDER [ integer, N_det ]
|
|||||||
ASSERT (N_det > 0)
|
ASSERT (N_det > 0)
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [integer, max_degree_exc]
|
||||||
|
implicit none
|
||||||
|
integer :: i,degree
|
||||||
|
max_degree_exc = 0
|
||||||
|
BEGIN_DOC
|
||||||
|
! Maximum degree of excitation in the wf
|
||||||
|
END_DOC
|
||||||
|
do i = 1, N_det
|
||||||
|
call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
|
||||||
|
if(degree.gt.max_degree_exc)then
|
||||||
|
max_degree_exc= degree
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer, psi_det_size ]
|
BEGIN_PROVIDER [ integer, psi_det_size ]
|
||||||
implicit none
|
implicit none
|
||||||
@ -729,6 +743,16 @@ subroutine save_wavefunction
|
|||||||
call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
|
call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
subroutine save_wavefunction_unsorted
|
||||||
|
implicit none
|
||||||
|
use bitmasks
|
||||||
|
BEGIN_DOC
|
||||||
|
! Save the wave function into the EZFIO file
|
||||||
|
END_DOC
|
||||||
|
call save_wavefunction_general(N_det,N_states,psi_det,size(psi_coef,1),psi_coef)
|
||||||
|
end
|
||||||
|
|
||||||
subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
|
subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
@ -792,11 +816,23 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
|
|||||||
progress_bar(1) = 7
|
progress_bar(1) = 7
|
||||||
progress_value = dble(progress_bar(1))
|
progress_value = dble(progress_bar(1))
|
||||||
allocate (psi_coef_save(ndet,nstates))
|
allocate (psi_coef_save(ndet,nstates))
|
||||||
|
double precision :: accu_norm(nstates)
|
||||||
|
accu_norm = 0.d0
|
||||||
do k=1,nstates
|
do k=1,nstates
|
||||||
do i=1,ndet
|
do i=1,ndet
|
||||||
|
accu_norm(k) = accu_norm(k) + psicoef(i,k) * psicoef(i,k)
|
||||||
psi_coef_save(i,k) = psicoef(i,k)
|
psi_coef_save(i,k) = psicoef(i,k)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
do k = 1, nstates
|
||||||
|
accu_norm(k) = 1.d0/dsqrt(accu_norm(k))
|
||||||
|
enddo
|
||||||
|
do k=1,nstates
|
||||||
|
do i=1,ndet
|
||||||
|
psi_coef_save(i,k) = psi_coef_save(i,k) * accu_norm(k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
call ezfio_set_determinants_psi_coef(psi_coef_save)
|
call ezfio_set_determinants_psi_coef(psi_coef_save)
|
||||||
call write_int(output_dets,ndet,'Saved determinants')
|
call write_int(output_dets,ndet,'Saved determinants')
|
||||||
call stop_progress
|
call stop_progress
|
||||||
|
@ -69,10 +69,8 @@ END_PROVIDER
|
|||||||
i_state = 0
|
i_state = 0
|
||||||
do j=1,N_det
|
do j=1,N_det
|
||||||
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
|
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
|
||||||
! print *, 'j = ',j,s2, expected_s2
|
|
||||||
if(dabs(s2-expected_s2).le.0.3d0)then
|
if(dabs(s2-expected_s2).le.0.3d0)then
|
||||||
i_state += 1
|
i_state += 1
|
||||||
! print *, 'i_state = ',i_state
|
|
||||||
do i=1,N_det
|
do i=1,N_det
|
||||||
CI_eigenvectors(i,i_state) = eigenvectors(i,j)
|
CI_eigenvectors(i,i_state) = eigenvectors(i,j)
|
||||||
enddo
|
enddo
|
||||||
|
@ -35,7 +35,8 @@ END_PROVIDER
|
|||||||
do i=1,N_det
|
do i=1,N_det
|
||||||
CI_SC2_eigenvectors(i,j) = psi_coef(i,j)
|
CI_SC2_eigenvectors(i,j) = psi_coef(i,j)
|
||||||
enddo
|
enddo
|
||||||
CI_SC2_electronic_energy(j) = CI_electronic_energy(j)
|
! TODO : check comment
|
||||||
|
! CI_SC2_electronic_energy(j) = CI_electronic_energy(j)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
call CISD_SC2(psi_det,CI_SC2_eigenvectors,CI_SC2_electronic_energy, &
|
call CISD_SC2(psi_det,CI_SC2_eigenvectors,CI_SC2_electronic_energy, &
|
||||||
|
72
src/Dets/diagonalize_CI_mono.irp.f
Normal file
72
src/Dets/diagonalize_CI_mono.irp.f
Normal file
@ -0,0 +1,72 @@
|
|||||||
|
BEGIN_PROVIDER [ double precision, CI_electronic_energy_mono, (N_states_diag) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, CI_eigenvectors_mono, (N_det,N_states_diag) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2_mono, (N_states_diag) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Eigenvectors/values of the CI matrix
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j
|
||||||
|
|
||||||
|
do j=1,N_states_diag
|
||||||
|
do i=1,N_det
|
||||||
|
CI_eigenvectors_mono(i,j) = psi_coef(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
if (diag_algorithm == "Davidson") then
|
||||||
|
|
||||||
|
call davidson_diag(psi_det,CI_eigenvectors_mono,CI_electronic_energy, &
|
||||||
|
size(CI_eigenvectors_mono,1),N_det,N_states_diag,N_int,output_Dets)
|
||||||
|
|
||||||
|
else if (diag_algorithm == "Lapack") then
|
||||||
|
|
||||||
|
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
|
||||||
|
allocate (eigenvectors(size(H_matrix_all_dets,1),N_det))
|
||||||
|
allocate (eigenvalues(N_det))
|
||||||
|
call lapack_diag(eigenvalues,eigenvectors, &
|
||||||
|
H_matrix_all_dets,size(H_matrix_all_dets,1),N_det)
|
||||||
|
CI_electronic_energy_mono(:) = 0.d0
|
||||||
|
do i=1,N_det
|
||||||
|
CI_eigenvectors_mono(i,1) = eigenvectors(i,1)
|
||||||
|
enddo
|
||||||
|
integer :: i_state
|
||||||
|
double precision :: s2
|
||||||
|
i_state = 0
|
||||||
|
do j=1,N_det
|
||||||
|
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
|
||||||
|
if(dabs(s2-expected_s2).le.0.3d0)then
|
||||||
|
print*,'j = ',j
|
||||||
|
print*,'e = ',eigenvalues(j)
|
||||||
|
print*,'c = ',dabs(eigenvectors(1,j))
|
||||||
|
if(dabs(eigenvectors(1,j)).gt.0.9d0)then
|
||||||
|
i_state += 1
|
||||||
|
do i=1,N_det
|
||||||
|
CI_eigenvectors_mono(i,i_state) = eigenvectors(i,j)
|
||||||
|
enddo
|
||||||
|
CI_electronic_energy_mono(i_state) = eigenvalues(j)
|
||||||
|
CI_eigenvectors_s2_mono(i_state) = s2
|
||||||
|
endif
|
||||||
|
endif
|
||||||
|
if (i_state.ge.N_states_diag) then
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
deallocate(eigenvectors,eigenvalues)
|
||||||
|
endif
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
subroutine diagonalize_CI_mono
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Replace the coefficients of the CI states by the coefficients of the
|
||||||
|
! eigenstates of the CI matrix
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j
|
||||||
|
do j=1,N_states_diag
|
||||||
|
do i=1,N_det
|
||||||
|
psi_coef(i,j) = CI_eigenvectors_mono(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
SOFT_TOUCH psi_coef CI_electronic_energy_mono CI_eigenvectors_mono CI_eigenvectors_s2_mono
|
||||||
|
end
|
16
src/Dets/excitations_utils.irp.f
Normal file
16
src/Dets/excitations_utils.irp.f
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
subroutine apply_mono(i_hole,i_particle,ispin_excit,key_in,Nint)
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: i_hole,i_particle,ispin_excit,Nint
|
||||||
|
integer(bit_kind), intent(inout) :: key_in(Nint,2)
|
||||||
|
integer :: k,j
|
||||||
|
use bitmasks
|
||||||
|
! hole
|
||||||
|
k = ishft(i_hole-1,-bit_kind_shift)+1
|
||||||
|
j = i_hole-ishft(k-1,bit_kind_shift)-1
|
||||||
|
key_in(k,ispin_excit) = ibclr(key_in(k,ispin_excit),j)
|
||||||
|
|
||||||
|
k = ishft(i_particle-1,-bit_kind_shift)+1
|
||||||
|
j = i_particle-ishft(k-1,bit_kind_shift)-1
|
||||||
|
key_in(k,ispin_excit) = ibset(key_in(k,ispin_excit),j)
|
||||||
|
|
||||||
|
end
|
79
src/Dets/guess_doublet.irp.f
Normal file
79
src/Dets/guess_doublet.irp.f
Normal file
@ -0,0 +1,79 @@
|
|||||||
|
program put_gess
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
integer :: i,j,N_det_tmp,N_states_tmp
|
||||||
|
integer :: list(N_int*bit_kind_size,2)
|
||||||
|
integer(bit_kind) :: string(N_int,2)
|
||||||
|
integer(bit_kind) :: psi_det_tmp(N_int,2,3)
|
||||||
|
double precision :: psi_coef_tmp(3,1)
|
||||||
|
|
||||||
|
integer :: iorb,jorb,korb
|
||||||
|
print*,'which open shells ?'
|
||||||
|
read(5,*)iorb,jorb,korb
|
||||||
|
print*,iorb,jorb,korb
|
||||||
|
N_states= 1
|
||||||
|
N_det= 3
|
||||||
|
|
||||||
|
|
||||||
|
list = 0
|
||||||
|
list(1,1) = 1
|
||||||
|
list(1,2) = 1
|
||||||
|
list(2,1) = 2
|
||||||
|
list(2,2) = 2
|
||||||
|
list(3,1) = iorb
|
||||||
|
list(4,1) = jorb
|
||||||
|
list(3,2) = korb
|
||||||
|
print*,'passed'
|
||||||
|
call list_to_bitstring( string(1,1), list(1,1), elec_alpha_num, N_int)
|
||||||
|
print*,'passed'
|
||||||
|
call list_to_bitstring( string(1,2), list(1,2), elec_beta_num, N_int)
|
||||||
|
print*,'passed'
|
||||||
|
call print_det(string,N_int)
|
||||||
|
do j = 1,2
|
||||||
|
do i = 1, N_int
|
||||||
|
psi_det(i,j,1) = string(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
psi_coef(1,1) = 1.d0/dsqrt(3.d0)
|
||||||
|
|
||||||
|
print*,'passed 1'
|
||||||
|
list = 0
|
||||||
|
list(1,1) = 1
|
||||||
|
list(1,2) = 1
|
||||||
|
list(2,1) = 2
|
||||||
|
list(2,2) = 2
|
||||||
|
list(3,1) = iorb
|
||||||
|
list(4,1) = korb
|
||||||
|
list(3,2) = jorb
|
||||||
|
call list_to_bitstring( string(1,1), list(1,1), elec_alpha_num, N_int)
|
||||||
|
call list_to_bitstring( string(1,2), list(1,2), elec_beta_num, N_int)
|
||||||
|
call print_det(string,N_int)
|
||||||
|
do j = 1,2
|
||||||
|
do i = 1, N_int
|
||||||
|
psi_det(i,j,2) = string(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
psi_coef(2,1) = 1.d0/dsqrt(3.d0)
|
||||||
|
|
||||||
|
print*,'passed 2'
|
||||||
|
list = 0
|
||||||
|
list(1,1) = 1
|
||||||
|
list(1,2) = 1
|
||||||
|
list(2,1) = 2
|
||||||
|
list(2,2) = 2
|
||||||
|
list(3,1) = korb
|
||||||
|
list(4,1) = jorb
|
||||||
|
list(3,2) = iorb
|
||||||
|
call list_to_bitstring( string(1,1), list(1,1), elec_alpha_num, N_int)
|
||||||
|
call list_to_bitstring( string(1,2), list(1,2), elec_beta_num, N_int)
|
||||||
|
call print_det(string,N_int)
|
||||||
|
do j = 1,2
|
||||||
|
do i = 1, N_int
|
||||||
|
psi_det(i,j,3) = string(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
psi_coef(3,1) = 1.d0/dsqrt(3.d0)
|
||||||
|
print*,'passed 3'
|
||||||
|
|
||||||
|
call save_wavefunction
|
||||||
|
end
|
44
src/Dets/guess_singlet.irp.f
Normal file
44
src/Dets/guess_singlet.irp.f
Normal file
@ -0,0 +1,44 @@
|
|||||||
|
program put_gess
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
integer :: i,j,N_det_tmp,N_states_tmp
|
||||||
|
integer :: list(N_int*bit_kind_size,2)
|
||||||
|
integer(bit_kind) :: string(N_int,2)
|
||||||
|
integer(bit_kind) :: psi_det_tmp(N_int,2,2)
|
||||||
|
double precision :: psi_coef_tmp(2,1)
|
||||||
|
|
||||||
|
integer :: iorb,jorb
|
||||||
|
print*,'which open shells ?'
|
||||||
|
read(5,*)iorb,jorb
|
||||||
|
N_states= 1
|
||||||
|
N_det= 2
|
||||||
|
|
||||||
|
|
||||||
|
list = 0
|
||||||
|
list(1,1) = iorb
|
||||||
|
list(1,2) = jorb
|
||||||
|
call list_to_bitstring( string(1,1), list(1,1), elec_alpha_num, N_int)
|
||||||
|
call list_to_bitstring( string(1,2), list(1,2), elec_beta_num, N_int)
|
||||||
|
call print_det(string,N_int)
|
||||||
|
do j = 1,2
|
||||||
|
do i = 1, N_int
|
||||||
|
psi_det(i,j,1) = string(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
psi_coef(1,1) = 1.d0/dsqrt(2.d0)
|
||||||
|
|
||||||
|
list = 0
|
||||||
|
list(1,1) = jorb
|
||||||
|
list(1,2) = iorb
|
||||||
|
call list_to_bitstring( string(1,1), list(1,1), elec_alpha_num, N_int)
|
||||||
|
call list_to_bitstring( string(1,2), list(1,2), elec_beta_num, N_int)
|
||||||
|
call print_det(string,N_int)
|
||||||
|
do j = 1,2
|
||||||
|
do i = 1, N_int
|
||||||
|
psi_det(i,j,2) = string(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
psi_coef(2,1) = 1.d0/dsqrt(2.d0)
|
||||||
|
|
||||||
|
call save_wavefunction
|
||||||
|
end
|
48
src/Dets/guess_triplet.irp.f
Normal file
48
src/Dets/guess_triplet.irp.f
Normal file
@ -0,0 +1,48 @@
|
|||||||
|
program put_gess
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
integer :: i,j,N_det_tmp,N_states_tmp
|
||||||
|
integer :: list(N_int*bit_kind_size,2)
|
||||||
|
integer(bit_kind) :: string(N_int,2)
|
||||||
|
integer(bit_kind) :: psi_det_tmp(N_int,2,2)
|
||||||
|
double precision :: psi_coef_tmp(2,1)
|
||||||
|
|
||||||
|
integer :: iorb,jorb
|
||||||
|
print*,'which open shells ?'
