mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-31 16:43:42 +02:00
Merge branch 'master' of github.com:LCPQ/quantum_package
This commit is contained in:
commit
cbc70ec1db
@ -16,6 +16,8 @@ keys_work
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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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||||||
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init_thread
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||||||
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deinit_thread
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""".split()
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""".split()
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|
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class H_apply(object):
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class H_apply(object):
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@ -42,7 +44,7 @@ class H_apply(object):
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!$OMP N_elec_in_key_hole_2,ia_ja_pairs,iproc) &
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!$OMP N_elec_in_key_hole_2,ia_ja_pairs,iproc) &
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||||||
!$OMP SHARED(key_in,N_int,elec_num_tab,mo_tot_num, &
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!$OMP SHARED(key_in,N_int,elec_num_tab,mo_tot_num, &
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||||||
!$OMP hole_1, particl_1, hole_2, particl_2, &
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!$OMP hole_1, particl_1, hole_2, particl_2, &
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!$OMP thresh,elec_alpha_num,i_generator)"""
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!$OMP elec_alpha_num,i_generator)"""
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s["omp_end_parallel"] = "!$OMP END PARALLEL"
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s["omp_end_parallel"] = "!$OMP END PARALLEL"
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s["omp_master"] = "!$OMP MASTER"
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s["omp_master"] = "!$OMP MASTER"
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s["omp_end_master"] = "!$OMP END MASTER"
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s["omp_end_master"] = "!$OMP END MASTER"
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@ -54,7 +56,7 @@ class H_apply(object):
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|
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s["generate_psi_guess"] = """
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s["generate_psi_guess"] = """
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! Sort H_jj to find the N_states lowest states
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! Sort H_jj to find the N_states lowest states
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integer :: i,k
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integer :: i
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integer, allocatable :: iorder(:)
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integer, allocatable :: iorder(:)
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double precision, allocatable :: H_jj(:)
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double precision, allocatable :: H_jj(:)
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double precision, external :: diag_h_mat_elem
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double precision, external :: diag_h_mat_elem
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@ -81,9 +83,6 @@ class H_apply(object):
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for k in s:
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for k in s:
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s[k] = ""
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s[k] = ""
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s["size_max"] = str(1024*128)
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s["size_max"] = str(1024*128)
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s["set_i_H_j_threshold"] = """
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thresh = H_apply_threshold
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"""
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s["copy_buffer"] = "call copy_h_apply_buffer_to_wf"
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s["copy_buffer"] = "call copy_h_apply_buffer_to_wf"
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self.data = s
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self.data = s
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@ -109,28 +108,41 @@ class H_apply(object):
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integer, intent(in) :: N_st,Nint
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integer, intent(in) :: N_st,Nint
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double precision, intent(inout) :: sum_e_2_pert_in(N_st)
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double precision, intent(inout) :: sum_e_2_pert_in(N_st)
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double precision, intent(inout) :: sum_norm_pert_in(N_st)
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double precision, intent(inout) :: sum_norm_pert_in(N_st)
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double precision, intent(inout) :: sum_H_pert_diag_in
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double precision, intent(inout) :: sum_H_pert_diag_in(N_st)
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double precision :: sum_e_2_pert(N_st)
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double precision :: sum_e_2_pert(N_st)
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double precision :: sum_norm_pert(N_st)
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double precision :: sum_norm_pert(N_st)
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double precision :: sum_H_pert_diag
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double precision :: sum_H_pert_diag(N_st)
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double precision :: e_2_pert_buffer(N_st,size_max)
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double precision, allocatable :: e_2_pert_buffer(:,:)
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double precision :: coef_pert_buffer(N_st,size_max)
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double precision, allocatable :: coef_pert_buffer(:,:)
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ASSERT (Nint == N_int)
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"""
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self.data["init_thread"] = """
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allocate (e_2_pert_buffer(N_st,size_max), coef_pert_buffer(N_st,size_max))
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do k=1,N_st
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sum_e_2_pert(k) = 0.d0
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sum_norm_pert(k) = 0.d0
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sum_H_pert_diag(k) = 0.d0
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enddo
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"""
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self.data["deinit_thread"] = """
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!$OMP CRITICAL
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do k=1,N_st
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sum_e_2_pert_in(k) = sum_e_2_pert_in(k) + sum_e_2_pert(k)
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sum_norm_pert_in(k) = sum_norm_pert_in(k) + sum_norm_pert(k)
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sum_H_pert_diag_in(k) = sum_H_pert_diag_in(k) + sum_H_pert_diag(k)
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enddo
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!$OMP END CRITICAL
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deallocate (e_2_pert_buffer, coef_pert_buffer)
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"""
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"""
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self.data["size_max"] = "256"
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self.data["size_max"] = "256"
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self.data["initialization"] = """
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self.data["initialization"] = """
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sum_e_2_pert = sum_e_2_pert_in
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sum_norm_pert = sum_norm_pert_in
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sum_H_pert_diag = sum_H_pert_diag_in
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PROVIDE CI_electronic_energy psi_selectors_coef psi_selectors
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PROVIDE CI_electronic_energy psi_selectors_coef psi_selectors
