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https://github.com/LCPQ/quantum_package
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Merge branch 'master' of github.com:LCPQ/quantum_package
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commit
59045f3f73
@ -13,8 +13,6 @@ initialization
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declarations
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decls_main
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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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finalization
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generate_psi_guess
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@ -25,8 +23,7 @@ deinit_thread
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skip
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init_main
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filter_integrals
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filterhole
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filterparticle
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filter2h2p
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""".split()
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class H_apply(object):
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@ -119,24 +116,13 @@ class H_apply(object):
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buffer = buffer.replace('$'+key, value)
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return buffer
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def unset_double_excitations(self):
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self["do_double_excitations"] = ".False."
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self["check_double_excitation"] = """
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check_double_excitation = .False.
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"""
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def set_filter_holes(self):
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self["filterhole"] = """
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if(iand(ibset(0_bit_kind,j),hole(k,other_spin)).eq.0_bit_kind ) then
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cycle
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endif
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"""
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def set_filter_particl(self):
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self["filterparticle"] = """
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if(iand(ibset(0_bit_kind,j_a),hole(k_a,other_spin)).eq.0_bit_kind ) then
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cycle
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endif
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def set_filter_2h_2p(self):
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self["filter2h2p"] = """
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! ! DIR$ FORCEINLINE
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if(is_a_two_holes_two_particles(key))cycle
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"""
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def set_perturbation(self,pert):
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if self.perturbation is not None:
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raise
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@ -179,14 +165,9 @@ 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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"""
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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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sum_norm_pert,sum_H_pert_diag,N_st,N_int)
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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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"""%(pert,)
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self.data["finalization"] = """
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"""
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self.data["copy_buffer"] = ""
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@ -26,6 +26,7 @@ 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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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 :: ib_jb_pairs(:,:)
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double precision :: diag_H_mat_elem
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@ -35,11 +36,6 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
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ifirst=1
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endif
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logical :: check_double_excitation
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check_double_excitation = .True.
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$initialization
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$omp_parallel
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@ -167,6 +163,7 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
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k = ishft(j_b-1,-bit_kind_shift)+1
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l = j_b-ishft(k-1,bit_kind_shift)-1
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key(k,other_spin) = ibset(key(k,other_spin),l)
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$filter2h2p
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key_idx += 1
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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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@ -215,6 +212,7 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
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k = ishft(j_b-1,-bit_kind_shift)+1
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l = j_b-ishft(k-1,bit_kind_shift)-1
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key(k,ispin) = ibset(key(k,ispin),l)
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$filter2h2p
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key_idx += 1
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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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@ -272,17 +270,12 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator,iproc $param
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integer :: kk,pp,other_spin,key_idx
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integer :: N_elec_in_key_hole_1(2),N_elec_in_key_part_1(2)
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integer :: N_elec_in_key_hole_2(2),N_elec_in_key_part_2(2)
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logical :: is_a_two_holes_two_particles
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integer, allocatable :: ia_ja_pairs(:,:,:)
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logical, allocatable :: array_pairs(:,:)
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double precision :: diag_H_mat_elem
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integer(omp_lock_kind), save :: lck, ifirst=0
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logical :: check_double_excitation
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check_double_excitation = .True.
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$check_double_excitation
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if (ifirst == 0) then
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ifirst=1
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!$ call omp_init_lock(lck)
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@ -340,12 +333,11 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator,iproc $param
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hole = key_in
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k = ishft(i_a-1,-bit_kind_shift)+1
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j = i_a-ishft(k-1,bit_kind_shift)-1
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$filterhole
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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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l_a = j_a-ishft(k_a-1,bit_kind_shift)-1
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$filterparticle
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hole(k_a,ispin) = ibset(hole(k_a,ispin),l_a)
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$filter2h2p
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key_idx += 1
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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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@ -1 +1 @@
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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
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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
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