|
||||||
|
read(5,*)iorb,jorb
|
||||||
|
N_states= 1
|
||||||
|
N_det= 2
|
||||||
|
print*,'iorb = ',iorb
|
||||||
|
print*,'jorb = ',jorb
|
||||||
|
|
||||||
|
|
||||||
|
list = 0
|
||||||
|
list(1,1) = iorb
|
||||||
|
list(1,2) = jorb
|
||||||
|
string = 0
|
||||||
|
call list_to_bitstring( string(1,1), list(1,1), elec_alpha_num, N_int)
|
||||||
|
call list_to_bitstring( string(1,2), list(1,2), elec_beta_num, N_int)
|
||||||
|
call print_det(string,N_int)
|
||||||
|
do j = 1,2
|
||||||
|
do i = 1, N_int
|
||||||
|
psi_det(i,j,1) = string(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
psi_coef(1,1) = 1.d0/dsqrt(2.d0)
|
||||||
|
|
||||||
|
list = 0
|
||||||
|
list(1,1) = jorb
|
||||||
|
list(1,2) = iorb
|
||||||
|
string = 0
|
||||||
|
call list_to_bitstring( string(1,1), list(1,1), elec_alpha_num, N_int)
|
||||||
|
call list_to_bitstring( string(1,2), list(1,2), elec_beta_num, N_int)
|
||||||
|
call print_det(string,N_int)
|
||||||
|
do j = 1,2
|
||||||
|
do i = 1, N_int
|
||||||
|
psi_det(i,j,2) = string(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
psi_coef(2,1) = -1.d0/dsqrt(2.d0)
|
||||||
|
|
||||||
|
call save_wavefunction
|
||||||
|
end
|
@ -22,6 +22,14 @@ T.set_ezfio_name( "read_wf" )
|
|||||||
T.set_output ( "output_dets" )
|
T.set_output ( "output_dets" )
|
||||||
print T
|
print T
|
||||||
|
|
||||||
|
T.set_type ( "logical" )
|
||||||
|
T.set_name ( "only_single_double_dm" )
|
||||||
|
T.set_doc ( "If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements" )
|
||||||
|
T.set_ezfio_name( "only_single_double_dm" )
|
||||||
|
T.set_output ( "output_dets" )
|
||||||
|
print T
|
||||||
|
|
||||||
|
|
||||||
T.set_name ( "s2_eig" )
|
T.set_name ( "s2_eig" )
|
||||||
T.set_doc ( "Force the wave function to be an eigenfunction of S^2" )
|
T.set_doc ( "Force the wave function to be an eigenfunction of S^2" )
|
||||||
T.set_ezfio_name( "s2_eig" )
|
T.set_ezfio_name( "s2_eig" )
|
||||||
|
@ -488,6 +488,146 @@ end
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Returns <i|H|j> where i and j are determinants
|
||||||
|
END_DOC
|
||||||
|
integer, intent(in) :: Nint
|
||||||
|
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
|
||||||
|
double precision, intent(out) :: hij,hmono,hdouble
|
||||||
|
|
||||||
|
integer :: exc(0:2,2,2)
|
||||||
|
integer :: degree
|
||||||
|
double precision :: get_mo_bielec_integral
|
||||||
|
integer :: m,n,p,q
|
||||||
|
integer :: i,j,k
|
||||||
|
integer :: occ(Nint*bit_kind_size,2)
|
||||||
|
double precision :: diag_H_mat_elem, phase,phase_2
|
||||||
|
integer :: n_occ_alpha, n_occ_beta
|
||||||
|
logical :: has_mipi(Nint*bit_kind_size)
|
||||||
|
double precision :: mipi(Nint*bit_kind_size), miip(Nint*bit_kind_size)
|
||||||
|
PROVIDE mo_bielec_integrals_in_map mo_integrals_map
|
||||||
|
|
||||||
|
ASSERT (Nint > 0)
|
||||||
|
ASSERT (Nint == N_int)
|
||||||
|
ASSERT (sum(popcnt(key_i(:,1))) == elec_alpha_num)
|
||||||
|
ASSERT (sum(popcnt(key_i(:,2))) == elec_beta_num)
|
||||||
|
ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num)
|
||||||
|
ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
|
||||||
|
|
||||||
|
hij = 0.d0
|
||||||
|
hmono = 0.d0
|
||||||
|
hdouble = 0.d0
|
||||||
|
!DEC$ FORCEINLINE
|
||||||
|
call get_excitation_degree(key_i,key_j,degree,Nint)
|
||||||
|
select case (degree)
|
||||||
|
case (2)
|
||||||
|
call get_double_excitation(key_i,key_j,exc,phase,Nint)
|
||||||
|
if (exc(0,1,1) == 1) then
|
||||||
|
! Mono alpha, mono beta
|
||||||
|
hij = phase*get_mo_bielec_integral( &
|
||||||
|
exc(1,1,1), &
|
||||||
|
exc(1,1,2), &
|
||||||
|
exc(1,2,1), &
|
||||||
|
exc(1,2,2) ,mo_integrals_map)
|
||||||
|
else if (exc(0,1,1) == 2) then
|
||||||
|
! Double alpha
|
||||||
|
hij = phase*(get_mo_bielec_integral( &
|
||||||
|
exc(1,1,1), &
|
||||||
|
exc(2,1,1), &
|
||||||
|
exc(1,2,1), &
|
||||||
|
exc(2,2,1) ,mo_integrals_map) - &
|
||||||
|
get_mo_bielec_integral( &
|
||||||
|
exc(1,1,1), &
|
||||||
|
exc(2,1,1), &
|
||||||
|
exc(2,2,1), &
|
||||||
|
exc(1,2,1) ,mo_integrals_map) )
|
||||||
|
else if (exc(0,1,2) == 2) then
|
||||||
|
! Double beta
|
||||||
|
hij = phase*(get_mo_bielec_integral( &
|
||||||
|
exc(1,1,2), &
|
||||||
|
exc(2,1,2), &
|
||||||
|
exc(1,2,2), &
|
||||||
|
exc(2,2,2) ,mo_integrals_map) - &
|
||||||
|
get_mo_bielec_integral( &
|
||||||
|
exc(1,1,2), &
|
||||||
|
exc(2,1,2), &
|
||||||
|
exc(2,2,2), &
|
||||||
|
exc(1,2,2) ,mo_integrals_map) )
|
||||||
|
endif
|
||||||
|
case (1)
|
||||||
|
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
|
||||||
|
call bitstring_to_list(key_i(1,1), occ(1,1), n_occ_alpha, Nint)
|
||||||
|
call bitstring_to_list(key_i(1,2), occ(1,2), n_occ_beta, Nint)
|
||||||
|
has_mipi = .False.
|
||||||
|
if (exc(0,1,1) == 1) then
|
||||||
|
! Mono alpha
|
||||||
|
m = exc(1,1,1)
|
||||||
|
p = exc(1,2,1)
|
||||||
|
do k = 1, elec_alpha_num
|
||||||
|
i = occ(k,1)
|
||||||
|
if (.not.has_mipi(i)) then
|
||||||
|
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
|
||||||
|
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
|
||||||
|
has_mipi(i) = .True.
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
do k = 1, elec_beta_num
|
||||||
|
i = occ(k,2)
|
||||||
|
if (.not.has_mipi(i)) then
|
||||||
|
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
|
||||||
|
has_mipi(i) = .True.
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do k = 1, elec_alpha_num
|
||||||
|
hdouble = hdouble + mipi(occ(k,1)) - miip(occ(k,1))
|
||||||
|
enddo
|
||||||
|
do k = 1, elec_beta_num
|
||||||
|
hdouble = hdouble + mipi(occ(k,2))
|
||||||
|
enddo
|
||||||
|
|
||||||
|
else
|
||||||
|
! Mono beta
|
||||||
|
m = exc(1,1,2)
|
||||||
|
p = exc(1,2,2)
|
||||||
|
do k = 1, elec_beta_num
|
||||||
|
i = occ(k,2)
|
||||||
|
if (.not.has_mipi(i)) then
|
||||||
|
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
|
||||||
|
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
|
||||||
|
has_mipi(i) = .True.
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
do k = 1, elec_alpha_num
|
||||||
|
i = occ(k,1)
|
||||||
|
if (.not.has_mipi(i)) then
|
||||||
|
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
|
||||||
|
has_mipi(i) = .True.
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do k = 1, elec_alpha_num
|
||||||
|
hdouble = hdouble + mipi(occ(k,1))
|
||||||
|
enddo
|
||||||
|
do k = 1, elec_beta_num
|
||||||
|
hdouble = hdouble + mipi(occ(k,2)) - miip(occ(k,2))
|
||||||
|
enddo
|
||||||
|
|
||||||
|
endif
|
||||||
|
hmono = mo_mono_elec_integral(m,p)
|
||||||
|
hij = phase*(hdouble + hmono)
|
||||||
|
|
||||||
|
case (0)
|
||||||
|
hij = diag_H_mat_elem(key_i,Nint)
|
||||||
|
end select
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
|
subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
@ -523,6 +663,52 @@ subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
|
|||||||
enddo
|
enddo
|
||||||
end
|
end
|
||||||
|
|
||||||
|
subroutine i_H_psi_sec_ord(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx_interaction,interactions)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate
|
||||||
|
integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
|
||||||
|
integer(bit_kind), intent(in) :: key(Nint,2)
|
||||||
|
double precision, intent(in) :: coef(Ndet_max,Nstate)
|
||||||
|
double precision, intent(out) :: i_H_psi_array(Nstate)
|
||||||
|
double precision, intent(out) :: interactions(Ndet)
|
||||||
|
integer,intent(out) :: idx_interaction(0:Ndet)
|
||||||
|
|
||||||
|
integer :: i, ii,j
|
||||||
|
double precision :: phase
|
||||||
|
integer :: exc(0:2,2,2)
|
||||||
|
double precision :: hij
|
||||||
|
integer :: idx(0:Ndet),n_interact
|
||||||
|
BEGIN_DOC
|
||||||
|
! <key|H|psi> for the various Nstates
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
ASSERT (Nint > 0)
|
||||||
|
ASSERT (N_int == Nint)
|
||||||
|
ASSERT (Nstate > 0)
|
||||||
|
ASSERT (Ndet > 0)
|
||||||
|
ASSERT (Ndet_max >= Ndet)
|
||||||
|
i_H_psi_array = 0.d0
|
||||||
|
call filter_connected_i_H_psi0(keys,key,Nint,Ndet,idx)
|
||||||
|
n_interact = 0
|
||||||
|
do ii=1,idx(0)
|
||||||
|
i = idx(ii)
|
||||||
|
!DEC$ FORCEINLINE
|
||||||
|
call i_H_j(keys(1,1,i),key,Nint,hij)
|
||||||
|
if(dabs(hij).ge.1.d-8)then
|
||||||
|
if(i.ne.1)then
|
||||||
|
n_interact += 1
|
||||||
|
interactions(n_interact) = hij
|
||||||
|
idx_interaction(n_interact) = i
|
||||||
|
endif
|
||||||
|
endif
|
||||||
|
do j = 1, Nstate
|
||||||
|
i_H_psi_array(j) = i_H_psi_array(j) + coef(i,j)*hij
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
idx_interaction(0) = n_interact
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
subroutine i_H_psi_SC2(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx_repeat)
|
subroutine i_H_psi_SC2(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx_repeat)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
|
@ -10,5 +10,32 @@ s = H_apply("FCI_PT2")
|
|||||||
s.set_perturbation("epstein_nesbet_2x2")
|
s.set_perturbation("epstein_nesbet_2x2")
|
||||||
print s
|
print s
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
s = H_apply("FCI_mono")
|
||||||
|
s.set_selection_pt2("epstein_nesbet_2x2")
|
||||||
|
s.unset_double_excitations()
|
||||||
|
print s
|
||||||
|
|
||||||
|
|
||||||
|
s = H_apply("select_mono_delta_rho")
|
||||||
|
s.unset_double_excitations()
|
||||||
|
s.set_selection_pt2("delta_rho_one_point")
|
||||||
|
print s
|
||||||
|
|
||||||
|
s = H_apply("select_mono_di_delta_rho")
|
||||||
|
s.set_selection_pt2("delta_rho_one_point")
|
||||||
|
print s
|
||||||
|
|
||||||
|
s = H_apply("pt2_mono_delta_rho")
|
||||||
|
s.unset_double_excitations()
|
||||||
|
s.set_perturbation("delta_rho_one_point")
|
||||||
|
print s
|
||||||
|
|
||||||
|
s = H_apply("pt2_mono_di_delta_rho")
|
||||||
|
s.set_perturbation("delta_rho_one_point")
|
||||||
|
print s
|
||||||
|
|
||||||
|
|
||||||
END_SHELL
|
END_SHELL
|
||||||
|
|
||||||
|
@ -1,2 +1,2 @@
|
|||||||
AOs BiInts Bitmask Dets Electrons Ezfio_files Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Selectors_full Utils
|
AOs BiInts Bitmask Dets Electrons Ezfio_files Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils
|
||||||
|
|
||||||
|
@ -1,5 +1,6 @@
|
|||||||
full_ci
|
full_ci
|
||||||
n_det_max_fci integer
|
n_det_max_fci integer
|
||||||
|
n_det_max_fci_property integer
|
||||||
pt2_max double precision
|
pt2_max double precision
|
||||||
do_pt2_end logical
|
do_pt2_end logical
|
||||||
energy double precision
|
energy double precision
|
||||||
|
@ -27,8 +27,19 @@ program full_ci
|
|||||||
print *, 'E+PT2 = ', CI_energy+pt2
|
print *, 'E+PT2 = ', CI_energy+pt2
|
||||||
print *, '-----'
|
print *, '-----'
|
||||||
endif
|
endif
|
||||||
|
double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states)
|
||||||
|
if(read_wf)then
|
||||||
|
call i_H_psi(psi_det(1,1,N_det),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,i_H_psi_array)
|
||||||
|
h = diag_H_mat_elem(psi_det(1,1,N_det),N_int)
|
||||||
|
selection_criterion = dabs(psi_coef(N_det,1) * (i_H_psi_array(1) - h * psi_coef(N_det,1))) * 0.1d0
|
||||||
|
soft_touch selection_criterion
|
||||||
|
endif
|
||||||
|
|
||||||
|
|
||||||
|
integer :: n_det_before
|
||||||
|
print*,'Beginning the selection ...'
|
||||||
do while (N_det < n_det_max_fci.and.maxval(abs(pt2(1:N_st))) > pt2_max)
|
do while (N_det < n_det_max_fci.and.maxval(abs(pt2(1:N_st))) > pt2_max)
|
||||||
|
n_det_before = N_det
|
||||||
call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
|
call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
|
||||||
|
|
||||||
PROVIDE psi_coef
|
PROVIDE psi_coef
|
||||||
@ -43,6 +54,9 @@ program full_ci
|
|||||||
endif
|
endif
|
||||||
call diagonalize_CI
|
call diagonalize_CI
|
||||||
call save_wavefunction
|
call save_wavefunction
|
||||||
|
if(n_det_before == N_det)then
|
||||||
|
selection_criterion = selection_criterion * 0.5d0
|
||||||
|
endif
|
||||||
print *, 'N_det = ', N_det
|
print *, 'N_det = ', N_det
|
||||||
print *, 'N_states = ', N_states
|
print *, 'N_states = ', N_states
|
||||||
print *, 'PT2 = ', pt2
|
print *, 'PT2 = ', pt2
|
||||||
@ -55,16 +69,15 @@ program full_ci
|
|||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
N_det = min(n_det_max_fci,N_det)
|
N_det = min(n_det_max_fci,N_det)
|
||||||
if(do_pt2_end)then
|
|
||||||
threshold_selectors = 1.d0
|
|
||||||
threshold_generators = 0.999d0
|
|
||||||
touch N_det psi_det psi_coef
|
touch N_det psi_det psi_coef
|
||||||
call diagonalize_CI
|
call diagonalize_CI
|
||||||
|
if(do_pt2_end)then
|
||||||
|
print*,'Last iteration only to compute the PT2'
|
||||||
|
threshold_selectors = 1.d0
|
||||||
|
threshold_generators = 0.999d0
|
||||||
call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st)
|
call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st)
|
||||||
|
|
||||||
print *, 'Final step'
|
print *, 'Final step'
|
||||||
!! call remove_small_contributions
|
|
||||||
!! call diagonalize_CI
|
|
||||||
print *, 'N_det = ', N_det
|
print *, 'N_det = ', N_det
|
||||||
print *, 'N_states = ', N_states
|
print *, 'N_states = ', N_states
|
||||||
print *, 'PT2 = ', pt2
|
print *, 'PT2 = ', pt2
|
||||||
@ -73,5 +86,6 @@ program full_ci
|
|||||||
print *, '-----'
|
print *, '-----'
|
||||||
call ezfio_set_full_ci_energy_pt2(CI_energy+pt2)
|
call ezfio_set_full_ci_energy_pt2(CI_energy+pt2)
|
||||||
endif
|
endif
|
||||||
|
call save_wavefunction
|
||||||
deallocate(pt2,norm_pert)
|
deallocate(pt2,norm_pert)
|
||||||
end
|
end
|
||||||
|
@ -9,6 +9,14 @@ T.set_ezfio_name( "N_det_max_fci" )
|
|||||||
T.set_output ( "output_full_ci" )
|
T.set_output ( "output_full_ci" )
|
||||||
print T
|
print T
|
||||||
|
|
||||||
|
T.set_type ( "integer" )
|
||||||
|
T.set_name ( "N_det_max_fci_property" )
|
||||||
|
T.set_doc ( "Max number of determinants in the wave function when you select for a given property" )
|
||||||
|
T.set_ezfio_dir ( "full_ci" )
|
||||||
|
T.set_ezfio_name( "N_det_max_fci_property" )
|
||||||
|
T.set_output ( "output_full_ci" )
|
||||||
|
print T
|
||||||
|
|
||||||
T.set_type ( "logical" )
|
T.set_type ( "logical" )
|
||||||
T.set_name ( "do_pt2_end" )
|
T.set_name ( "do_pt2_end" )
|
||||||
T.set_doc ( "If true, compute the PT2 at the end of the selection" )
|
T.set_doc ( "If true, compute the PT2 at the end of the selection" )
|
||||||
|
@ -50,6 +50,21 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
|
|||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [integer, degree_max_generators]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Max degree of excitation (respect to HF) of the generators
|
||||||
|
END_DOC
|
||||||
|
integer :: i,degree
|
||||||
|
degree_max_generators = 0
|
||||||
|
do i = 1, N_det_generators
|
||||||
|
call get_excitation_degree(HF_bitmask,psi_generators(1,1,i),degree,N_int)
|
||||||
|
if(degree .gt. degree_max_generators)then
|
||||||
|
degree_max_generators = degree
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer, size_select_max]
|
BEGIN_PROVIDER [ integer, size_select_max]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
|
8
src/Generators_restart/Makefile
Normal file
8
src/Generators_restart/Makefile
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
default: all
|
||||||
|
|
||||||
|
# Define here all new external source files and objects.Don't forget to prefix the
|
||||||
|
# object files with IRPF90_temp/
|
||||||
|
SRC=
|
||||||
|
OBJ=
|
||||||
|
|
||||||
|
include $(QPACKAGE_ROOT)/src/Makefile.common
|
1
src/Generators_restart/NEEDED_MODULES
Normal file
1
src/Generators_restart/NEEDED_MODULES
Normal file
@ -0,0 +1 @@
|
|||||||
|
AOs BiInts Bitmask Dets Electrons Ezfio_files MonoInts MOs Nuclei Output Utils
|
4
src/Generators_restart/README.rst
Normal file
4
src/Generators_restart/README.rst
Normal file
@ -0,0 +1,4 @@
|
|||||||
|
=========================
|
||||||
|
Generators_restart Module
|
||||||
|
=========================
|
||||||
|
|
59
src/Generators_restart/generators.irp.f
Normal file
59
src/Generators_restart/generators.irp.f
Normal file
@ -0,0 +1,59 @@
|
|||||||
|
use bitmasks
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer, N_det_generators ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Read the wave function
|
||||||
|
END_DOC
|
||||||
|
integer :: i
|
||||||
|
integer, save :: ifirst = 0
|
||||||
|
double precision :: norm
|
||||||
|
read_wf = .True.