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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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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,Nint)
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sum_norm_pert,sum_H_pert_diag,N_st,N_int)
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"""%(pert,)
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"""%(pert,)
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self.data["finalization"] = """
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self.data["finalization"] = """
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sum_e_2_pert_in = sum_e_2_pert
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sum_norm_pert_in = sum_norm_pert
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sum_H_pert_diag_in = sum_H_pert_diag
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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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self.data["generate_psi_guess"] = ""
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self.data["generate_psi_guess"] = ""
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@ -140,17 +152,19 @@ class H_apply(object):
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self.data["decls_main"] = """ integer, intent(in) :: N_st
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self.data["decls_main"] = """ integer, intent(in) :: N_st
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double precision, intent(inout):: pt2(N_st)
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double precision, intent(inout):: pt2(N_st)
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double precision, intent(inout):: norm_pert(N_st)
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double precision, intent(inout):: norm_pert(N_st)
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double precision, intent(inout):: H_pert_diag
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double precision, intent(inout):: H_pert_diag(N_st)
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PROVIDE CI_electronic_energy N_det_generators key_pattern_not_in_ref
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PROVIDE CI_electronic_energy N_det_generators key_pattern_not_in_ref
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pt2 = 0.d0
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do k=1,N_st
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norm_pert = 0.d0
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pt2(k) = 0.d0
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H_pert_diag = 0.d0
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norm_pert(k) = 0.d0
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H_pert_diag(k) = 0.d0
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enddo
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"""
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"""
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if self.openmp:
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if self.openmp:
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self.data["omp_parallel"] += """&
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self.data["omp_parallel"] += """&
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!$OMP SHARED(N_st,Nint) PRIVATE(e_2_pert_buffer,coef_pert_buffer) &
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!$OMP SHARED(N_st) PRIVATE(e_2_pert_buffer,coef_pert_buffer) &
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!$OMP REDUCTION(+:sum_e_2_pert, sum_norm_pert, sum_H_pert_diag)"""
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!$OMP PRIVATE(sum_e_2_pert, sum_norm_pert, sum_H_pert_diag)"""
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def set_selection_pt2(self,pert):
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def set_selection_pt2(self,pert):
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if self.selection_pt2 is not None:
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if self.selection_pt2 is not None:
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@ -163,7 +177,7 @@ class H_apply(object):
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call copy_h_apply_buffer_to_wf
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call copy_h_apply_buffer_to_wf
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selection_criterion_min = selection_criterion_min*0.1d0
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selection_criterion_min = selection_criterion_min*0.1d0
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selection_criterion = selection_criterion_min
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selection_criterion = selection_criterion_min
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call remove_small_contributions
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!call remove_small_contributions
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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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e_2_pert_buffer = 0.d0
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e_2_pert_buffer = 0.d0
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@ -6,8 +6,6 @@
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|
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QPACKAGE_ROOT=${PWD}
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QPACKAGE_ROOT=${PWD}
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IRPF90=$(which irpf90)
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|
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if [[ -z ${IRPF90} ]] ;
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if [[ -z ${IRPF90} ]] ;
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then
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then
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make irpf90
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make irpf90
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@ -143,7 +143,8 @@ end
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subroutine repeat_excitation(key_in,key_1,key_2,i_ok,Nint)
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subroutine repeat_excitation(key_in,key_1,key_2,i_ok,Nint)
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use bitmasks
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use bitmasks
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implicit none
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implicit none
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integer(bit_kind), intent(in) :: key_in(Nint,2),key_1(Nint,2),key_2(Nint,2),Nint
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integer(bit_kind), intent(in) :: key_in(Nint,2),key_1(Nint,2),key_2(Nint,2)
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integer :: Nint
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integer,intent(out) :: i_ok
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integer,intent(out) :: i_ok
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integer :: ispin,i_hole,k_hole,j_hole,i_particl,k_particl,j_particl,i_trou,degree,exc(0:2,2,2)
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integer :: ispin,i_hole,k_hole,j_hole,i_particl,k_particl,j_particl,i_trou,degree,exc(0:2,2,2)
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double precision :: phase
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double precision :: phase
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@ -14,8 +14,7 @@ subroutine H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st
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implicit none
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implicit none
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character*(64), intent(in) :: perturbation
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character*(64), intent(in) :: perturbation
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integer, intent(in) :: N_st
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integer, intent(in) :: N_st
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double precision, intent(inout):: pt2(N_st), norm_pert(N_st)
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double precision, intent(inout):: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st)
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double precision,intent(inout) :: H_pert_diag
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|
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BEGIN_SHELL [ /usr/bin/env python ]
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BEGIN_SHELL [ /usr/bin/env python ]
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from perturbation import perturbations
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from perturbation import perturbations
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@ -8,6 +8,12 @@ Documentation
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.. Do not edit this section. It was auto-generated from the
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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.. NEEDED_MODULES file.