|
||||||
|
if(ifirst == 0)then
|
||||||
|
N_det_generators = N_det
|
||||||
|
ifirst = 1
|
||||||
|
endif
|
||||||
|
call write_int(output_dets,N_det_generators,'Number of generators')
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,N_det_generators) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, psi_generators_coef, (N_det_generators,N_states)
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! read wf
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
integer :: i, k
|
||||||
|
integer, save :: ifirst = 0
|
||||||
|
if(ifirst == 0)then
|
||||||
|
do i=1,N_det_generators
|
||||||
|
do k=1,N_int
|
||||||
|
psi_generators(k,1,i) = psi_det(k,1,i)
|
||||||
|
psi_generators(k,2,i) = psi_det(k,2,i)
|
||||||
|
enddo
|
||||||
|
do k = 1, N_states
|
||||||
|
psi_generators_coef(i,k) = psi_coef(i,k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
ifirst = 1
|
||||||
|
endif
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer, size_select_max]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Size of the select_max array
|
||||||
|
END_DOC
|
||||||
|
size_select_max = 10000
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, select_max, (size_select_max) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Memo to skip useless selectors
|
||||||
|
END_DOC
|
||||||
|
select_max = huge(1.d0)
|
||||||
|
END_PROVIDER
|
||||||
|
|
@ -139,3 +139,44 @@ subroutine mo_as_eigvectors_of_mo_matrix_sort_by_observable(matrix,observable,n,
|
|||||||
mo_label = label
|
mo_label = label
|
||||||
SOFT_TOUCH mo_coef mo_label
|
SOFT_TOUCH mo_coef mo_label
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
subroutine mo_sort_by_observable(observable,label)
|
||||||
|
implicit none
|
||||||
|
character*(64), intent(in) :: label
|
||||||
|
double precision, intent(in) :: observable(mo_tot_num)
|
||||||
|
|
||||||
|
double precision, allocatable :: mo_coef_new(:,:),value(:)
|
||||||
|
integer,allocatable :: iorder(:)
|
||||||
|
|
||||||
|
allocate(mo_coef_new(ao_num_align,mo_tot_num),value(mo_tot_num),iorder(mo_tot_num))
|
||||||
|
print*,'allocate !'
|
||||||
|
mo_coef_new = mo_coef
|
||||||
|
|
||||||
|
|
||||||
|
do i = 1, mo_tot_num
|
||||||
|
iorder(i) = i
|
||||||
|
value(i) = observable(i)
|
||||||
|
enddo
|
||||||
|
integer :: i,j,k,index
|
||||||
|
print*,'sort ....'
|
||||||
|
call dsort(value,iorder,mo_tot_num)
|
||||||
|
do i = 1, mo_tot_num
|
||||||
|
index = iorder(i)
|
||||||
|
do j = 1, mo_tot_num
|
||||||
|
mo_coef(j,i) = mo_coef_new(j,index)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
write (output_mos,'(A)'), 'MOs are now **'//trim(label)//'**'
|
||||||
|
write (output_mos,'(A)'), ''
|
||||||
|
|
||||||
|
|
||||||
|
deallocate(mo_coef_new,value)
|
||||||
|
! call write_time(output_mos)
|
||||||
|
|
||||||
|
mo_label = label
|
||||||
|
SOFT_TOUCH mo_coef mo_label
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
@ -1,2 +1,2 @@
|
|||||||
AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Selectors_full SingleRefMethod Utils
|
AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils
|
||||||
|
|
||||||
|
@ -91,7 +91,11 @@ subroutine write_Ao_basis(i_unit_output)
|
|||||||
! write(i_unit_output,*),j,i_shell,i_ao!trim(character_shell)
|
! write(i_unit_output,*),j,i_shell,i_ao!trim(character_shell)
|
||||||
do k = 1, ao_prim_num(i_ao)
|
do k = 1, ao_prim_num(i_ao)
|
||||||
i_prim +=1
|
i_prim +=1
|
||||||
|
if(i_prim.lt.100)then
|
||||||
write(i_unit_output,'(4X,I3,3X,A1,6X,I2,6X,F16.7,2X,F16.12)')i_shell,character_shell,i_prim,ao_expo_unsorted(i_ao,k),ao_coef_unnormalized(i_ao,k)
|
write(i_unit_output,'(4X,I3,3X,A1,6X,I2,6X,F16.7,2X,F16.12)')i_shell,character_shell,i_prim,ao_expo_unsorted(i_ao,k),ao_coef_unnormalized(i_ao,k)
|
||||||
|
else
|
||||||
|
write(i_unit_output,'(4X,I3,3X,A1,5X,I3,6X,F16.7,2X,F16.12)')i_shell,character_shell,i_prim,ao_expo_unsorted(i_ao,k),ao_coef_unnormalized(i_ao,k)
|
||||||
|
endif
|
||||||
enddo
|
enddo
|
||||||
write(i_unit_output,*)''
|
write(i_unit_output,*)''
|
||||||
enddo
|
enddo
|
||||||
|
@ -64,6 +64,73 @@
|
|||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral_per_atom, (ao_num_align,ao_num,nucl_num)]
|
||||||
|
BEGIN_DOC
|
||||||
|
! ao_nucl_elec_integral_per_atom(i,j,k) = -<AO(i)|1/|r-Rk|AO(j)>
|
||||||
|
! where Rk is the geometry of the kth atom
|
||||||
|
END_DOC
|
||||||
|
implicit none
|
||||||
|
double precision :: alpha, beta, gama, delta
|
||||||
|
integer :: i_c,num_A,num_B
|
||||||
|
double precision :: A_center(3),B_center(3),C_center(3)
|
||||||
|
integer :: power_A(3),power_B(3)
|
||||||
|
integer :: i,j,k,l,n_pt_in,m
|
||||||
|
double precision ::overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
|
||||||
|
integer :: nucl_numC
|
||||||
|
! Important for OpenMP
|
||||||
|
|
||||||
|
ao_nucl_elec_integral_per_atom = 0.d0
|
||||||
|
|
||||||
|
|
||||||
|
do k = 1, nucl_num
|
||||||
|
C_center(1) = nucl_coord(k,1)
|
||||||
|
C_center(2) = nucl_coord(k,2)
|
||||||
|
C_center(3) = nucl_coord(k,3)
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (i,j,l,m,alpha,beta,A_center,B_center,power_A,power_B, &
|
||||||
|
!$OMP num_A,num_B,c,n_pt_in) &
|
||||||
|
!$OMP SHARED (k,ao_num,ao_prim_num,ao_expo_transp,ao_power,ao_nucl,nucl_coord,ao_coef_transp, &
|
||||||
|
!$OMP n_pt_max_integrals,ao_nucl_elec_integral_per_atom,nucl_num,C_center)
|
||||||
|
n_pt_in = n_pt_max_integrals
|
||||||
|
!$OMP DO SCHEDULE (guided)
|
||||||
|
|
||||||
|
double precision :: c
|
||||||
|
do j = 1, ao_num
|
||||||
|
power_A(1)= ao_power(j,1)
|
||||||
|
power_A(2)= ao_power(j,2)
|
||||||
|
power_A(3)= ao_power(j,3)
|
||||||
|
num_A = ao_nucl(j)
|
||||||
|
A_center(1) = nucl_coord(num_A,1)
|
||||||
|
A_center(2) = nucl_coord(num_A,2)
|
||||||
|
A_center(3) = nucl_coord(num_A,3)
|
||||||
|
do i = 1, ao_num
|
||||||
|
power_B(1)= ao_power(i,1)
|
||||||
|
power_B(2)= ao_power(i,2)
|
||||||
|
power_B(3)= ao_power(i,3)
|
||||||
|
num_B = ao_nucl(i)
|
||||||
|
B_center(1) = nucl_coord(num_B,1)
|
||||||
|
B_center(2) = nucl_coord(num_B,2)
|
||||||
|
B_center(3) = nucl_coord(num_B,3)
|
||||||
|
c = 0.d0
|
||||||
|
do l=1,ao_prim_num(j)
|
||||||
|
alpha = ao_expo_transp(l,j)
|
||||||
|
do m=1,ao_prim_num(i)
|
||||||
|
beta = ao_expo_transp(m,i)
|
||||||
|
c = c + NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in) &
|
||||||
|
* ao_coef_transp(l,j)*ao_coef_transp(m,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
ao_nucl_elec_integral_per_atom(i,j,k) = -c
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
enddo
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
double precision function NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in)
|
double precision function NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in)
|
||||||
! function that calculate the folowing integral :
|
! function that calculate the folowing integral :
|
||||||
@ -290,7 +357,6 @@ recursive subroutine I_x1_pol_mult_mono_elec(a,c,R1x,R1xp,R2x,d,nd,n_pt_in)
|
|||||||
! print*,'nd_in = ',nd
|
! print*,'nd_in = ',nd
|
||||||
|
|
||||||
if( (a==0) .and. (c==0))then
|
if( (a==0) .and. (c==0))then
|
||||||
! print*,'coucou !'
|
|
||||||
nd = 0
|
nd = 0
|
||||||
d(0) = 1.d0
|
d(0) = 1.d0
|
||||||
return
|
return
|
||||||
|
@ -2,6 +2,9 @@ BEGIN_PROVIDER [double precision, mo_nucl_elec_integral, (mo_tot_num_align,mo_to
|
|||||||
implicit none
|
implicit none
|
||||||
integer :: i1,j1,i,j
|
integer :: i1,j1,i,j
|
||||||
double precision :: c_i1,c_j1
|
double precision :: c_i1,c_j1
|
||||||
|
BEGIN_DOC
|
||||||
|
! interaction nuclear electron on the MO basis
|
||||||
|
END_DOC
|
||||||
|
|
||||||
mo_nucl_elec_integral = 0.d0
|
mo_nucl_elec_integral = 0.d0
|
||||||
!$OMP PARALLEL DO DEFAULT(none) &
|
!$OMP PARALLEL DO DEFAULT(none) &
|
||||||
@ -11,9 +14,9 @@ BEGIN_PROVIDER [double precision, mo_nucl_elec_integral, (mo_tot_num_align,mo_to
|
|||||||
do i = 1, mo_tot_num
|
do i = 1, mo_tot_num
|
||||||
do j = 1, mo_tot_num
|
do j = 1, mo_tot_num
|
||||||
do i1 = 1,ao_num
|
do i1 = 1,ao_num
|
||||||
c_i1 = mo_coef(i1,i) ! <AO(i1)|MO(i)>
|
c_i1 = mo_coef(i1,i)
|
||||||
do j1 = 1,ao_num
|
do j1 = 1,ao_num
|
||||||
c_j1 = c_i1*mo_coef(j1,j) ! <AO(j1)|MO(j)>
|
c_j1 = c_i1*mo_coef(j1,j)
|
||||||
mo_nucl_elec_integral(j,i) = mo_nucl_elec_integral(j,i) + &
|
mo_nucl_elec_integral(j,i) = mo_nucl_elec_integral(j,i) + &
|
||||||
c_j1 * ao_nucl_elec_integral(j1,i1)
|
c_j1 * ao_nucl_elec_integral(j1,i1)
|
||||||
enddo
|
enddo
|
||||||
@ -23,3 +26,35 @@ BEGIN_PROVIDER [double precision, mo_nucl_elec_integral, (mo_tot_num_align,mo_to
|
|||||||
!$OMP END PARALLEL DO
|
!$OMP END PARALLEL DO
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [double precision, mo_nucl_elec_integral_per_atom, (mo_tot_num_align,mo_tot_num,nucl_num)]
|
||||||
|
implicit none
|
||||||
|
integer :: i1,j1,i,j,k
|
||||||
|
double precision :: c_i1,c_j1
|
||||||
|
BEGIN_DOC
|
||||||
|
! mo_nucl_elec_integral_per_atom(i,j,k) = -<MO(i)|1/|r-Rk|MO(j)>
|
||||||
|
! where Rk is the geometry of the kth atom
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
mo_nucl_elec_integral_per_atom = 0.d0
|
||||||
|
do k = 1, nucl_num
|
||||||
|
!$OMP PARALLEL DO DEFAULT(none) &
|
||||||
|
!$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
|
||||||
|
!$OMP SHARED(mo_tot_num,ao_num,mo_coef, &
|
||||||
|
!$OMP mo_nucl_elec_integral_per_atom, ao_nucl_elec_integral_per_atom,k)
|
||||||
|
do i = 1, mo_tot_num
|
||||||
|
do j = 1, mo_tot_num
|
||||||
|
do i1 = 1,ao_num
|
||||||
|
c_i1 = mo_coef(i1,i)
|
||||||
|
do j1 = 1,ao_num
|
||||||
|
c_j1 = c_i1*mo_coef(j1,j)
|
||||||
|
mo_nucl_elec_integral_per_atom(j,i,k) = mo_nucl_elec_integral_per_atom(j,i,k) + &
|
||||||
|
c_j1 * ao_nucl_elec_integral_per_atom(j1,i1,k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
@ -339,6 +339,12 @@ end
|
|||||||
dist = (A_center - B_center)*(A_center - B_center)
|
dist = (A_center - B_center)*(A_center - B_center)
|
||||||
P_center = (alpha * A_center + beta * B_center) * p_inv
|
P_center = (alpha * A_center + beta * B_center) * p_inv
|
||||||
factor = dexp(-rho * dist)
|
factor = dexp(-rho * dist)
|
||||||
|
if(power_B == 0 .and. power_A ==0)then
|
||||||
|
double precision :: F_integral
|
||||||
|
overlap_x = P_center * F_integral(0,p) * factor
|
||||||
|
dx = 0.d0
|
||||||
|
return
|
||||||
|
endif
|
||||||
double precision :: pouet_timy
|
double precision :: pouet_timy
|
||||||
|
|
||||||
pouet_timy = dsqrt(lower_exp_val/p)
|
pouet_timy = dsqrt(lower_exp_val/p)
|
||||||
|
@ -1 +1 @@
|
|||||||
AOs BiInts Bitmask Dets Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full Utils Molden FCIdump Generators_CAS CAS_SD_selected DDCI_selected
|
AOs BiInts Bitmask Dets Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full Utils Molden FCIdump Generators_CAS CAS_SD_selected
|
||||||
|
@ -168,6 +168,22 @@ END_PROVIDER
|
|||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, positive_charge_barycentre,(3)]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Centroid of the positive charges
|
||||||
|
END_DOC
|
||||||
|
integer :: l
|
||||||
|
positive_charge_barycentre(1) = 0.d0
|
||||||
|
positive_charge_barycentre(2) = 0.d0
|
||||||
|
positive_charge_barycentre(3) = 0.d0
|
||||||
|
do l = 1, nucl_num
|
||||||
|
positive_charge_barycentre(1) += nucl_charge(l) * nucl_coord(l,1)
|
||||||
|
positive_charge_barycentre(2) += nucl_charge(l) * nucl_coord(l,2)
|
||||||
|
positive_charge_barycentre(3) += nucl_charge(l) * nucl_coord(l,3)
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
|
BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
|
@ -1,2 +1,2 @@
|
|||||||
AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Utils
|
AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Properties Utils
|
||||||
|
|
||||||
|
72
src/Perturbation/delta_rho_perturbation.irp.f
Normal file
72
src/Perturbation/delta_rho_perturbation.irp.f
Normal file
@ -0,0 +1,72 @@
|
|||||||
|
subroutine pt2_delta_rho_one_point(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_st)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: Nint,ndet,n_st
|
||||||
|
integer(bit_kind), intent(in) :: det_pert(Nint,2)
|
||||||
|
double precision , intent(out) :: c_pert(n_st),e_2_pert(n_st),H_pert_diag(N_st)
|
||||||
|
double precision :: i_O1_psi_array(N_st)
|
||||||
|
double precision :: i_H_psi_array(N_st)
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
! compute the perturbatibe contribution to the Integrated Spin density at z = z_one point of one determinant
|
||||||
|
!
|
||||||
|
! for the various n_st states, at various level of theory.
|
||||||
|
!