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|
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|
`h_apply_cisd_selection <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f#L13>`_
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|
Undocumented
|
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|
|
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|
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/cisd_selection.irp.f#L1>`_
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||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
Needed Modules
|
Needed Modules
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||||||
|
@ -3,27 +3,25 @@ program cisd
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integer :: i,k
|
integer :: i,k
|
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|
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|
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double precision, allocatable :: pt2(:), norm_pert(:)
|
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
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double precision :: H_pert_diag, E_old
|
|
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integer :: N_st, iter
|
integer :: N_st, iter
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character*(64) :: perturbation
|
character*(64) :: perturbation
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N_st = N_states
|
N_st = N_states
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allocate (pt2(N_st), norm_pert(N_st))
|
allocate (pt2(N_st), norm_pert(N_st), H_pert_diag(N_st))
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|
|
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pt2 = 1.d0
|
pt2 = 1.d0
|
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perturbation = "epstein_nesbet"
|
perturbation = "epstein_nesbet"
|
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do while (maxval(abs(pt2(1:N_st))) > 1.d-6)
|
do while (maxval(abs(pt2(1:N_st))) > 1.d-6)
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E_old = CI_energy(1)
|
|
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call H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st)
|
call H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st)
|
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call diagonalize_CI
|
call diagonalize_CI
|
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print *, 'N_det = ', N_det
|
print *, 'N_det = ', N_det
|
||||||
print *, 'N_states = ', N_states
|
print *, 'N_states = ', N_states
|
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print *, 'PT2 = ', pt2
|
print *, 'PT2 = ', pt2
|
||||||
print *, 'E = ', E_old
|
print *, 'E = ', CI_energy
|
||||||
print *, 'E+PT2 = ', E_old+pt2
|
print *, 'E+PT2 = ', CI_energy+pt2
|
||||||
if (abort_all) then
|
if (abort_all) then
|
||||||
exit
|
exit
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
deallocate(pt2,norm_pert)
|
deallocate(pt2,norm_pert,H_pert_diag)
|
||||||
end
|
end
|
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|
@ -19,7 +19,7 @@ BEGIN_PROVIDER [ logical, H_apply_buffer_allocated ]
|
|||||||
! Uninitialized. Filled by H_apply subroutines.
|
! Uninitialized. Filled by H_apply subroutines.
|
||||||
END_DOC
|
END_DOC
|
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integer :: iproc, sze
|
integer :: iproc, sze
|
||||||
sze = 10
|
sze = 100
|
||||||
if (.not.associated(H_apply_buffer)) then
|
if (.not.associated(H_apply_buffer)) then
|
||||||
allocate(H_apply_buffer(0:nproc-1))
|
allocate(H_apply_buffer(0:nproc-1))
|
||||||
iproc = 0
|
iproc = 0
|
||||||
|
@ -14,31 +14,33 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
|
|||||||
integer(bit_kind),allocatable :: keys_out(:,:,:)
|
integer(bit_kind),allocatable :: keys_out(:,:,:)
|
||||||
integer(bit_kind), intent(in) :: hole_1(N_int,2), particl_1(N_int,2)
|
integer(bit_kind), intent(in) :: hole_1(N_int,2), particl_1(N_int,2)
|
||||||
integer(bit_kind), intent(in) :: hole_2(N_int,2), particl_2(N_int,2)
|
integer(bit_kind), intent(in) :: hole_2(N_int,2), particl_2(N_int,2)
|
||||||
integer(bit_kind) :: hole_save(N_int,2)
|
integer(bit_kind), allocatable :: hole_save(:,:)
|
||||||
integer(bit_kind) :: key(N_int,2),hole(N_int,2), particle(N_int,2)
|
integer(bit_kind), allocatable :: key(:,:),hole(:,:), particle(:,:)
|
||||||
integer(bit_kind) :: hole_tmp(N_int,2), particle_tmp(N_int,2)
|
integer(bit_kind), allocatable :: hole_tmp(:,:), particle_tmp(:,:)
|
||||||
integer :: ii,i,jj,j,k,ispin,l
|
integer :: ii,i,jj,j,k,ispin,l
|
||||||
integer :: occ_particle(N_int*bit_kind_size,2)
|
integer, allocatable :: occ_particle(:,:), occ_hole(:,:)
|
||||||
integer :: occ_hole(N_int*bit_kind_size,2)
|
integer, allocatable :: occ_particle_tmp(:,:), occ_hole_tmp(:,:)
|
||||||
integer :: occ_particle_tmp(N_int*bit_kind_size,2)
|
|
||||||
integer :: occ_hole_tmp(N_int*bit_kind_size,2)
|
|
||||||
integer :: kk,pp,other_spin,key_idx
|
integer :: kk,pp,other_spin,key_idx
|
||||||
integer :: N_elec_in_key_hole_1(2),N_elec_in_key_part_1(2)
|
integer :: N_elec_in_key_hole_1(2),N_elec_in_key_part_1(2)
|
||||||
integer :: N_elec_in_key_hole_2(2),N_elec_in_key_part_2(2)
|
integer :: N_elec_in_key_hole_2(2),N_elec_in_key_part_2(2)
|
||||||
|
|
||||||
double precision :: mo_bielec_integral, thresh
|
double precision :: mo_bielec_integral
|
||||||
integer, allocatable :: ia_ja_pairs(:,:,:)
|
integer, allocatable :: ia_ja_pairs(:,:,:)
|
||||||
double precision :: diag_H_mat_elem
|
double precision :: diag_H_mat_elem
|
||||||
integer :: iproc
|
integer :: iproc
|
||||||
|
PROVIDE H_apply_threshold
|
||||||
$set_i_H_j_threshold
|
|
||||||
|
|
||||||
$initialization
|
$initialization
|
||||||
|
|
||||||
iproc = 0
|
iproc = 0
|
||||||
$omp_parallel
|
$omp_parallel
|
||||||
!$ iproc = omp_get_thread_num()
|
!$ iproc = omp_get_thread_num()
|
||||||
allocate (keys_out(N_int,2,size_max))
|
allocate (keys_out(N_int,2,size_max), hole_save(N_int,2), &
|
||||||
|
key(N_int,2),hole(N_int,2), particle(N_int,2), hole_tmp(N_int,2),&
|
||||||
|
particle_tmp(N_int,2), occ_particle(N_int*bit_kind_size,2), &
|
||||||
|
occ_hole(N_int*bit_kind_size,2), occ_particle_tmp(N_int*bit_kind_size,2),&
|
||||||
|
occ_hole_tmp(N_int*bit_kind_size,2))
|
||||||
|
$init_thread
|
||||||
|
|
||||||
!print*,'key_in !!'
|
!print*,'key_in !!'
|
||||||
!call print_key(key_in)
|
!call print_key(key_in)
|
||||||
@ -142,7 +144,6 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
|
|||||||
j_b = occ_particle_tmp(jjj,other_spin)
|
j_b = occ_particle_tmp(jjj,other_spin)
|
||||||
ASSERT (j_b > 0)
|
ASSERT (j_b > 0)
|
||||||
ASSERT (j_b <= mo_tot_num)
|
ASSERT (j_b <= mo_tot_num)
|
||||||
if(dabs( mo_bielec_integral(j_a,j_b,i_a,i_b))<thresh)cycle
|
|
||||||
key = hole
|
key = hole
|
||||||
k = ishft(j_b-1,-bit_kind_shift)+1
|
k = ishft(j_b-1,-bit_kind_shift)+1
|
||||||
l = j_b-ishft(k-1,bit_kind_shift)-1
|
l = j_b-ishft(k-1,bit_kind_shift)-1
|
||||||
@ -179,7 +180,6 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
|
|||||||
ASSERT (j_b > 0)
|
ASSERT (j_b > 0)
|
||||||
ASSERT (j_b <= mo_tot_num)
|
ASSERT (j_b <= mo_tot_num)
|
||||||
if (j_b <= j_a) cycle
|
if (j_b <= j_a) cycle
|
||||||
if(dabs( mo_bielec_integral(j_a,j_b,i_b,i_a))<thresh)cycle
|
|
||||||
key = hole
|
key = hole
|
||||||
k = ishft(j_b-1,-bit_kind_shift)+1
|
k = ishft(j_b-1,-bit_kind_shift)+1
|
||||||
l = j_b-ishft(k-1,bit_kind_shift)-1
|
l = j_b-ishft(k-1,bit_kind_shift)-1
|
||||||
@ -205,7 +205,13 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
|
|||||||
$omp_enddo
|
$omp_enddo
|
||||||
enddo ! ispin
|
enddo ! ispin
|
||||||
$keys_work
|
$keys_work
|
||||||
deallocate (keys_out,ia_ja_pairs)
|
$deinit_thread
|
||||||
|
deallocate (ia_ja_pairs, &
|
||||||
|
keys_out, hole_save, &
|
||||||
|
key,hole, particle, hole_tmp,&
|
||||||
|
particle_tmp, occ_particle, &
|
||||||
|
occ_hole, occ_particle_tmp,&
|
||||||
|
occ_hole_tmp)
|
||||||
$omp_end_parallel
|
$omp_end_parallel
|
||||||
$finalization
|
$finalization
|
||||||
abort_here = abort_all
|
abort_here = abort_all
|
||||||
@ -224,34 +230,35 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator $parameters
|
|||||||
$declarations
|
$declarations
|
||||||
integer ,intent(in) :: i_generator
|
integer ,intent(in) :: i_generator
|
||||||
integer(bit_kind),intent(in) :: key_in(N_int,2)
|
integer(bit_kind),intent(in) :: key_in(N_int,2)
|
||||||
|
integer(bit_kind),intent(in) :: hole_1(N_int,2), particl_1(N_int,2)
|
||||||
integer(bit_kind),allocatable :: keys_out(:,:,:)
|
integer(bit_kind),allocatable :: keys_out(:,:,:)
|
||||||
integer(bit_kind), intent(in) :: hole_1(N_int,2), particl_1(N_int,2)
|
integer(bit_kind),allocatable :: hole_save(:,:)
|
||||||
integer(bit_kind) :: hole_2(N_int,2), particl_2(N_int,2)
|
integer(bit_kind),allocatable :: key(:,:),hole(:,:), particle(:,:)
|
||||||
integer(bit_kind) :: hole_save(N_int,2)
|
integer(bit_kind),allocatable :: hole_tmp(:,:), particle_tmp(:,:)
|
||||||
integer(bit_kind) :: key(N_int,2),hole(N_int,2), particle(N_int,2)
|
integer(bit_kind),allocatable :: hole_2(:,:), particl_2(:,:)
|
||||||
integer(bit_kind) :: hole_tmp(N_int,2), particle_tmp(N_int,2)
|
|
||||||
integer :: ii,i,jj,j,k,ispin,l
|
integer :: ii,i,jj,j,k,ispin,l
|
||||||
integer :: occ_particle(N_int*bit_kind_size,2)
|
integer,allocatable :: occ_particle(:,:), occ_hole(:,:)
|
||||||
integer :: occ_hole(N_int*bit_kind_size,2)
|
integer,allocatable :: occ_particle_tmp(:,:), occ_hole_tmp(:,:)
|
||||||
integer :: occ_particle_tmp(N_int*bit_kind_size,2)
|
|
||||||
integer :: occ_hole_tmp(N_int*bit_kind_size,2)
|
|
||||||
integer :: kk,pp,other_spin,key_idx
|
integer :: kk,pp,other_spin,key_idx
|
||||||
integer :: N_elec_in_key_hole_1(2),N_elec_in_key_part_1(2)
|
integer :: N_elec_in_key_hole_1(2),N_elec_in_key_part_1(2)
|
||||||
integer :: N_elec_in_key_hole_2(2),N_elec_in_key_part_2(2)
|
integer :: N_elec_in_key_hole_2(2),N_elec_in_key_part_2(2)
|
||||||
|
|
||||||
double precision :: thresh
|
|
||||||
integer, allocatable :: ia_ja_pairs(:,:,:)
|
integer, allocatable :: ia_ja_pairs(:,:,:)
|
||||||
double precision :: diag_H_mat_elem
|
double precision :: diag_H_mat_elem
|
||||||
integer :: iproc
|
integer :: iproc
|
||||||
|
PROVIDE H_apply_threshold
|
||||||
$set_i_H_j_threshold
|
|
||||||
|
|
||||||
$initialization
|
$initialization
|
||||||
|
|
||||||
iproc = 0
|
iproc = 0
|
||||||
$omp_parallel
|