|
||||||
|
! c_pert(i) = <psi(i)|H|det_pert>/(<psi(i)|H|psi(i)> - <det_pert|H|det_pert>)
|
||||||
|
!
|
||||||
|
! e_2_pert(i) = c_pert(i) * <det_pert|O|psi(i)>
|
||||||
|
!
|
||||||
|
! H_pert_diag(i) = c_pert(i)^2 * <det_pert|O|det_pert>
|
||||||
|
!
|
||||||
|
! To get the contribution of the first order :
|
||||||
|
!
|
||||||
|
! <O_1> = sum(over i) e_2_pert(i)
|
||||||
|
!
|
||||||
|
! To get the contribution of the diagonal elements of the second order :
|
||||||
|
!
|
||||||
|
! [ <O_0> + <O_1> + sum(over i) H_pert_diag(i) ] / [1. + sum(over i) c_pert(i) **2]
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
integer :: i,j
|
||||||
|
double precision :: diag_H_mat_elem,diag_o1_mat_elem_alpha_beta
|
||||||
|
integer :: exc(0:2,2,2)
|
||||||
|
integer :: degree
|
||||||
|
double precision :: phase,delta_e,h,oii,diag_o1_mat_elem
|
||||||
|
integer :: h1,h2,p1,p2,s1,s2
|
||||||
|
ASSERT (Nint == N_int)
|
||||||
|
ASSERT (Nint > 0)
|
||||||
|
|
||||||
|
! call get_excitation_degree(HF_bitmask,det_pert,degree,N_int)
|
||||||
|
! if(degree.gt.degree_max_generators+1)then
|
||||||
|
! H_pert_diag = 0.d0
|
||||||
|
! e_2_pert = 0.d0
|
||||||
|
! c_pert = 0.d0
|
||||||
|
! return
|
||||||
|
! endif
|
||||||
|
call i_O1_psi_alpha_beta(mo_integrated_delta_rho_one_point,det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_O1_psi_array)
|
||||||
|
|
||||||
|
call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
|
||||||
|
|
||||||
|
h = diag_H_mat_elem(det_pert,Nint)
|
||||||
|
oii = diag_O1_mat_elem_alpha_beta(mo_integrated_delta_rho_one_point,det_pert,N_int)
|
||||||
|
|
||||||
|
|
||||||
|
do i =1,N_st
|
||||||
|
if(CI_electronic_energy(i)>h.and.CI_electronic_energy(i).ne.0.d0)then
|
||||||
|
c_pert(i) = -1.d0
|
||||||
|
e_2_pert(i) = selection_criterion*selection_criterion_factor*2.d0
|
||||||
|
else if (dabs(CI_electronic_energy(i) - h) > 1.d-6) then
|
||||||
|
c_pert(i) = i_H_psi_array(i) / (CI_electronic_energy(i) - h)
|
||||||
|
e_2_pert(i) = c_pert(i) * (i_O1_psi_array(i)+i_O1_psi_array(i) ) + c_pert(i) * c_pert(i) * oii
|
||||||
|
H_pert_diag(i) = c_pert(i) * (i_O1_psi_array(i)+i_O1_psi_array(i) )
|
||||||
|
else
|
||||||
|
c_pert(i) = -1.d0
|
||||||
|
e_2_pert(i) = -dabs(i_H_psi_array(i))
|
||||||
|
H_pert_diag(i) = c_pert(i) * i_O1_psi_array(i)
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
|
||||||
|
|
||||||
|
end
|
||||||
|
|
69
src/Perturbation/dipole_moment.irp.f
Normal file
69
src/Perturbation/dipole_moment.irp.f
Normal file
@ -0,0 +1,69 @@
|
|||||||
|
subroutine pt2_dipole_moment_z(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_st)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: Nint,ndet,n_st
|
||||||
|
integer(bit_kind), intent(in) :: det_pert(Nint,2)
|
||||||
|
double precision , intent(out) :: c_pert(n_st),e_2_pert(n_st),H_pert_diag(N_st)
|
||||||
|
double precision :: i_O1_psi_array(N_st)
|
||||||
|
double precision :: i_H_psi_array(N_st)
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
! compute the perturbatibe contribution to the dipole moment of one determinant
|
||||||
|
!
|
||||||
|
! for the various n_st states, at various level of theory.
|
||||||
|
!
|
||||||
|
! c_pert(i) = <psi(i)|H|det_pert>/(<psi(i)|H|psi(i)> - <det_pert|H|det_pert>)
|
||||||
|
!
|
||||||
|
! e_2_pert(i) = c_pert(i) * <det_pert|Z|psi(i)>
|
||||||
|
!
|
||||||
|
! H_pert_diag(i) = c_pert(i)^2 * <det_pert|Z|det_pert>
|
||||||
|
!
|
||||||
|
! To get the contribution of the first order :
|
||||||
|
!
|
||||||
|
! <Z_1> = sum(over i) e_2_pert(i)
|
||||||
|
!
|
||||||
|
! To get the contribution of the diagonal elements of the second order :
|
||||||
|
!
|
||||||
|
! [ <Z_0> + <Z_1> + sum(over i) H_pert_diag(i) ] / [1. + sum(over i) c_pert(i) **2]
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
integer :: i,j
|
||||||
|
double precision :: diag_H_mat_elem
|
||||||
|
integer :: exc(0:2,2,2)
|
||||||
|
integer :: degree
|
||||||
|
double precision :: phase,delta_e,h,oii,diag_o1_mat_elem
|
||||||
|
integer :: h1,h2,p1,p2,s1,s2
|
||||||
|
ASSERT (Nint == N_int)
|
||||||
|
ASSERT (Nint > 0)
|
||||||
|
|
||||||
|
! call get_excitation_degree(HF_bitmask,det_pert,degree,N_int)
|
||||||
|
! if(degree.gt.degree_max_generators+1)then
|
||||||
|
! H_pert_diag = 0.d0
|
||||||
|
! e_2_pert = 0.d0
|
||||||
|
! c_pert = 0.d0
|
||||||
|
! return
|
||||||
|
! endif
|
||||||
|
|
||||||
|
call i_O1_psi(mo_dipole_z,det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_O1_psi_array)
|
||||||
|
call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
|
||||||
|
h = diag_H_mat_elem(det_pert,Nint)
|
||||||
|
oii = diag_O1_mat_elem(mo_dipole_z,det_pert,N_int)
|
||||||
|
|
||||||
|
|
||||||
|
do i =1,N_st
|
||||||
|
if(CI_electronic_energy(i)>h.and.CI_electronic_energy(i).ne.0.d0)then
|
||||||
|
c_pert(i) = -1.d0
|
||||||
|
e_2_pert(i) = selection_criterion*selection_criterion_factor*2.d0
|
||||||
|
else if (dabs(CI_electronic_energy(i) - h) > 1.d-6) then
|
||||||
|
c_pert(i) = i_H_psi_array(i) / (CI_electronic_energy(i) - h)
|
||||||
|
e_2_pert(i) = c_pert(i) * (i_O1_psi_array(i)+i_O1_psi_array(i) )
|
||||||
|
H_pert_diag(i) = e_2_pert(i) + c_pert(i) * c_pert(i) * oii
|
||||||
|
else
|
||||||
|
c_pert(i) = -1.d0
|
||||||
|
e_2_pert(i) = -dabs(i_H_psi_array(i))
|
||||||
|
H_pert_diag(i) = c_pert(i) * i_O1_psi_array(i)
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
end
|
||||||
|
|
4
src/Perturbation/exc_max.irp.f
Normal file
4
src/Perturbation/exc_max.irp.f
Normal file
@ -0,0 +1,4 @@
|
|||||||
|
BEGIN_PROVIDER [integer, max_exc_pert]
|
||||||
|
implicit none
|
||||||
|
max_exc_pert = 0
|
||||||
|
END_PROVIDER
|
49
src/Perturbation/pert_single.irp.f
Normal file
49
src/Perturbation/pert_single.irp.f
Normal file
@ -0,0 +1,49 @@
|
|||||||
|
subroutine pt2_h_core(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: Nint,ndet,N_st
|
||||||
|
integer(bit_kind), intent(in) :: det_pert(Nint,2)
|
||||||
|
double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag(N_st)
|
||||||
|
double precision :: i_H_psi_array(N_st)
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
! compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||||
|
!
|
||||||
|
! for the various N_st states.
|
||||||
|
!
|
||||||
|
! c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> )
|
||||||
|
!
|
||||||
|
! e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
integer :: i,j
|
||||||
|
double precision :: diag_H_mat_elem, h
|
||||||
|
|
||||||
|
ASSERT (Nint == N_int)
|
||||||
|
ASSERT (Nint > 0)
|
||||||
|
|
||||||
|
integer :: exc(0:2,2,2)
|
||||||
|
integer :: degree
|
||||||
|
double precision :: phase
|
||||||
|
call get_excitation(ref_bitmask,det_pert,exc,degree,phase,N_int)
|
||||||
|
h = diag_H_mat_elem(det_pert,N_int)
|
||||||
|
print*,'delta E = ',h-ref_bitmask_energy
|
||||||
|
if(h<ref_bitmask_energy)then
|
||||||
|
c_pert = 0.d0
|
||||||
|
e_2_pert = 0.d0
|
||||||
|
H_pert_diag = 0.d0
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
if(degree>1)then
|
||||||
|
c_pert = 0.d0
|
||||||
|
e_2_pert = 0.d0
|
||||||
|
H_pert_diag = 0.d0
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
integer :: h1,p1,h2,p2,s1,s2
|
||||||
|
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||||
|
c_pert = phase * mo_mono_elec_integral(h1,p1)
|
||||||
|
e_2_pert = -dabs(mo_mono_elec_integral(h1,p1)+1.d0)
|
||||||
|
|
||||||
|
end
|
@ -35,6 +35,58 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
|
|||||||
cycle
|
cycle
|
||||||
endif
|
endif
|
||||||
|
|
||||||
|
integer :: degree
|
||||||
|
call get_excitation_degree(HF_bitmask,buffer(1,1,i),degree,N_int)
|
||||||
|
call pt2_$PERT(buffer(1,1,i), &
|
||||||
|
c_pert,e_2_pert,H_pert_diag,Nint,N_det_selectors,n_st)
|
||||||
|
|
||||||
|
do k = 1,N_st
|
||||||
|
e_2_pert_buffer(k,i) = e_2_pert(k)
|
||||||
|
coef_pert_buffer(k,i) = c_pert(k)
|
||||||
|
sum_norm_pert(k) += c_pert(k) * c_pert(k)
|
||||||
|
sum_e_2_pert(k) += e_2_pert(k)
|
||||||
|
sum_H_pert_diag(k) += H_pert_diag(k)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
enddo
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint)
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Applly pertubration ``$PERT`` to the buffer of determinants generated in the H_apply
|
||||||
|
! routine.
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
integer, intent(in) :: Nint, N_st, buffer_size, i_generator
|
||||||
|
integer(bit_kind), intent(in) :: buffer(Nint,2,buffer_size)
|
||||||
|
double precision, intent(inout) :: sum_norm_pert(N_st),sum_e_2_pert(N_st)
|
||||||
|
double precision, intent(inout) :: coef_pert_buffer(N_st,buffer_size),e_2_pert_buffer(N_st,buffer_size),sum_H_pert_diag(N_st)
|
||||||
|
double precision :: c_pert(N_st), e_2_pert(N_st), H_pert_diag(N_st)
|
||||||
|
integer :: i,k, c_ref
|
||||||
|
integer, external :: connected_to_ref_by_mono
|
||||||
|
logical, external :: is_in_wavefunction
|
||||||
|
|
||||||
|
ASSERT (Nint > 0)
|
||||||
|
ASSERT (Nint == N_int)
|
||||||
|
ASSERT (buffer_size >= 0)
|
||||||
|
ASSERT (minval(sum_norm_pert) >= 0.d0)
|
||||||
|
ASSERT (N_st > 0)
|
||||||
|
do i = 1,buffer_size
|
||||||
|
|
||||||
|
c_ref = connected_to_ref_by_mono(buffer(1,1,i),psi_generators,Nint,i_generator,N_det)
|
||||||
|
|
||||||
|
if (c_ref /= 0) then
|
||||||
|
cycle
|
||||||
|
endif
|
||||||
|
|
||||||
|
if (is_in_wavefunction(buffer(1,1,i),Nint,N_det)) then
|
||||||
|
cycle
|
||||||
|
endif
|
||||||
|
|
||||||
|
integer :: degree
|
||||||
call pt2_$PERT(buffer(1,1,i), &
|
call pt2_$PERT(buffer(1,1,i), &
|
||||||
c_pert,e_2_pert,H_pert_diag,Nint,N_det_selectors,n_st)
|
c_pert,e_2_pert,H_pert_diag,Nint,N_det_selectors,n_st)
|
||||||
|
|
||||||
|
@ -36,7 +36,7 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c
|
|||||||
|
|
||||||
is_selected = .False.
|
is_selected = .False.
|
||||||
do j=1,N_st
|
do j=1,N_st
|
||||||
s = -e_2_pert_buffer(j,i)
|
s = dabs(e_2_pert_buffer(j,i))
|
||||||
is_selected = s > selection_criterion*selection_criterion_factor .or. is_selected
|
is_selected = s > selection_criterion*selection_criterion_factor .or. is_selected
|
||||||
select_max_out = max(select_max_out,s)
|
select_max_out = max(select_max_out,s)
|
||||||
enddo
|
enddo
|
||||||
@ -78,7 +78,7 @@ end
|
|||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Threshold to select determinants. Set by selection routines.
|
! Threshold to select determinants. Set by selection routines.