$omp_parallel
|
||||||
!$ iproc = omp_get_thread_num()
|
!$ iproc = omp_get_thread_num()
|
||||||
allocate (keys_out(N_int,2,size_max))
|
allocate (keys_out(N_int,2,size_max), hole_save(N_int,2), &
|
||||||
|
key(N_int,2),hole(N_int,2), particle(N_int,2), hole_tmp(N_int,2),&
|
||||||
|
particle_tmp(N_int,2), occ_particle(N_int*bit_kind_size,2), &
|
||||||
|
occ_hole(N_int*bit_kind_size,2), occ_particle_tmp(N_int*bit_kind_size,2),&
|
||||||
|
occ_hole_tmp(N_int*bit_kind_size,2))
|
||||||
|
$init_thread
|
||||||
!!!! First couple hole particle
|
!!!! First couple hole particle
|
||||||
do j = 1, N_int
|
do j = 1, N_int
|
||||||
hole(j,1) = iand(hole_1(j,1),key_in(j,1))
|
hole(j,1) = iand(hole_1(j,1),key_in(j,1))
|
||||||
@ -312,7 +319,13 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator $parameters
|
|||||||
$omp_enddo
|
$omp_enddo
|
||||||
enddo ! ispin
|
enddo ! ispin
|
||||||
$keys_work
|
$keys_work
|
||||||
deallocate (keys_out,ia_ja_pairs)
|
$deinit_thread
|
||||||
|
deallocate (ia_ja_pairs, &
|
||||||
|
keys_out, hole_save, &
|
||||||
|
key,hole, particle, hole_tmp,&
|
||||||
|
particle_tmp, occ_particle, &
|
||||||
|
occ_hole, occ_particle_tmp,&
|
||||||
|
occ_hole_tmp)
|
||||||
$omp_end_parallel
|
$omp_end_parallel
|
||||||
$finalization
|
$finalization
|
||||||
|
|
||||||
@ -330,20 +343,19 @@ subroutine $subroutine($params_main)
|
|||||||
$decls_main
|
$decls_main
|
||||||
|
|
||||||
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map N_det_reference psi_generators
|
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map N_det_reference psi_generators
|
||||||
integer :: i_generator
|
integer :: i_generator, k
|
||||||
|
|
||||||
print *, irp_here
|
|
||||||
do i_generator=1,N_det_generators
|
do i_generator=1,N_det_generators
|
||||||
call $subroutine_monoexc(psi_generators(1,1,i_generator), &
|
|
||||||
generators_bitmask(1,1,s_hole ,i_bitmask_gen), &
|
|
||||||
generators_bitmask(1,1,s_part ,i_bitmask_gen), &
|
|
||||||
i_generator $params_post)
|
|
||||||
call $subroutine_diexc(psi_generators(1,1,i_generator), &
|
call $subroutine_diexc(psi_generators(1,1,i_generator), &
|
||||||
generators_bitmask(1,1,d_hole1,i_bitmask_gen), &
|
generators_bitmask(1,1,d_hole1,i_bitmask_gen), &
|
||||||
generators_bitmask(1,1,d_part1,i_bitmask_gen), &
|
generators_bitmask(1,1,d_part1,i_bitmask_gen), &
|
||||||
generators_bitmask(1,1,d_hole2,i_bitmask_gen), &
|
generators_bitmask(1,1,d_hole2,i_bitmask_gen), &
|
||||||
generators_bitmask(1,1,d_part2,i_bitmask_gen), &
|
generators_bitmask(1,1,d_part2,i_bitmask_gen), &
|
||||||
i_generator $params_post)
|
i_generator $params_post)
|
||||||
|
call $subroutine_monoexc(psi_generators(1,1,i_generator), &
|
||||||
|
generators_bitmask(1,1,s_hole ,i_bitmask_gen), &
|
||||||
|
generators_bitmask(1,1,s_part ,i_bitmask_gen), &
|
||||||
|
i_generator $params_post)
|
||||||
if (abort_here) then
|
if (abort_here) then
|
||||||
exit
|
exit
|
||||||
endif
|
endif
|
||||||
|
@ -32,6 +32,9 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet,thresh)
|
|||||||
endif
|
endif
|
||||||
if (degree_x2 > 5) then
|
if (degree_x2 > 5) then
|
||||||
cycle
|
cycle
|
||||||
|
else
|
||||||
|
connected_to_ref = i
|
||||||
|
return
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
@ -64,6 +67,9 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet,thresh)
|
|||||||
endif
|
endif
|
||||||
if (degree_x2 > 5) then
|
if (degree_x2 > 5) then
|
||||||
cycle
|
cycle
|
||||||
|
else
|
||||||
|
connected_to_ref = i
|
||||||
|
return
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
@ -101,6 +107,9 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet,thresh)
|
|||||||
endif
|
endif
|
||||||
if (degree_x2 > 5) then
|
if (degree_x2 > 5) then
|
||||||
cycle
|
cycle
|
||||||
|
else
|
||||||
|
connected_to_ref = i
|
||||||
|
return
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
@ -140,6 +149,9 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet,thresh)
|
|||||||
endif
|
endif
|
||||||
if (degree_x2 > 5) then
|
if (degree_x2 > 5) then
|
||||||
cycle
|
cycle
|
||||||
|
else
|
||||||