|
||||||
END_DOC
|
END_DOC
|
||||||
selection_criterion = .1d0
|
selection_criterion = 0.1d0
|
||||||
selection_criterion_factor = 0.01d0
|
selection_criterion_factor = 0.01d0
|
||||||
selection_criterion_min = selection_criterion
|
selection_criterion_min = selection_criterion
|
||||||
|
|
||||||
|
@ -1 +0,0 @@
|
|||||||
AOs Electrons Ezfio_files MOs Nuclei Output Utils
|
|
@ -1,18 +0,0 @@
|
|||||||
double precision function mo_r(i,r)
|
|
||||||
implicit none
|
|
||||||
integer :: i
|
|
||||||
double precision :: r(3)
|
|
||||||
integer :: j
|
|
||||||
double precision :: x_center,y_center,z_center,r_center
|
|
||||||
mo_r = 0.d0
|
|
||||||
do j = 1, prim_num
|
|
||||||
if(dabs(prim_mo_coef(j,i)).lt.1.d-10)cycle
|
|
||||||
x_center = r(1) - nucl_coord(prim_nucl(j),1)
|
|
||||||
y_center = r(2) - nucl_coord(prim_nucl(j),2)
|
|
||||||
z_center = r(3) - nucl_coord(prim_nucl(j),3)
|
|
||||||
r_center = x_center*x_center + y_center*y_center + z_center*z_center
|
|
||||||
mo_r = mo_r + prim_mo_coef(j,i) * (x_center ** (prim_power(j,1)) * y_center ** (prim_power(j,2)) * z_center ** (prim_power(j,3)) &
|
|
||||||
* dexp(-prim_expo(j) * r_center))
|
|
||||||
enddo
|
|
||||||
|
|
||||||
end
|
|
@ -1,175 +0,0 @@
|
|||||||
BEGIN_PROVIDER [integer, prim_num]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Number of uniq primitive basis function
|
|
||||||
END_DOC
|
|
||||||
PROVIDE ezfio_filename
|
|
||||||
call ezfio_get_primitive_basis_prim_num(prim_num)
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [integer, prim_nucl, (prim_num)]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Array of the nuclei on which are attached the primitives
|
|
||||||
END_DOC
|
|
||||||
PROVIDE ezfio_filename
|
|
||||||
integer, allocatable :: tmp(:)
|
|
||||||
allocate(tmp(prim_num))
|
|
||||||
call ezfio_get_primitive_basis_prim_nucl(tmp)
|
|
||||||
prim_nucl = tmp
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [integer, prim_power, (prim_num,3)]
|
|
||||||
&BEGIN_PROVIDER [integer, prim_l, (prim_num)]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Array of the power of the primitives
|
|
||||||
! Array of the L of the primitive
|
|
||||||
END_DOC
|
|
||||||
PROVIDE ezfio_filename
|
|
||||||
integer :: i,j
|
|
||||||
integer, allocatable :: tmp(:,:)
|
|
||||||
allocate(tmp(3,prim_num))
|
|
||||||
call ezfio_get_primitive_basis_prim_power(tmp)
|
|
||||||
do i = 1, prim_num
|
|
||||||
do j = 1,3
|
|
||||||
prim_power(i,j) = tmp(j,i)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
do i = 1, prim_num
|
|
||||||
prim_l(i) = prim_power(i,1) + prim_power(i,2) + prim_power(i,3)
|
|
||||||
enddo
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [double precision, prim_expo, (prim_num)]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Array of the exponents of the primitives
|
|
||||||
END_DOC
|
|
||||||
PROVIDE ezfio_filename
|
|
||||||
double precision, allocatable :: tmp(:)
|
|
||||||
allocate(tmp(prim_num))
|
|
||||||
call ezfio_get_primitive_basis_prim_expo(tmp)
|
|
||||||
prim_expo = tmp
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [double precision, prim_overlap, (prim_num,prim_num)]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Array of the overlap between the primitives
|
|
||||||
END_DOC
|
|
||||||
integer :: i,j
|
|
||||||
prim_overlap = 0.d0
|
|
||||||
double precision :: overlap, overlap_x, overlap_y, overlap_z
|
|
||||||
double precision :: alpha, beta, c
|
|
||||||
double precision :: A_center(3), B_center(3)
|
|
||||||
integer :: power_A(3), power_B(3),dim1
|
|
||||||
dim1=100
|
|
||||||
do j = 1, prim_num
|
|
||||||
A_center(1) = nucl_coord( prim_nucl(j), 1 )
|
|
||||||
A_center(2) = nucl_coord( prim_nucl(j), 2 )
|
|
||||||
A_center(3) = nucl_coord( prim_nucl(j), 3 )
|
|
||||||
power_A(1) = prim_power( j, 1 )
|
|
||||||
power_A(2) = prim_power( j, 2 )
|
|
||||||
power_A(3) = prim_power( j, 3 )
|
|
||||||
alpha = prim_expo(j)
|
|
||||||
do i = 1, prim_num
|
|
||||||
B_center(1) = nucl_coord( prim_nucl(i), 1 )
|
|
||||||
B_center(2) = nucl_coord( prim_nucl(i), 2 )
|
|
||||||
B_center(3) = nucl_coord( prim_nucl(i), 3 )
|
|
||||||
power_B(1) = prim_power( i, 1 )
|
|
||||||
power_B(2) = prim_power( i, 2 )
|
|
||||||
power_B(3) = prim_power( i, 3 )
|
|
||||||
beta = prim_expo(i)
|
|
||||||
call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
|
|
||||||
prim_overlap(i,j) = overlap
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, prim_ao_coef, (prim_num,ao_num)]
|
|
||||||
BEGIN_DOC
|
|
||||||
! Developement of the primitive on the AO basis
|
|
||||||
! prim_ao_coef(i,j) = <prim_i|AO_j>
|
|
||||||
END_DOC
|
|
||||||
implicit none
|
|
||||||
integer :: i,j,k,l
|
|
||||||
|
|
||||||
prim_ao_coef = 0.d0
|
|
||||||
do i = 1, prim_num
|
|
||||||
do j = 1, ao_num
|
|
||||||
if(ao_nucl(j).ne.prim_nucl(i))cycle
|
|
||||||
if(ao_l(j) == prim_l(i))then
|
|
||||||
if(ao_power(j,1) == prim_power(i,1) .and. &
|
|
||||||
ao_power(j,2) == prim_power(i,2) .and. &
|
|
||||||
ao_power(j,3) == prim_power(i,3) )then
|
|
||||||
! primitive of the same L than the AO
|
|
||||||
do k = 1, ao_prim_num(j)
|
|
||||||
if(ao_expo(j,k) == prim_expo(i))then
|
|
||||||
prim_ao_coef(i,j) += ao_coef(j,k)
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
endif
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, prim_ao_overlap, (ao_num,ao_num)]
|
|
||||||
implicit none
|
|
||||||
BEGIN_dOC
|
|
||||||
! Array of the overlap of the AO basis, explicitely calculated on the primitive basis
|
|
||||||
END_DOC
|
|
||||||
integer :: i,j,k,l
|
|
||||||
do i= 1, ao_num
|
|
||||||
do j = 1,ao_num
|
|
||||||
prim_ao_overlap(i,j) = 0.d0
|
|
||||||
do k = 1, prim_num
|
|
||||||
do l = 1, prim_num
|
|
||||||
prim_ao_overlap(i,j) += prim_ao_coef(k,i) * prim_overlap(k,l) * prim_ao_coef(l,j)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, prim_mo_coef, (prim_num,mo_tot_num)]
|
|
||||||
BEGIN_DOC
|
|
||||||
! Developement of the primitive on the MO basis
|
|
||||||
! prim_ao_coef(i,j) = <prim(i)|ao(j)>
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
integer :: i,j,k,l
|
|
||||||
double precision :: coef
|
|
||||||
prim_mo_coef = 0.d0
|
|
||||||
do i = 1, mo_tot_num
|
|
||||||
do k = 1, ao_num
|
|
||||||
coef = mo_coef(k,i)
|
|
||||||
do l = 1, prim_num
|
|
||||||
prim_mo_coef(l,i) += coef * prim_ao_coef(l,k)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, prim_mo_overlap, (mo_tot_num,mo_tot_num)]
|
|
||||||
implicit none
|
|
||||||
BEGIN_dOC
|
|
||||||
! Array of the overlap of the AO basis, explicitely calculated on the primitive basis
|
|
||||||
END_DOC
|
|
||||||
integer :: i,j,k,l
|
|
||||||
do i= 1, mo_tot_num
|
|
||||||
do j = 1,mo_tot_num
|
|
||||||
prim_mo_overlap(i,j) = 0.d0
|
|
||||||
do k = 1, prim_num
|
|
||||||
do l = 1, prim_num
|
|
||||||
prim_mo_overlap(i,j) += prim_mo_coef(k,i) * prim_overlap(k,l) * prim_mo_coef(l,j)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
@ -1,5 +0,0 @@
|
|||||||
primitive_basis
|
|
||||||
prim_num integer
|
|
||||||
prim_power integer (3,primitive_basis_prim_num)
|
|
||||||
prim_expo double precision (primitive_basis_prim_num)
|
|
||||||
prim_nucl integer (primitive_basis_prim_num)
|
|
8
src/Properties/Makefile
Normal file
8
src/Properties/Makefile
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
default: all
|
||||||
|
|
||||||
|
# Define here all new external source files and objects.Don't forget to prefix the
|
||||||
|
# object files with IRPF90_temp/
|
||||||
|
SRC=
|
||||||
|
OBJ=
|
||||||
|
|
||||||
|
include $(QPACKAGE_ROOT)/src/Makefile.common
|
1
src/Properties/NEEDED_MODULES
Normal file
1
src/Properties/NEEDED_MODULES
Normal file
@ -0,0 +1 @@
|
|||||||
|
AOs BiInts Bitmask Dets Electrons Ezfio_files MonoInts MOs Nuclei Output Utils
|
4
src/Properties/README.rst
Normal file
4
src/Properties/README.rst
Normal file
@ -0,0 +1,4 @@
|
|||||||
|
=================
|
||||||
|
Properties Module
|
||||||
|
=================
|
||||||
|
|
25
src/Properties/average.irp.f
Normal file
25
src/Properties/average.irp.f
Normal file
@ -0,0 +1,25 @@
|
|||||||
|
subroutine get_average(array,density,average)
|
||||||
|
implicit none
|
||||||
|
double precision, intent(in) :: array(mo_tot_num_align,mo_tot_num)
|
||||||
|
double precision, intent(in) :: density(mo_tot_num_align,mo_tot_num)
|
||||||
|
double precision, intent(out):: average
|
||||||
|
integer :: i,j
|
||||||
|
BEGIN_DOC
|
||||||
|
! computes the average value of a pure MONO ELECTRONIC OPERATOR
|
||||||
|
! whom integrals on the MO basis are stored in "array"
|
||||||
|
! and with the density is stored in "density"
|
||||||
|
END_DOC
|
||||||
|
average = 0.d0
|
||||||
|
|
||||||
|
!$OMP PARALLEL DO DEFAULT(none) &
|
||||||
|
!$OMP PRIVATE(i,j) &
|
||||||
|
!$OMP SHARED(mo_tot_num,array,density) &
|
||||||
|
!$OMP REDUCTION(+:average)
|
||||||
|
do i = 1, mo_tot_num
|
||||||
|
do j = 1, mo_tot_num
|
||||||
|
average += density(j,i) * array(j,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
|
||||||
|
end
|
224
src/Properties/delta_rho.irp.f
Normal file
224
src/Properties/delta_rho.irp.f
Normal file
@ -0,0 +1,224 @@
|
|||||||
|
BEGIN_PROVIDER [integer, N_z_pts]
|
||||||
|
&BEGIN_PROVIDER [double precision, z_min]
|
||||||
|
&BEGIN_PROVIDER [double precision, z_max]
|
||||||
|
&BEGIN_PROVIDER [double precision, delta_z]
|
||||||
|
implicit none
|
||||||
|
z_min = -20.d0
|
||||||
|
z_max = 20.d0
|
||||||
|
delta_z = 0.1d0
|
||||||
|
N_z_pts = (z_max - z_min)/delta_z
|
||||||
|
print*,'N_z_pts = ',N_z_pts
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [double precision, integrated_delta_rho_all_points, (N_z_pts)]
|
||||||
|
BEGIN_DOC
|
||||||
|
!
|
||||||
|
! integrated_rho(alpha,z) - integrated_rho(beta,z) for all the z points
|
||||||
|
! chosen
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
implicit none
|
||||||
|
integer :: i,j,k,l,i_z,h
|
||||||
|
double precision :: z,function_integrated_delta_rho,c_k,c_j,n_i_h,accu
|
||||||
|
integrated_delta_rho_all_points = 0.d0
|
||||||
|
!$OMP PARALLEL DO DEFAULT(none) &
|
||||||
|
!$OMP PRIVATE(i,h,j,k,c_j,c_k,n_i_h,i_z) &
|
||||||
|
!$OMP SHARED(mo_tot_num,ao_num,mo_coef, &
|
||||||
|
!$OMP ao_integrated_delta_rho_all_points,one_body_spin_density_mo,integrated_delta_rho_all_points,N_z_pts)
|
||||||
|
do i_z = 1, N_z_pts
|
||||||
|
do i = 1, mo_tot_num
|
||||||
|
do h = 1, mo_tot_num
|
||||||
|
n_i_h = one_body_spin_density_mo(i,h)
|
||||||
|
if(dabs(n_i_h).lt.1.d-10)cycle
|
||||||
|
do j = 1, ao_num
|
||||||
|
c_j = mo_coef(j,i) ! coefficient of the ith MO on the jth AO
|
||||||
|
do k = 1, ao_num
|
||||||
|
c_k = mo_coef(k,h) ! coefficient of the hth MO on the kth AO
|
||||||
|
integrated_delta_rho_all_points(i_z) += c_k * c_j * n_i_h * ao_integrated_delta_rho_all_points(j,k,i_z)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
|
||||||
|
z = z_min
|
||||||
|
accu = 0.d0
|
||||||
|
do i = 1, N_z_pts
|
||||||
|
accu += integrated_delta_rho_all_points(i)
|
||||||
|
write(i_unit_integrated_delta_rho,*)z,integrated_delta_rho_all_points(i),accu
|
||||||
|
z += delta_z
|
||||||
|
enddo
|
||||||
|
print*,'sum of integrated_delta_rho = ',accu
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, ao_integrated_delta_rho_all_points, (ao_num_align, ao_num, N_z_pts)]
|
||||||
|
BEGIN_DOC
|
||||||
|
! array of the overlap in x,y between the AO function and integrated between [z,z+dz] in the z axis
|
||||||
|
! for all the z points that are given (N_z_pts)
|
||||||
|
END_DOC
|
||||||
|
implicit none
|
||||||
|
integer :: i,j,n,l
|
||||||
|
double precision :: f,accu
|
||||||
|
integer :: dim1
|
||||||
|
double precision :: overlap, overlap_x, overlap_y, overlap_z
|
||||||
|
double precision :: alpha, beta, c
|
||||||
|
double precision :: A_center(3), B_center(3)
|
||||||
|
integer :: power_A(3), power_B(3)
|
||||||
|
integer :: i_z
|
||||||
|
double precision :: z,SABpartial,accu_x,accu_y,accu_z
|
||||||
|
dim1=100
|
||||||
|
z = z_min
|
||||||
|
do i_z = 1, N_z_pts
|
||||||
|
!$OMP PARALLEL DO DEFAULT(none) &
|
||||||
|
!$OMP PRIVATE(i,j,n,l,A_center,power_A,B_center,power_B,accu_z, &
|
||||||
|
!$OMP overlap_x,overlap_y,overlap_z,overlap,c,alpha,beta) &
|
||||||
|
!$OMP SHARED(ao_num,nucl_coord,ao_nucl,ao_power,ao_prim_num,ao_expo_transp,ao_coef_transp, &
|
||||||
|
!$OMP ao_integrated_delta_rho_all_points,N_z_pts,dim1,i_z,z,delta_z)
|
||||||
|
do j=1,ao_num
|
||||||
|
A_center(1) = nucl_coord( ao_nucl(j), 1 )
|
||||||
|
A_center(2) = nucl_coord( ao_nucl(j), 2 )
|
||||||
|
A_center(3) = nucl_coord( ao_nucl(j), 3 )
|
||||||
|
power_A(1) = ao_power( j, 1 )
|
||||||
|
power_A(2) = ao_power( j, 2 )
|
||||||
|
power_A(3) = ao_power( j, 3 )
|
||||||
|
do i= 1,ao_num
|
||||||
|
B_center(1) = nucl_coord( ao_nucl(i), 1 )
|
||||||
|
B_center(2) = nucl_coord( ao_nucl(i), 2 )
|
||||||
|
B_center(3) = nucl_coord( ao_nucl(i), 3 )
|
||||||
|
power_B(1) = ao_power( i, 1 )
|
||||||
|
power_B(2) = ao_power( i, 2 )
|
||||||
|
power_B(3) = ao_power( i, 3 )
|
||||||
|
|
||||||
|
accu_z = 0.d0
|
||||||
|
do n = 1,ao_prim_num(j)
|
||||||
|
alpha = ao_expo_transp(n,j)
|
||||||
|
do l = 1, ao_prim_num(i)
|
||||||
|
beta = ao_expo_transp(l,i)
|
||||||
|
call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
|
||||||
|
|
||||||
|
c = ao_coef_transp(n,j) * ao_coef_transp(l,i)
|
||||||
|
accu_z += c* overlap_x * overlap_y * SABpartial(z,z+delta_z,A_center,B_center,power_A,power_B,alpha,beta)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
ao_integrated_delta_rho_all_points(i,j,i_z) = accu_z
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
z += delta_z
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [integer, i_unit_integrated_delta_rho]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! fortran unit for the writing of the integrated delta_rho
|
||||||
|
END_DOC
|
||||||
|
integer :: getUnitAndOpen
|
||||||
|
character*(128) :: output_i_unit_integrated_delta_rho
|
||||||
|
output_i_unit_integrated_delta_rho=trim(ezfio_filename)//'/properties/delta_rho'
|
||||||
|
i_unit_integrated_delta_rho= getUnitAndOpen(output_i_unit_integrated_delta_rho,'w')
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, ao_integrated_delta_rho_one_point, (ao_num_align, ao_num )]
|
||||||
|
BEGIN_DOC
|
||||||
|
! array of the overlap in x,y between the AO function and integrated between [z,z+dz] in the z axis
|
||||||
|
! for one specific z point
|
||||||
|
END_DOC
|
||||||
|
implicit none
|
||||||
|
integer :: i,j,n,l
|
||||||
|
double precision :: f
|
||||||
|
integer :: dim1
|
||||||
|
double precision :: overlap, overlap_x, overlap_y, overlap_z
|
||||||
|
double precision :: alpha, beta, c
|
||||||
|
double precision :: A_center(3), B_center(3)
|
||||||
|
integer :: power_A(3), power_B(3)
|
||||||
|
integer :: i_z
|
||||||
|
double precision :: z,SABpartial,accu_z
|
||||||
|
dim1=100
|
||||||
|
z = z_one_point
|
||||||
|
!$OMP PARALLEL DO DEFAULT(none) &
|
||||||
|
!$OMP PRIVATE(i,j,n,l,A_center,power_A,B_center,power_B,accu_z, &
|
||||||
|
!$OMP overlap_x,overlap_y,overlap_z,overlap,c,alpha,beta) &
|
||||||
|
!$OMP SHARED(ao_num,nucl_coord,ao_nucl,ao_power,ao_prim_num,ao_expo_transp,ao_coef_transp, &
|
||||||
|
!$OMP ao_integrated_delta_rho_one_point,dim1,z,delta_z)
|
||||||
|
do j=1,ao_num
|
||||||
|
A_center(1) = nucl_coord( ao_nucl(j), 1 )
|
||||||
|
A_center(2) = nucl_coord( ao_nucl(j), 2 )
|
||||||
|
A_center(3) = nucl_coord( ao_nucl(j), 3 )
|
||||||
|
power_A(1) = ao_power( j, 1 )
|
||||||
|
power_A(2) = ao_power( j, 2 )
|
||||||
|
power_A(3) = ao_power( j, 3 )
|
||||||
|
do i= 1,ao_num
|
||||||
|
B_center(1) = nucl_coord( ao_nucl(i), 1 )
|
||||||
|
B_center(2) = nucl_coord( ao_nucl(i), 2 )
|
||||||
|
B_center(3) = nucl_coord( ao_nucl(i), 3 )
|
||||||
|
power_B(1) = ao_power( i, 1 )
|
||||||
|
power_B(2) = ao_power( i, 2 )
|
||||||
|
power_B(3) = ao_power( i, 3 )
|
||||||
|
|
||||||
|
accu_z = 0.d0
|
||||||
|
do n = 1,ao_prim_num(j)
|
||||||
|
alpha = ao_expo_transp(n,j)
|
||||||
|
do l = 1, ao_prim_num(i)
|
||||||
|
beta = ao_expo_transp(l,i)
|
||||||
|
call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
|
||||||
|
|
||||||
|
c = ao_coef_transp(n,j) * ao_coef_transp(l,i)
|
||||||
|
accu_z += c* overlap_x * overlap_y * SABpartial(z,z+delta_z,A_center,B_center,power_A,power_B,alpha,beta)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
ao_integrated_delta_rho_one_point(i,j) = accu_z
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [double precision, mo_integrated_delta_rho_one_point, (mo_tot_num_align,mo_tot_num)]
|
||||||
|
BEGIN_DOC
|
||||||
|
!
|
||||||
|
! array of the integrals needed of integrated_rho(alpha,z) - integrated_rho(beta,z) for z = z_one_point
|
||||||
|
! on the MO basis
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
implicit none
|
||||||
|
integer :: i,j,k,l,i_z,h
|
||||||
|
double precision :: z,function_integrated_delta_rho,c_k,c_j
|
||||||
|
mo_integrated_delta_rho_one_point = 0.d0
|
||||||
|
!$OMP PARALLEL DO DEFAULT(none) &
|
||||||
|
!$OMP PRIVATE(i,j,h,k,c_j,c_k) &
|
||||||
|
!$OMP SHARED(mo_tot_num,ao_num,mo_coef, &
|
||||||
|
!$OMP mo_integrated_delta_rho_one_point, ao_integrated_delta_rho_one_point)
|
||||||
|
do i = 1, mo_tot_num
|
||||||
|
do h = 1, mo_tot_num
|
||||||
|
do j = 1, ao_num
|
||||||
|
c_j = mo_coef(j,i) ! coefficient of the jth AO on the ith MO
|
||||||
|
do k = 1, ao_num
|
||||||
|
c_k = mo_coef(k,h) ! coefficient of the kth AO on the hth MO
|
||||||
|
mo_integrated_delta_rho_one_point(i,h) += c_k * c_j * ao_integrated_delta_rho_one_point(j,k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
END_PROVIDER
|
||||||
|
BEGIN_PROVIDER [ double precision, integrated_delta_rho_one_point]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
!
|
||||||
|
! integral (x,y) and (z,z+delta_z) of rho(alpha) - rho(beta)
|
||||||
|
! on the MO basis
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
double precision :: average
|
||||||
|
call get_average(mo_integrated_delta_rho_one_point,one_body_spin_density_mo,average)
|
||||||
|
integrated_delta_rho_one_point = average
|
||||||
|
END_PROVIDER
|
||||||
|
|
289
src/Properties/need.irp.f
Normal file
289
src/Properties/need.irp.f
Normal file
@ -0,0 +1,289 @@
|
|||||||
|
|
||||||
|
double precision function SABpartial(zA,zB,A,B,nA,nB,gamA,gamB)
|
||||||
|
implicit double precision(a-h,o-z)
|
||||||
|
dimension nA(3),nB(3)
|
||||||
|
dimension A(3),B(3)
|
||||||
|
gamtot=gamA+gamB
|
||||||
|
SABpartial=1.d0
|
||||||
|
|
||||||
|
l=3
|
||||||
|
u=gamA/gamtot*A(l)+gamB/gamtot*B(l)
|
||||||
|
arg=gamtot*u**2-gamA*A(l)**2-gamB*B(l)**2
|
||||||
|
alpha=dexp(arg)
|
||||||
|
&/gamtot**((1.d0+dfloat(nA(l))+dfloat(nB(l)))/2.d0)
|
||||||
|
wA=dsqrt(gamtot)*(u-A(l))
|
||||||
|
wB=dsqrt(gamtot)*(u-B(l))
|
||||||
|
boundA=dsqrt(gamtot)*(zA-u)
|
||||||
|
boundB=dsqrt(gamtot)*(zB-u)
|
||||||
|
|
||||||
|
accu=0.d0
|
||||||
|
do n=0,nA(l)
|
||||||
|
do m=0,nB(l)
|
||||||
|
integ=nA(l)+nB(l)-n-m
|
||||||
|
accu=accu
|
||||||
|
& +wA**n*wB**m*binom(nA(l),n)*binom(nB(l),m)
|
||||||
|
& *(rinteg(integ,boundB)-rinteg(integ,boundA))
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
SABpartial=SABpartial*accu*alpha
|
||||||
|
end
|
||||||
|
|
||||||
|
double precision function rintgauss(n)
|
||||||
|
implicit double precision(a-h,o-z)
|
||||||
|
rintgauss=dsqrt(dacos(-1.d0))
|
||||||
|
if(n.eq.0)return
|
||||||
|
if(n.eq.1)then
|
||||||
|
rintgauss=0.d0
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
if(iand(n,1).eq.1)then
|
||||||
|
rintgauss=0.d0
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
rintgauss=rintgauss/2.d0**(n/2)
|
||||||
|
rintgauss=rintgauss*ddfact2(n-1)
|
||||||
|
end
|
||||||
|
|
||||||
|
double precision function rinteg(n,u)
|
||||||
|
implicit double precision(a-h,o-z)
|
||||||
|
include 'constants.F'
|
||||||
|
! pi=dacos(-1.d0)
|
||||||
|
ichange=1
|
||||||
|
factor=1.d0
|
||||||
|
if(u.lt.0.d0)then
|
||||||
|
u=-u
|
||||||
|
factor=(-1.d0)**(n+1)
|
||||||
|
ichange=-1
|
||||||
|
endif
|
||||||
|
if(iand(n,1).eq.0)then
|
||||||
|
rinteg=0.d0
|
||||||
|
do l=0,n-2,2
|
||||||
|
prod=b_coef(l,u)
|
||||||
|
do k=l+2,n-2,2
|
||||||
|
prod=prod*a_coef(k)
|
||||||
|
enddo
|
||||||
|
rinteg=rinteg+prod
|
||||||
|
enddo
|
||||||
|
prod=dsqrt(pi)/2.d0*erf0(u)
|
||||||
|
do k=0,n-2,2
|
||||||
|
prod=prod*a_coef(k)
|
||||||
|
enddo
|
||||||
|
rinteg=rinteg+prod
|
||||||
|
endif
|
||||||
|
|
||||||
|
if(iand(n,1).eq.1)then
|
||||||
|
rinteg=0.d0
|
||||||
|
do l=1,n-2,2
|
||||||
|
prod=b_coef(l,u)
|
||||||
|
do k=l+2,n-2,2
|
||||||
|
prod=prod*a_coef(k)
|
||||||
|
enddo
|
||||||
|
rinteg=rinteg+prod
|
||||||
|
enddo
|
||||||
|
prod=0.5d0*(1.d0-dexp(-u**2))
|
||||||
|
do k=1,n-2,2
|
||||||
|
prod=prod*a_coef(k)
|
||||||
|
enddo
|
||||||
|
rinteg=rinteg+prod
|
||||||
|
endif
|
||||||
|
|
||||||
|
rinteg=rinteg*factor
|
||||||
|
|
||||||
|
if(ichange.eq.-1)u=-u
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
!<function type="double precision function" name="erf0">
|
||||||
|
! <arg name="x"
|
||||||
|
! doc ="" />
|
||||||
|
!
|
||||||
|
! <doc>
|
||||||
|
!
|
||||||
|
! </doc>
|
||||||
|
!
|
||||||
|
! <fortran>
|
||||||
|
double precision function erf0(x)
|
||||||
|
implicit double precision (a-h,o-z)
|
||||||
|
if(x.lt.0.d0)then
|
||||||
|
erf0=-gammp(0.5d0,x**2)
|
||||||
|
else
|
||||||
|
erf0=gammp(0.5d0,x**2)
|
||||||
|
endif
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
! </fortran>
|
||||||
|
!</function>
|
||||||
|
!<function type="double precision function" name="gammp">
|
||||||
|
! <arg name="a"
|
||||||
|
! doc ="" />
|
||||||
|
! <arg name="x"
|
||||||
|
! doc ="" />
|
||||||
|
!
|
||||||
|
! <doc>
|
||||||
|
!
|
||||||
|
! </doc>
|
||||||
|
!
|
||||||
|
! <calls>
|
||||||
|
! gcf
|
||||||
|
! gser
|
||||||
|
! </calls>
|
||||||
|
!
|
||||||
|
! <fortran>
|
||||||
|
double precision function gammp(a,x)
|
||||||
|
implicit double precision (a-h,o-z)
|
||||||
|
if(x.lt.0..or.a.le.0.)pause
|
||||||
|
if(x.lt.a+1.)then
|
||||||
|
call gser(gammp,a,x,gln)
|
||||||
|
else
|
||||||
|
call gcf(gammcf,a,x,gln)
|
||||||
|
gammp=1.-gammcf
|
||||||
|
endif
|
||||||
|
return
|
||||||
|
end
|
||||||
|
! </fortran>
|
||||||
|
!</function>
|
||||||
|
|
||||||
|
|
||||||
|
!<function type="subroutine" name="gser">
|
||||||
|
! <arg name="gamser"
|
||||||
|
! doc ="" />
|
||||||
|
! <arg name="a"
|
||||||
|
! doc ="" />
|
||||||
|
! <arg name="x"
|
||||||
|
! doc ="" />
|
||||||
|
! <arg name="gln"
|
||||||
|
! doc ="" />
|
||||||
|
!
|
||||||
|
! <doc>
|
||||||
|
!
|
||||||
|
! </doc>
|
||||||
|
!
|
||||||
|
! <calledBy>
|
||||||
|
! gammp
|
||||||
|
! </calledBy>
|
||||||
|
!
|
||||||
|
! <fortran>
|
||||||
|
subroutine gser(gamser,a,x,gln)
|
||||||
|
implicit double precision (a-h,o-z)
|
||||||
|
parameter (itmax=100,eps=3.e-7)
|
||||||
|
gln=gammln(a)
|
||||||
|
if(x.le.0.)then
|
||||||
|
if(x.lt.0.)pause
|
||||||
|
gamser=0.
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
ap=a
|
||||||
|
sum=1./a
|
||||||
|
del=sum
|
||||||
|
do 11 n=1,itmax
|
||||||
|
ap=ap+1.
|
||||||
|
del=del*x/ap
|
||||||
|
sum=sum+del
|
||||||
|
if(abs(del).lt.abs(sum)*eps)go to 1
|
||||||
|
11 continue
|
||||||
|
pause 'a too large, itmax too small'
|
||||||
|
1 gamser=sum*exp(-x+a*log(x)-gln)
|
||||||
|
return
|
||||||
|
end
|
||||||
|
! </fortran>
|
||||||
|
|
||||||
|
!</function>
|
||||||
|
!<function type="subroutine" name="gcf">
|
||||||
|
! <arg name="gammcf"
|
||||||
|
! doc ="" />
|
||||||
|
! <arg name="a"
|
||||||
|
! doc ="" />
|
||||||
|
! <arg name="x"
|
||||||
|
! doc ="" />
|
||||||
|
! <arg name="gln"
|
||||||
|
! doc ="" />
|
||||||
|
!
|
||||||
|
! <doc>
|
||||||
|
!
|
||||||
|
! </doc>
|
||||||
|
!
|
||||||
|
! <calledBy>
|
||||||
|
! gammp
|
||||||
|
! </calledBy>
|
||||||
|
!
|
||||||
|
! <fortran>
|
||||||
|
subroutine gcf(gammcf,a,x,gln)
|
||||||
|
implicit double precision (a-h,o-z)
|
||||||
|
parameter (itmax=100,eps=3.e-7)
|
||||||
|
gln=gammln(a)
|
||||||
|
gold=0.
|
||||||
|
a0=1.
|
||||||
|
a1=x
|
||||||
|
b0=0.
|
||||||
|
b1=1.
|
||||||
|
fac=1.
|
||||||
|
do 11 n=1,itmax
|
||||||
|
an=float(n)
|
||||||
|
ana=an-a
|
||||||
|
a0=(a1+a0*ana)*fac
|
||||||
|
b0=(b1+b0*ana)*fac
|
||||||
|
anf=an*fac
|
||||||
|
a1=x*a0+anf*a1
|
||||||
|
b1=x*b0+anf*b1
|
||||||
|
if(a1.ne.0.)then
|
||||||
|
fac=1./a1
|
||||||
|
g=b1*fac
|
||||||
|
if(abs((g-gold)/g).lt.eps)go to 1
|
||||||
|
gold=g
|
||||||
|
endif
|
||||||
|
11 continue
|
||||||
|
pause 'a too large, itmax too small'
|
||||||
|
1 gammcf=exp(-x+a*log(x)-gln)*g
|
||||||
|
return
|
||||||
|
end
|
||||||
|
|
||||||
|
! </fortran>
|
||||||
|
!</function>
|
||||||
|
double precision function ddfact2(n)
|
||||||
|
implicit double precision(a-h,o-z)
|
||||||
|
if(iand(n,1).eq.0)stop 'error in ddfact2'
|
||||||
|
ddfact2=1.d0
|
||||||
|
do i=1,n,2
|
||||||
|
ddfact2=ddfact2*dfloat(i)
|
||||||
|
enddo
|
||||||
|
end
|
||||||
|
|
||||||
|
double precision function a_coef(n)
|
||||||
|
implicit double precision(a-h,o-z)
|
||||||
|
a_coef=dfloat(n+1)/2.d0
|
||||||
|
end
|
||||||
|
|
||||||
|
double precision function b_coef(n,u)
|
||||||
|
implicit double precision(a-h,o-z)
|
||||||
|
b_coef=-0.5d0*u**(n+1)*dexp(-u**2)
|
||||||
|
end
|
||||||
|
|
||||||
|
!<function type="double precision function" name="gammln">
|
||||||
|
! <arg name="xx"
|
||||||
|
! doc ="" />
|
||||||
|
!
|
||||||
|
! <doc>
|
||||||
|
!
|
||||||
|
! </doc>
|
||||||
|
!
|
||||||
|
! <fortran>
|
||||||
|
double precision function gammln(xx)
|
||||||
|
implicit double precision (a-h,o-z)
|
||||||
|
real*8 cof(6),stp,half,one,fpf,x,tmp,ser
|
||||||
|
data cof,stp/76.18009173d0,-86.50532033d0,24.01409822d0,
|
||||||
|
* -1.231739516d0,.120858003d-2,-.536382d-5,2.50662827465d0/
|
||||||
|
data half,one,fpf/0.5d0,1.0d0,5.5d0/
|
||||||
|
x=xx-one
|
||||||
|
tmp=x+fpf
|
||||||
|
tmp=(x+half)*log(tmp)-tmp
|
||||||
|
ser=one
|
||||||
|
do 11 j=1,6
|
||||||
|
x=x+one
|
||||||
|
ser=ser+cof(j)/x
|
||||||
|
11 continue
|
||||||
|
gammln=tmp+log(stp*ser)
|
||||||
|
return
|
||||||
|
end
|
||||||
|
! </fortran>
|
||||||
|
!</function>
|
13
src/Properties/options.irp.f
Normal file
13
src/Properties/options.irp.f
Normal file
@ -0,0 +1,13 @@
|
|||||||
|
BEGIN_SHELL [ /usr/bin/python ]
|
||||||
|
from ezfio_with_default import EZFIO_Provider
|
||||||
|
T = EZFIO_Provider()
|
||||||
|
T.set_type ( "double precision" )
|
||||||
|
T.set_name ( "z_one_point" )
|
||||||
|
T.set_doc ( "z point on which the integrated delta rho is calculated" )
|
||||||
|
T.set_ezfio_dir ( "properties" )
|
||||||
|
T.set_ezfio_name( "z_one_point" )
|
||||||
|
T.set_output ( "output_full_ci" )
|
||||||
|
print T
|
||||||
|
|
||||||
|
END_SHELL
|
||||||
|
|
2
src/Properties/properties.ezfio_config
Normal file
2
src/Properties/properties.ezfio_config
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
properties
|
||||||
|
z_one_point double precision
|
51
src/Properties/properties.irp.f
Normal file
51
src/Properties/properties.irp.f
Normal file
@ -0,0 +1,51 @@
|
|||||||
|
BEGIN_PROVIDER [double precision, average_position,(3)]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! average_position(1) = <psi_det|X|psi_det>
|
||||||
|
! average_position(2) = <psi_det|Y|psi_det>
|
||||||
|
! average_position(3) = <psi_det|Z|psi_det>
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j
|
||||||
|
average_position = 0.d0
|
||||||
|
!$OMP PARALLEL DO DEFAULT(none) &
|
||||||
|
!$OMP PRIVATE(i,j) &
|
||||||
|
!$OMP SHARED(mo_tot_num,mo_dipole_x,mo_dipole_y,mo_dipole_z,one_body_dm_mo) &
|
||||||
|
!$OMP REDUCTION(+:average_position)
|
||||||
|
do i = 1, mo_tot_num
|
||||||
|
do j = 1, mo_tot_num
|
||||||
|
average_position(1) += one_body_dm_mo(j,i) * mo_dipole_x(j,i)
|
||||||
|
average_position(2) += one_body_dm_mo(j,i) * mo_dipole_y(j,i)
|
||||||
|
average_position(3) += one_body_dm_mo(j,i) * mo_dipole_z(j,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
!call test_average_value(mo_dipole_z,average_position(3))
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [double precision, average_spread,(3)]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! average_spread(1) = <psi_det|X^2|psi_det>
|
||||||
|
! average_spread(2) = <psi_det|Y^2|psi_det>
|
||||||
|
! average_spread(3) = <psi_det|Z^2|psi_det>
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j
|
||||||
|
average_spread = 0.d0
|
||||||
|
!$OMP PARALLEL DO DEFAULT(none) &
|
||||||
|
!$OMP PRIVATE(i,j) &
|
||||||
|
!$OMP SHARED(mo_tot_num,mo_spread_x,mo_spread_y,mo_spread_z,one_body_dm_mo) &
|
||||||
|
!$OMP REDUCTION(+:average_spread)
|
||||||
|
do i = 1, mo_tot_num
|
||||||
|
do j = 1, mo_tot_num
|
||||||
|
average_spread(1) += one_body_dm_mo(j,i) * mo_spread_x(j,i)
|
||||||
|
average_spread(2) += one_body_dm_mo(j,i) * mo_spread_y(j,i)
|
||||||
|
average_spread(3) += one_body_dm_mo(j,i) * mo_spread_z(j,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
!call test_average_value(mo_spread_z,average_spread(3))
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
89
src/Properties/routines_test.irp.f
Normal file
89
src/Properties/routines_test.irp.f
Normal file
@ -0,0 +1,89 @@
|
|||||||
|
|
||||||
|
|
||||||
|
subroutine test_average_value(array,value)
|
||||||
|
implicit none
|
||||||
|
double precision, intent(in) :: array(mo_tot_num_align,mo_tot_num)
|
||||||
|
double precision, intent(in) :: value
|
||||||
|
double precision :: tmp,hij
|
||||||
|
integer :: i,j
|
||||||
|
tmp = 0.d0
|
||||||
|
do i = 1, N_det
|
||||||
|
do j = 1, N_det
|
||||||
|
call i_O1_j(array,psi_det(1,1,i),psi_det(1,1,j),N_int,hij)
|
||||||
|
tmp+= hij * psi_coef(i,1) * psi_coef(j,1)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
if(dabs(tmp-value).ge.1.d-8)then
|
||||||
|
print*,'subroutine test_average_value'
|
||||||
|
print*,'PB WITH AVERAGE VALUE !!!!!!!!!'