|
connected_to_ref = i
|
||||||
|
return
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
@ -374,8 +374,8 @@ end
|
|||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
! Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
||||||
END_DOC
|
END_DOC
|
||||||
davidson_criterion = 'both'
|
davidson_criterion = 'residual'
|
||||||
davidson_threshold = 1.d-8
|
davidson_threshold = 1.d-6
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
subroutine davidson_converged(energy,residual,wall,iterations,cpu,N_st,converged)
|
subroutine davidson_converged(energy,residual,wall,iterations,cpu,N_st,converged)
|
||||||
|
@ -57,18 +57,18 @@ END_PROVIDER
|
|||||||
ifirst = 1
|
ifirst = 1
|
||||||
psi_det = 0_bit_kind
|
psi_det = 0_bit_kind
|
||||||
psi_coef = 0.d0
|
psi_coef = 0.d0
|
||||||
|
|
||||||
integer :: i
|
|
||||||
do i=1,N_int
|
|
||||||
psi_det(i,1,1) = HF_bitmask(i,1)
|
|
||||||
psi_det(i,2,1) = HF_bitmask(i,2)
|
|
||||||
enddo
|
|
||||||
|
|
||||||
do i=1,N_states
|
|
||||||
psi_coef(i,i) = 1.d0
|
|
||||||
enddo
|
|
||||||
endif
|
endif
|
||||||
|
|
||||||
|
integer :: i
|
||||||
|
do i=1,N_int
|
||||||
|
psi_det(i,1,1) = HF_bitmask(i,1)
|
||||||
|
psi_det(i,2,1) = HF_bitmask(i,2)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do i=1,N_states
|
||||||
|
psi_coef(i,i) = 1.d0
|
||||||
|
enddo
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
@ -80,3 +80,54 @@ BEGIN_PROVIDER [ integer, N_det_reference ]
|
|||||||
N_det_reference = N_det
|
N_det_reference = N_det
|
||||||
ASSERT (N_det_reference > 0)
|
ASSERT (N_det_reference > 0)
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (N_det) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Contribution of determinants to the state-averaged density
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,k
|
||||||
|
double precision :: f
|
||||||
|
f = 1.d0/dble(N_states)
|
||||||
|
do i=1,N_det
|
||||||
|
psi_average_norm_contrib(i) = psi_coef(i,1)*psi_coef(i,1)*f
|
||||||
|
enddo
|
||||||
|
do k=2,N_states
|
||||||
|
do i=1,N_det
|
||||||
|
psi_average_norm_contrib(i) = psi_average_norm_contrib(i) + &
|
||||||
|
psi_coef(i,k)*psi_coef(i,k)*f
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted, (N_int,2,N_det) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, psi_coef_sorted, (N_det,N_states) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, psi_average_norm_contrib_sorted, (N_det) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Wave function sorted by determinants (state-averaged)
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,k
|
||||||
|
integer, allocatable :: iorder(:)
|
||||||
|
allocate ( iorder(N_det) )
|
||||||
|
do i=1,N_det
|
||||||
|
psi_average_norm_contrib_sorted(i) = -psi_average_norm_contrib(i)
|
||||||
|
iorder(i) = i
|
||||||
|
enddo
|
||||||
|
call dsort(psi_average_norm_contrib_sorted,iorder,N_det)
|
||||||
|
!DIR$ IVDEP
|
||||||
|
do i=1,N_det
|
||||||
|
do j=1,N_int
|
||||||
|
psi_det_sorted(j,1,i) = psi_det(j,1,iorder(i))
|
||||||
|
psi_det_sorted(j,2,i) = psi_det(j,2,iorder(i))
|
||||||
|
enddo
|
||||||
|
do k=1,N_states
|
||||||
|
psi_coef_sorted(i,k) = psi_coef(iorder(i),k)
|
||||||
|
enddo
|
||||||
|
psi_average_norm_contrib_sorted(i) = -psi_average_norm_contrib_sorted(i)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
deallocate(iorder)
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
@ -22,8 +22,12 @@ BEGIN_PROVIDER [ double precision, CI_energy, (N_states) ]
|
|||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
integer :: j
|
integer :: j
|
||||||
|
character*(8) :: st
|
||||||
|
call write_time(output_Dets)
|
||||||
do j=1,N_states
|
do j=1,N_states
|
||||||
CI_energy(j) = CI_electronic_energy(j) + nuclear_repulsion
|
CI_energy(j) = CI_electronic_energy(j) + nuclear_repulsion
|
||||||
|
write(st,'(I4)') j
|
||||||
|
call write_double(output_Dets,CI_energy(j),'Energy of state '//trim(st))
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
0
src/Full_CI/ASSUMPTIONS.rst
Normal file
0
src/Full_CI/ASSUMPTIONS.rst
Normal file
10
src/Full_CI/H_apply.irp.f
Normal file
10
src/Full_CI/H_apply.irp.f