|
||||||
|
print*,'<psi|O|psi> = ',tmp
|
||||||
|
print*,'value = ',value
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine test_average_value_alpha_beta(array,value)
|
||||||
|
implicit none
|
||||||
|
double precision, intent(in) :: array(mo_tot_num_align,mo_tot_num)
|
||||||
|
double precision, intent(in) :: value
|
||||||
|
double precision :: tmp,hij
|
||||||
|
integer :: i,j
|
||||||
|
tmp = 0.d0
|
||||||
|
do i = 1, N_det
|
||||||
|
do j = 1, N_det
|
||||||
|
call i_O1_j_alpha_beta(array,psi_det(1,1,i),psi_det(1,1,j),N_int,hij)
|
||||||
|
tmp+= hij * psi_coef(i,1) * psi_coef(j,1)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
print*,'tmp = ',tmp
|
||||||
|
print*,'value = ',value
|
||||||
|
tmp = 0.d0
|
||||||
|
do i = 1, N_det
|
||||||
|
call i_O1_psi_alpha_beta(array,psi_det(1,1,i),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,hij)
|
||||||
|
tmp+= hij * psi_coef(i,1)
|
||||||
|
enddo
|
||||||
|
print*,'tmp = ',tmp
|
||||||
|
print*,'value = ',value
|
||||||
|
if(dabs(tmp-value).ge.1.d-8)then
|
||||||
|
print*,'subroutine test_average_value'
|
||||||
|
print*,'PB WITH AVERAGE VALUE !!!!!!!!!'
|
||||||
|
print*,'<psi|O|psi> = ',tmp
|
||||||
|
print*,'value = ',value
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine test_dm(tmp_array)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
double precision,intent(out) :: tmp_array(mo_tot_num,mo_tot_num)
|
||||||
|
double precision :: phase
|
||||||
|
integer :: i,j,ispin,k
|
||||||
|
integer :: degree
|
||||||
|
integer :: exc(0:2,2,2),h1,p1,h2,p2,s1,s2
|
||||||
|
integer :: occ_det(N_int*bit_kind_size,2)
|
||||||
|
integer :: tmp
|
||||||
|
double precision :: accu
|
||||||
|
|
||||||
|
tmp_array = 0.d0
|
||||||
|
|
||||||
|
do i = 1, N_det
|
||||||
|
call bitstring_to_list(psi_det(1,1,i), occ_det(1,1), tmp, N_int)
|
||||||
|
call bitstring_to_list(psi_det(1,2,i), occ_det(1,2), tmp, N_int)
|
||||||
|
do ispin = 1, 2
|
||||||
|
do k = 1, elec_num_tab(ispin)
|
||||||
|
tmp_array(occ_det(k,ispin),occ_det(k,ispin)) += psi_coef(i,1) * psi_coef(i,1)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
do j = i+1, N_det
|
||||||
|
call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
|
||||||
|
if (degree.ne.1)cycle
|
||||||
|
call get_excitation(psi_det(1,1,i),psi_det(1,1,j),exc,degree,phase,N_int)
|
||||||
|
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||||
|
tmp_array(h1,p1) += phase * psi_coef(i,1) * psi_coef(j,1)
|
||||||
|
tmp_array(p1,h1) = tmp_array(h1,p1)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
|
||||||
|
end
|
339
src/Properties/slater_rules_mono_electronic.irp.f
Normal file
339
src/Properties/slater_rules_mono_electronic.irp.f
Normal file
@ -0,0 +1,339 @@
|
|||||||
|
subroutine i_O1_j(array,key_i,key_j,Nint,hij)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Returns <i|O1|j> where i and j are determinants
|
||||||
|
! and O1 is a ONE BODY OPERATOR
|
||||||
|
! array is the array of the mono electronic operator
|
||||||
|
! on the MO basis
|
||||||
|
END_DOC
|
||||||
|
integer, intent(in) :: Nint
|
||||||
|
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
|
||||||
|
double precision, intent(out) :: hij
|
||||||
|
double precision, intent(in) :: array(mo_tot_num_align,mo_tot_num)
|
||||||
|
|
||||||
|
integer :: exc(0:2,2,2)
|
||||||
|
integer :: degree
|
||||||
|
integer :: m,p
|
||||||
|
double precision :: diag_O1_mat_elem, phase
|
||||||
|
|
||||||
|
ASSERT (Nint > 0)
|
||||||
|
ASSERT (Nint == N_int)
|
||||||
|
ASSERT (sum(popcnt(key_i(:,1))) == elec_alpha_num)
|
||||||
|
ASSERT (sum(popcnt(key_i(:,2))) == elec_beta_num)
|
||||||
|
ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num)
|
||||||
|
ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
|
||||||
|
|
||||||
|
hij = 0.d0
|
||||||
|
!DEC$ FORCEINLINE
|
||||||
|
call get_excitation_degree(key_i,key_j,degree,Nint)
|
||||||
|
select case (degree)
|
||||||
|
case (2)
|
||||||
|
hij = 0.d0
|
||||||
|
case (1)
|
||||||
|
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
|
||||||
|
if (exc(0,1,1) == 1) then
|
||||||
|
! Mono alpha
|
||||||
|
m = exc(1,1,1)
|
||||||
|
p = exc(1,2,1)
|
||||||
|
else
|
||||||
|
! Mono beta
|
||||||
|
m = exc(1,1,2)
|
||||||
|
p = exc(1,2,2)
|
||||||
|
endif
|
||||||
|
hij = phase* array(m,p)
|
||||||
|
|
||||||
|
case (0)
|
||||||
|
hij = diag_O1_mat_elem(array,key_i,Nint)
|
||||||
|
end select
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
subroutine i_O1_psi(array,key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate
|
||||||
|
double precision, intent(in) :: array(mo_tot_num_align,mo_tot_num)
|
||||||
|
integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
|
||||||
|
integer(bit_kind), intent(in) :: key(Nint,2)
|
||||||
|
double precision, intent(in) :: coef(Ndet_max,Nstate)
|
||||||
|
double precision, intent(out) :: i_H_psi_array(Nstate)
|
||||||
|
|
||||||
|
integer :: i, ii,j
|
||||||
|
double precision :: phase
|
||||||
|
integer :: exc(0:2,2,2)
|
||||||
|
double precision :: hij
|
||||||
|
integer :: idx(0:Ndet)
|
||||||
|
BEGIN_DOC
|
||||||
|
! <key|O1|psi> for the various Nstates
|
||||||
|
! and O1 is a ONE BODY OPERATOR
|
||||||
|
! array is the array of the mono electronic operator
|
||||||
|
! on the MO basis
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
ASSERT (Nint > 0)
|
||||||
|
ASSERT (N_int == Nint)
|
||||||
|
ASSERT (Nstate > 0)
|
||||||
|
ASSERT (Ndet > 0)
|
||||||
|
ASSERT (Ndet_max >= Ndet)
|
||||||
|
i_H_psi_array = 0.d0
|
||||||
|
call filter_connected_mono(keys,key,Nint,Ndet,idx)
|
||||||
|
do ii=1,idx(0)
|
||||||
|
i = idx(ii)
|
||||||
|
!DEC$ FORCEINLINE
|
||||||
|
call i_O1_j(array,keys(1,1,i),key,Nint,hij)
|
||||||
|
do j = 1, Nstate
|
||||||
|
i_H_psi_array(j) = i_H_psi_array(j) + coef(i,j)*hij
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
end
|
||||||
|
|
||||||
|
double precision function diag_O1_mat_elem(array,det_in,Nint)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Computes <i|O1|i>
|
||||||
|
END_DOC
|
||||||
|
integer,intent(in) :: Nint
|
||||||
|
integer(bit_kind),intent(in) :: det_in(Nint,2)
|
||||||
|
double precision, intent(in) :: array(mo_tot_num_align,mo_tot_num)
|
||||||
|
|
||||||
|
integer :: i, ispin,tmp
|
||||||
|
integer :: occ_det(Nint*bit_kind_size,2)
|
||||||
|
|
||||||
|
ASSERT (Nint > 0)
|
||||||
|
ASSERT (sum(popcnt(det_in(:,1))) == elec_alpha_num)
|
||||||
|
ASSERT (sum(popcnt(det_in(:,2))) == elec_beta_num)
|
||||||
|
|
||||||
|
call bitstring_to_list(det_in(1,1), occ_det(1,1), tmp, Nint)
|
||||||
|
call bitstring_to_list(det_in(1,2), occ_det(1,2), tmp, Nint)
|
||||||
|
diag_O1_mat_elem = 0.d0
|
||||||
|
do ispin = 1, 2
|
||||||
|
do i = 1, elec_num_tab(ispin)
|
||||||
|
diag_O1_mat_elem += array(occ_det(i,ispin),occ_det(i,ispin))
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
subroutine i_O1_psi_alpha_beta(array,key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate
|
||||||
|
double precision, intent(in) :: array(mo_tot_num_align,mo_tot_num)
|
||||||
|
integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
|
||||||
|
integer(bit_kind), intent(in) :: key(Nint,2)
|
||||||
|
double precision, intent(in) :: coef(Ndet_max,Nstate)
|
||||||
|
double precision, intent(out) :: i_H_psi_array(Nstate)
|
||||||
|
|
||||||
|
integer :: i, ii,j
|
||||||
|
double precision :: phase
|
||||||
|
integer :: exc(0:2,2,2)
|
||||||
|
double precision :: hij
|
||||||
|
integer :: idx(0:Ndet)
|
||||||
|
BEGIN_DOC
|
||||||
|
! <key|O1(alpha) - O1(beta)|psi> for the various Nstates
|
||||||
|
! and O1 is a ONE BODY OPERATOR
|
||||||
|
! array is the array of the mono electronic operator
|
||||||
|
! on the MO basis
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
ASSERT (Nint > 0)
|
||||||
|
ASSERT (N_int == Nint)
|
||||||
|
ASSERT (Nstate > 0)
|
||||||
|
ASSERT (Ndet > 0)
|
||||||
|
ASSERT (Ndet_max >= Ndet)
|
||||||
|
i_H_psi_array = 0.d0
|
||||||
|
call filter_connected_mono(keys,key,Nint,Ndet,idx)
|
||||||
|
do ii=1,idx(0)
|
||||||
|
i = idx(ii)
|
||||||
|
!DEC$ FORCEINLINE
|
||||||
|
call i_O1_j_alpha_beta(array,keys(1,1,i),key,Nint,hij)
|
||||||
|
do j = 1, Nstate
|
||||||
|
i_H_psi_array(j) = i_H_psi_array(j) + coef(i,j)*hij
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine i_O1_j_alpha_beta(array,key_i,key_j,Nint,hij)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Returns <i|O1(alpha) - O1(beta)|j> where i and j are determinants
|
||||||
|
! and O1 is a ONE BODY OPERATOR
|
||||||
|
! array is the array of the mono electronic operator
|
||||||
|
! on the MO basis
|
||||||
|
END_DOC
|
||||||
|
integer, intent(in) :: Nint
|
||||||
|
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
|
||||||
|
double precision, intent(out) :: hij
|
||||||
|
double precision, intent(in) :: array(mo_tot_num_align,mo_tot_num)
|
||||||
|
|
||||||
|
integer :: exc(0:2,2,2)
|
||||||
|
integer :: degree
|
||||||
|
integer :: m,p
|
||||||
|
double precision :: diag_O1_mat_elem_alpha_beta, phase
|
||||||
|
|
||||||
|
ASSERT (Nint > 0)
|
||||||
|
ASSERT (Nint == N_int)
|
||||||
|
ASSERT (sum(popcnt(key_i(:,1))) == elec_alpha_num)
|
||||||
|
ASSERT (sum(popcnt(key_i(:,2))) == elec_beta_num)
|
||||||
|
ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num)
|
||||||
|
ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
|
||||||
|
|
||||||
|
hij = 0.d0
|
||||||
|
!DEC$ FORCEINLINE
|
||||||
|
call get_excitation_degree(key_i,key_j,degree,Nint)
|
||||||
|
select case (degree)
|
||||||
|
case (2)
|
||||||
|
hij = 0.d0
|
||||||
|
case (1)
|
||||||
|
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
|
||||||
|
if (exc(0,1,1) == 1) then
|
||||||
|
! Mono alpha
|
||||||
|
m = exc(1,1,1)
|
||||||
|
p = exc(1,2,1)
|
||||||
|
hij = phase* array(m,p)
|
||||||
|
else
|
||||||
|
! Mono beta
|
||||||
|
m = exc(1,1,2)
|
||||||
|
p = exc(1,2,2)
|
||||||
|
hij = -phase* array(m,p)
|
||||||
|
endif
|
||||||
|
|
||||||
|
case (0)
|
||||||
|
hij = diag_O1_mat_elem_alpha_beta(array,key_i,Nint)
|
||||||
|
end select
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
double precision function diag_O1_mat_elem_alpha_beta(array,det_in,Nint)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Computes <i|O1(alpha) -O1(beta)|i>
|
||||||
|
END_DOC
|
||||||
|
integer,intent(in) :: Nint
|
||||||
|
integer(bit_kind),intent(in) :: det_in(Nint,2)
|
||||||
|
double precision, intent(in) :: array(mo_tot_num_align,mo_tot_num)
|
||||||
|
|
||||||
|
integer :: i, ispin,tmp
|
||||||
|
integer :: occ_det(Nint*bit_kind_size,2)
|
||||||
|
|
||||||
|
ASSERT (Nint > 0)
|
||||||
|
ASSERT (sum(popcnt(det_in(:,1))) == elec_alpha_num)
|
||||||
|
ASSERT (sum(popcnt(det_in(:,2))) == elec_beta_num)
|
||||||
|
|
||||||
|
call bitstring_to_list(det_in(1,1), occ_det(1,1), tmp, Nint)
|
||||||
|
call bitstring_to_list(det_in(1,2), occ_det(1,2), tmp, Nint)
|
||||||
|
diag_O1_mat_elem_alpha_beta = 0.d0
|
||||||
|
ispin = 1
|
||||||
|
do i = 1, elec_num_tab(ispin)
|
||||||
|
diag_O1_mat_elem_alpha_beta += array(occ_det(i,ispin),occ_det(i,ispin))
|
||||||
|
enddo
|
||||||
|
ispin = 2
|
||||||
|
do i = 1, elec_num_tab(ispin)
|
||||||
|
diag_O1_mat_elem_alpha_beta -= array(occ_det(i,ispin),occ_det(i,ispin))
|
||||||
|
enddo
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine filter_connected_mono(key1,key2,Nint,sze,idx)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Filters out the determinants that are not connected through PURE
|
||||||
|
!
|
||||||
|
! MONO EXCITATIONS OPERATORS (a^{\dagger}j a_i)
|
||||||
|
!
|
||||||
|
! returns the array idx which contains the index of the
|
||||||
|
!
|
||||||
|
! determinants in the array key1 that interact
|
||||||
|
!
|
||||||
|
! via some PURE MONO EXCITATIONS OPERATORS
|
||||||
|
!
|
||||||
|
! idx(0) is the number of determinants that interact with key1
|
||||||
|
END_DOC
|
||||||
|
integer, intent(in) :: Nint, sze
|
||||||
|
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
|
||||||
|
integer(bit_kind), intent(in) :: key2(Nint,2)
|
||||||
|
integer, intent(out) :: idx(0:sze)
|
||||||
|
|
||||||
|
integer :: i,j,l
|
||||||
|
integer :: degree_x2
|
||||||
|
|
||||||
|
ASSERT (Nint > 0)
|
||||||
|
ASSERT (sze >= 0)
|
||||||
|
|
||||||
|
l=1
|
||||||
|
|
||||||
|
if (Nint==1) then
|
||||||
|
|
||||||
|
!DIR$ LOOP COUNT (1000)
|
||||||
|
do i=1,sze
|
||||||
|
degree_x2 = popcnt( xor( key1(1,1,i), key2(1,1))) &
|
||||||
|
+ popcnt( xor( key1(1,2,i), key2(1,2)))
|
||||||
|
if (degree_x2 > 3) then
|
||||||
|
cycle
|
||||||
|
else
|
||||||
|
idx(l) = i
|
||||||
|
l = l+1
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
|
||||||
|
else if (Nint==2) then
|
||||||
|
|
||||||
|
!DIR$ LOOP COUNT (1000)
|
||||||
|
do i=1,sze
|
||||||
|
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||||
|
popcnt(xor( key1(2,1,i), key2(2,1))) + &
|
||||||
|
popcnt(xor( key1(1,2,i), key2(1,2))) + &
|
||||||
|
popcnt(xor( key1(2,2,i), key2(2,2)))
|
||||||
|
if (degree_x2 > 3) then
|
||||||
|
cycle
|
||||||
|
else
|
||||||
|
idx(l) = i
|
||||||
|
l = l+1
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
|
||||||
|
else if (Nint==3) then
|
||||||
|
|
||||||
|
!DIR$ LOOP COUNT (1000)
|
||||||
|
do i=1,sze
|
||||||
|
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||||
|
popcnt(xor( key1(1,2,i), key2(1,2))) + &
|
||||||
|
popcnt(xor( key1(2,1,i), key2(2,1))) + &
|
||||||
|
popcnt(xor( key1(2,2,i), key2(2,2))) + &
|
||||||
|
popcnt(xor( key1(3,1,i), key2(3,1))) + &
|
||||||
|
popcnt(xor( key1(3,2,i), key2(3,2)))
|
||||||
|
if (degree_x2 > 3) then
|
||||||
|
cycle
|
||||||
|
else
|
||||||
|
idx(l) = i
|
||||||
|
l = l+1
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
!DIR$ LOOP COUNT (1000)
|
||||||
|
do i=1,sze
|
||||||
|
degree_x2 = 0
|
||||||
|
!DEC$ LOOP COUNT MIN(4)
|
||||||
|
do j=1,Nint
|
||||||
|
degree_x2 = degree_x2+ popcnt(xor( key1(j,1,i), key2(j,1))) +&
|
||||||
|
popcnt(xor( key1(j,2,i), key2(j,2)))
|
||||||
|
if (degree_x2 > 3) then
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
if (degree_x2 <= 3) then
|
||||||
|
idx(l) = i
|
||||||
|
l = l+1
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
|
||||||
|
endif
|
||||||
|
idx(0) = l-1
|
||||||
|
end
|
||||||
|
|
@ -60,6 +60,18 @@ END_PROVIDER
|
|||||||
enddo
|
enddo
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, psi_selectors_diag_h_mat, (psi_selectors_size) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Diagonal elements of the H matrix for each selectors
|
||||||
|
END_DOC
|
||||||
|
integer :: i
|
||||||
|
double precision :: diag_H_mat_elem
|
||||||
|
do i = 1, N_det_selectors
|
||||||
|
psi_selectors_diag_h_mat(i) = diag_H_mat_elem(psi_selectors(1,1,i),N_int)
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer(bit_kind), psi_selectors_ab, (N_int,2,psi_selectors_size) ]
|
BEGIN_PROVIDER [ integer(bit_kind), psi_selectors_ab, (N_int,2,psi_selectors_size) ]
|
||||||
&BEGIN_PROVIDER [ double precision, psi_selectors_coef_ab, (psi_selectors_size,N_states) ]
|
&BEGIN_PROVIDER [ double precision, psi_selectors_coef_ab, (psi_selectors_size,N_states) ]
|
||||||
|
0
src/Selectors_no_sorted/ASSUMPTIONS.rst
Normal file
0
src/Selectors_no_sorted/ASSUMPTIONS.rst
Normal file
8
src/Selectors_no_sorted/Makefile
Normal file
8
src/Selectors_no_sorted/Makefile
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
default: all
|
||||||
|
|
||||||
|
# Define here all new external source files and objects.Don't forget to prefix the
|
||||||
|
# object files with IRPF90_temp/
|
||||||
|
SRC=
|
||||||
|
OBJ=
|
||||||
|
|
||||||
|
include $(QPACKAGE_ROOT)/src/Makefile.common
|
1
src/Selectors_no_sorted/NEEDED_MODULES
Normal file
1
src/Selectors_no_sorted/NEEDED_MODULES
Normal file
@ -0,0 +1 @@
|
|||||||
|
AOs BiInts Bitmask Dets Electrons Ezfio_files MonoInts MOs Nuclei Output Utils
|
4
src/Selectors_no_sorted/README.rst
Normal file
4
src/Selectors_no_sorted/README.rst
Normal file
@ -0,0 +1,4 @@
|
|||||||
|
==========================
|
||||||
|
Selectors_no_sorted Module
|
||||||
|
==========================
|
||||||
|
|
79
src/Selectors_no_sorted/e_corr_selectors.irp.f
Normal file
79
src/Selectors_no_sorted/e_corr_selectors.irp.f
Normal file
@ -0,0 +1,79 @@
|
|||||||
|
|
||||||
|
use bitmasks
|
||||||
|
BEGIN_PROVIDER [integer, exc_degree_per_selectors, (N_det_selectors)]
|
||||||
|
&BEGIN_PROVIDER [integer, double_index_selectors, (N_det_selectors)]
|
||||||
|
&BEGIN_PROVIDER [integer, n_double_selectors]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! degree of excitation respect to Hartree Fock for the wave function
|
||||||
|
!
|
||||||
|
! for the all the selectors determinants
|
||||||
|
!
|
||||||
|
! double_index_selectors = list of the index of the double excitations
|
||||||
|
!
|
||||||
|
! n_double_selectors = number of double excitations in the selectors determinants
|
||||||
|
END_DOC
|
||||||
|
integer :: i,degree
|
||||||
|
n_double_selectors = 0
|
||||||
|
do i = 1, N_det_selectors
|
||||||
|
call get_excitation_degree(psi_selectors(1,1,i),ref_bitmask,degree,N_int)
|
||||||
|
exc_degree_per_selectors(i) = degree
|
||||||
|
if(degree==2)then
|
||||||
|
n_double_selectors += 1
|
||||||
|
double_index_selectors(n_double_selectors) =i
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER[double precision, coef_hf_selector]
|
||||||
|
&BEGIN_PROVIDER[double precision, inv_selectors_coef_hf]
|
||||||
|
&BEGIN_PROVIDER[double precision, inv_selectors_coef_hf_squared]
|
||||||
|
&BEGIN_PROVIDER[double precision, E_corr_per_selectors, (N_det_selectors)]
|
||||||
|
&BEGIN_PROVIDER[double precision, i_H_HF_per_selectors, (N_det_selectors)]
|
||||||
|
&BEGIN_PROVIDER[double precision, Delta_E_per_selector, (N_det_selectors)]
|
||||||
|
&BEGIN_PROVIDER[double precision, E_corr_double_only ]
|
||||||
|
&BEGIN_PROVIDER[double precision, E_corr_second_order ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! energy of correlation per determinant respect to the Hartree Fock determinant
|
||||||
|
!
|
||||||
|
! for the all the double excitations in the selectors determinants
|
||||||
|
!
|
||||||
|
! E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
||||||
|
!
|
||||||
|
! E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||||
|
!
|
||||||
|
! coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||||
|
END_DOC
|
||||||
|
PROVIDE ref_bitmask_energy psi_selectors ref_bitmask N_int psi_selectors
|
||||||
|
integer :: i,degree
|
||||||
|
double precision :: hij,diag_H_mat_elem
|
||||||
|
E_corr_double_only = 0.d0
|
||||||
|
E_corr_second_order = 0.d0
|
||||||
|
do i = 1, N_det_selectors
|
||||||
|
if(exc_degree_per_selectors(i)==2)then
|
||||||
|
call i_H_j(ref_bitmask,psi_selectors(1,1,i),N_int,hij)
|
||||||
|
i_H_HF_per_selectors(i) = hij
|
||||||
|
E_corr_per_selectors(i) = psi_selectors_coef(i,1) * hij
|
||||||
|
E_corr_double_only += E_corr_per_selectors(i)
|
||||||
|
E_corr_second_order += hij * hij /(ref_bitmask_energy - diag_H_mat_elem(psi_selectors(1,1,i),N_int))
|
||||||
|
elseif(exc_degree_per_selectors(i) == 0)then
|
||||||
|
coef_hf_selector = psi_selectors_coef(i,1)
|
||||||
|
E_corr_per_selectors(i) = -1000.d0
|
||||||
|
Delta_E_per_selector(i) = 0.d0
|
||||||
|
else
|
||||||
|
E_corr_per_selectors(i) = -1000.d0
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
if (dabs(coef_hf_selector) > 1.d-8) then
|
||||||
|
inv_selectors_coef_hf = 1.d0/coef_hf_selector
|
||||||
|
inv_selectors_coef_hf_squared = inv_selectors_coef_hf * inv_selectors_coef_hf
|
||||||
|
else
|
||||||
|
inv_selectors_coef_hf = 0.d0
|
||||||
|
inv_selectors_coef_hf_squared = 0.d0
|
||||||
|
endif
|
||||||
|
do i = 1,n_double_selectors
|
||||||
|
E_corr_per_selectors(double_index_selectors(i)) *=inv_selectors_coef_hf
|
||||||
|
enddo
|
||||||
|
E_corr_double_only = E_corr_double_only * inv_selectors_coef_hf
|
||||||
|
END_PROVIDER
|
156
src/Selectors_no_sorted/selectors.irp.f
Normal file
156
src/Selectors_no_sorted/selectors.irp.f
Normal file
@ -0,0 +1,156 @@
|
|||||||
|
|
||||||
|
use bitmasks
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer, psi_selectors_size ]
|
||||||
|
implicit none
|
||||||
|
psi_selectors_size = psi_det_size
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer, N_det_selectors]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! For Single reference wave functions, the number of selectors is 1 : the
|
||||||
|
! Hartree-Fock determinant
|
||||||
|
END_DOC
|
||||||
|
integer :: i
|
||||||
|
double precision :: norm
|
||||||
|
call write_time(output_dets)
|
||||||
|
norm = 0.d0
|
||||||
|
N_det_selectors = N_det
|
||||||
|
N_det_selectors = max(N_det_selectors,1)
|
||||||
|
call write_int(output_dets,N_det_selectors,'Number of selectors')
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer(bit_kind), psi_selectors, (N_int,2,psi_selectors_size) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, psi_selectors_coef, (psi_selectors_size,N_states) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Determinants on which we apply <i|H|psi> for perturbation.
|
||||||
|
END_DOC
|
||||||
|
integer :: i,k
|
||||||
|
|
||||||
|
do i=1,N_det_selectors
|
||||||
|
do k=1,N_int
|
||||||
|
psi_selectors(k,1,i) = psi_det(k,1,i)
|
||||||
|
psi_selectors(k,2,i) = psi_det(k,2,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
do k=1,N_states
|
||||||
|
do i=1,N_det_selectors
|
||||||
|
psi_selectors_coef(i,k) = psi_coef(i,k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, psi_selectors_diag_h_mat, (psi_selectors_size) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Diagonal elements of the H matrix for each selectors
|
||||||
|
END_DOC
|
||||||
|
integer :: i
|
||||||
|
double precision :: diag_H_mat_elem
|
||||||
|
do i = 1, N_det_selectors
|
||||||
|
psi_selectors_diag_h_mat(i) = diag_H_mat_elem(psi_selectors(1,1,i),N_int)
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer(bit_kind), psi_selectors_ab, (N_int,2,psi_selectors_size) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, psi_selectors_coef_ab, (psi_selectors_size,N_states) ]
|
||||||
|
&BEGIN_PROVIDER [ integer, psi_selectors_next_ab, (2,psi_selectors_size) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Determinants on which we apply <i|H|j>.
|
||||||
|
! They are sorted by the 3 highest electrons in the alpha part,
|
||||||
|
! then by the 3 highest electrons in the beta part to accelerate
|
||||||
|
! the research of connected determinants.
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,k
|
||||||
|
integer, allocatable :: iorder(:)
|
||||||
|
integer*8, allocatable :: bit_tmp(:)
|
||||||
|
integer*8, external :: det_search_key
|
||||||
|
|
||||||
|
allocate ( iorder(N_det_selectors), bit_tmp(N_det_selectors) )
|
||||||
|
|
||||||
|
! Sort alpha dets
|
||||||
|
! ---------------
|
||||||
|
|
||||||
|
integer(bit_kind) :: det_tmp(N_int)
|
||||||
|
|
||||||
|
do i=1,N_det_selectors
|
||||||
|
iorder(i) = i
|
||||||
|
call int_of_3_highest_electrons(psi_selectors(1,1,i),bit_tmp(i),N_int)
|
||||||
|
enddo
|
||||||
|
call i8sort(bit_tmp,iorder,N_det_selectors)
|
||||||
|
!DIR$ IVDEP
|
||||||
|
do i=1,N_det_selectors
|
||||||
|
do j=1,N_int
|
||||||
|
psi_selectors_ab(j,1,i) = psi_selectors(j,1,iorder(i))
|
||||||
|
psi_selectors_ab(j,2,i) = psi_selectors(j,2,iorder(i))
|
||||||
|
enddo
|
||||||
|
do k=1,N_states
|
||||||
|
psi_coef_sorted_ab(i,k) = psi_selectors_coef(iorder(i),k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! Find next alpha
|
||||||
|
! ---------------
|
||||||
|
|
||||||
|
integer :: next
|
||||||
|
|
||||||
|
next = N_det_selectors+1
|
||||||
|
psi_selectors_next_ab(1,N_det_selectors) = next
|
||||||
|
do i=N_det_selectors-1,1,-1
|
||||||
|
if (bit_tmp(i) /= bit_tmp(i+1)) then
|
||||||
|
next = i+1
|
||||||
|
endif
|
||||||
|
psi_selectors_next_ab(1,i) = next
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! Sort beta dets
|
||||||
|
! --------------
|
||||||
|
|
||||||
|
integer :: istart, iend
|
||||||
|
integer(bit_kind), allocatable :: psi_selectors_ab_temp (:,:)
|
||||||
|
|
||||||
|
allocate ( psi_selectors_ab_temp (N_int,N_det_selectors) )
|
||||||
|
do i=1,N_det_selectors
|
||||||
|
do j=1,N_int
|
||||||
|
psi_selectors_ab_temp(j,i) = psi_selectors_ab(j,2,i)
|
||||||
|
enddo
|
||||||
|
iorder(i) = i
|
||||||
|
call int_of_3_highest_electrons(psi_selectors_ab_temp(1,i),bit_tmp(i),N_int)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
istart=1
|
||||||
|
do while ( istart<N_det_selectors )
|
||||||
|
|
||||||
|
iend = psi_selectors_next_ab(1,istart)
|
||||||
|
call i8sort(bit_tmp(istart),iorder(istart),iend-istart)
|
||||||
|
!DIR$ IVDEP
|
||||||
|
do i=istart,iend-1
|
||||||
|
do j=1,N_int
|
||||||
|
psi_selectors_ab(j,2,i) = psi_selectors_ab_temp(j,iorder(i))
|
||||||
|
enddo
|
||||||
|
do k=1,N_states
|
||||||
|
psi_coef_sorted_ab(i,k) = psi_coef(iorder(i),k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
next = iend
|
||||||
|
psi_selectors_next_ab(2,iend-1) = next
|
||||||
|
do i=iend-2,1,-1
|
||||||
|
if (bit_tmp(i) /= bit_tmp(i+1)) then
|
||||||
|
next = i+1
|
||||||
|
endif
|
||||||
|
psi_selectors_next_ab(2,i) = next
|
||||||
|
enddo
|
||||||
|
|
||||||
|
istart = iend
|
||||||
|
enddo
|
||||||
|
|
||||||
|
deallocate(iorder, bit_tmp, psi_selectors_ab_temp)
|
||||||
|
|
||||||
|
END_PROVIDER
|
Loading…
Reference in New Issue
Block a user