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
use bitmasks
|
||||||
|
BEGIN_SHELL [ /usr/bin/env python ]
|
||||||
|
from generate_h_apply import *
|
||||||
|
|
||||||
|
s = H_apply("FCI",openmp=True)
|
||||||
|
s.set_selection_pt2("epstein_nesbet_2x2")
|
||||||
|
print s
|
||||||
|
|
||||||
|
END_SHELL
|
||||||
|
|
8
src/Full_CI/Makefile
Normal file
8
src/Full_CI/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/Full_CI/NEEDED_MODULES
Normal file
1
src/Full_CI/NEEDED_MODULES
Normal file
@ -0,0 +1 @@
|
|||||||
|
AOs BiInts Bitmask Dets Electrons Ezfio_files Generators_full Hartree_Fock MonoInts MOs Nuclei Output Selectors_full Utils Perturbation
|
39
src/Full_CI/README.rst
Normal file
39
src/Full_CI/README.rst
Normal file
@ -0,0 +1,39 @@
|
|||||||
|
==============
|
||||||
|
Full_CI Module
|
||||||
|
==============
|
||||||
|
|
||||||
|
Performs a perturbatively selected Full-CI.
|
||||||
|
|
||||||
|
Documentation
|
||||||
|
=============
|
||||||
|
|
||||||
|
.. Do not edit this section. It was auto-generated from the
|
||||||
|
.. NEEDED_MODULES file.
|
||||||
|
|
||||||
|
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/full_ci.irp.f#L1>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Needed Modules
|
||||||
|
==============
|
||||||
|
|
||||||
|
.. Do not edit this section. It was auto-generated from the
|
||||||
|
.. NEEDED_MODULES file.
|
||||||
|
|
||||||
|
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||||
|
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
|
||||||
|
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||||
|
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
|
||||||
|
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||||
|
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||||
|
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
|
||||||
|
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||||
|
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||||
|
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||||
|
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||||
|
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||||
|
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||||
|
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||||
|
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
|
||||||
|
|
28
src/Full_CI/full_ci.irp.f
Normal file
28
src/Full_CI/full_ci.irp.f
Normal file
@ -0,0 +1,28 @@
|
|||||||
|
program cisd
|
||||||
|
implicit none
|
||||||
|
integer :: i,k
|
||||||
|
|
||||||
|
|
||||||
|
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
|
||||||
|
integer :: N_st, degree
|
||||||
|
character*(64) :: perturbation
|
||||||
|
N_st = N_states
|
||||||
|
allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
|
||||||
|
|
||||||
|
pt2 = 1.d0
|
||||||
|
diag_algorithm = "Lapack"
|
||||||
|
do while (maxval(abs(pt2(1:N_st))) > 1.d-4)
|
||||||
|
call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
|
||||||
|
call diagonalize_CI
|
||||||
|
print *, 'N_det = ', N_det
|
||||||
|
print *, 'N_states = ', N_states
|
||||||
|
print *, 'PT2 = ', pt2
|
||||||
|
print *, 'E = ', CI_energy
|
||||||
|
print *, 'E+PT2 = ', CI_energy+pt2
|
||||||
|
print *, '-----'
|
||||||
|
if (abort_all) then
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
deallocate(pt2,norm_pert)
|
||||||
|
end
|
0
src/Generators_full/ASSUMPTIONS.rst
Normal file
0
src/Generators_full/ASSUMPTIONS.rst
Normal file
8
src/Generators_full/Makefile
Normal file
8
src/Generators_full/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_full/NEEDED_MODULES
Normal file
1
src/Generators_full/NEEDED_MODULES
Normal file
@ -0,0 +1 @@
|
|||||||
|
AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Utils
|
7
src/Generators_full/README.rst
Normal file
7
src/Generators_full/README.rst
Normal file
@ -0,0 +1,7 @@
|
|||||||
|
======================
|
||||||
|
Generators_full Module
|
||||||
|
======================
|
||||||
|
|
||||||
|
All the determinants of the wave function are generators. In this way, the Full CI
|
||||||
|
space is explored.
|
||||||
|
|
44
src/Generators_full/generators.irp.f
Normal file
44
src/Generators_full/generators.irp.f
Normal file
@ -0,0 +1,44 @@
|
|||||||
|
use bitmasks
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, generators_threshold ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Percentage of the norm of the state-averaged wave function to
|
||||||
|
! consider for the generators
|
||||||
|
END_DOC
|
||||||
|
generators_threshold = 0.97d0
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer, N_det_generators ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! For Single reference wave functions, the number of generators is 1 : the
|
||||||
|
! Hartree-Fock determinant
|
||||||
|
END_DOC
|
||||||
|
integer :: i
|
||||||
|
double precision :: norm
|
||||||
|
call write_time(output_dets)
|
||||||
|
norm = 0.d0
|
||||||
|
N_det_generators = N_det
|
||||||
|
do i=1,N_det
|
||||||
|
norm = norm + psi_average_norm_contrib_sorted(i)
|
||||||
|
if (norm > generators_threshold) then
|
||||||
|
N_det_generators = i-1
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
N_det_generators = max(N_det_generators,1)
|
||||||
|
call write_int(output_dets,N_det_generators,'Number of generators')
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! For Single reference wave functions, the generator is the
|
||||||
|
! Hartree-Fock determinant
|
||||||
|
END_DOC
|
||||||
|
psi_generators = psi_det_sorted
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
33
src/Generators_full/tests/Makefile
Normal file
33
src/Generators_full/tests/Makefile
Normal file
@ -0,0 +1,33 @@
|
|||||||
|
OPENMP =1
|
||||||
|
PROFILE =0
|
||||||
|
DEBUG = 0
|
||||||
|
|
||||||
|
IRPF90+= -I tests
|
||||||
|
|
||||||
|
REF_FILES=$(subst %.irp.f, %.ref, $(wildcard *.irp.f))
|
||||||
|
|
||||||
|
.PHONY: clean executables serial_tests parallel_tests
|
||||||
|
|
||||||
|
all: clean executables serial_tests parallel_tests
|
||||||
|
|
||||||
|
parallel_tests: $(REF_FILES)
|
||||||
|
@echo ; echo " ---- Running parallel tests ----" ; echo
|
||||||
|
@OMP_NUM_THREADS=10 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||||
|
|
||||||
|
serial_tests: $(REF_FILES)
|
||||||
|
@echo ; echo " ---- Running serial tests ----" ; echo
|
||||||
|
@OMP_NUM_THREADS=1 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||||
|
|
||||||
|
executables: $(wildcard *.irp.f) veryclean
|
||||||
|
$(MAKE) -C ..
|
||||||
|
|
||||||
|
%.ref: $(wildcard $(QPACKAGE_ROOT)/data/inputs/*.md5) executables
|
||||||
|
$(QPACKAGE_ROOT)/scripts/create_test_ref.sh $*
|
||||||
|
|
||||||
|
clean:
|
||||||
|
$(MAKE) -C .. clean
|
||||||
|
|
||||||
|
veryclean:
|
||||||
|
$(MAKE) -C .. veryclean
|
||||||
|
|
||||||
|
|
@ -1 +1 @@
|
|||||||
AOs Bitmask Electrons Ezfio_files MOs Nuclei Output Utils Hartree_Fock BiInts MonoInts MOGuess Dets DensityMatrix CISD Perturbation SingleRefMethod CISD_selected Selectors_full MP2
|
AOs Bitmask Electrons Ezfio_files MOs Nuclei Output Utils Hartree_Fock BiInts MonoInts MOGuess Dets DensityMatrix CISD Perturbation SingleRefMethod CISD_selected Selectors_full MP2 Generators_full Full_CI
|
||||||
|
@ -3,7 +3,7 @@ subroutine pt2_moller_plesset(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_s
|
|||||||
implicit none
|
implicit none
|
||||||
integer, intent(in) :: Nint,ndet,n_st
|
integer, intent(in) :: Nint,ndet,n_st
|
||||||
integer(bit_kind), intent(in) :: det_pert(Nint,2)
|
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
|
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)
|
double precision :: i_H_psi_array(N_st)
|
||||||
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
@ -21,7 +21,7 @@ subroutine pt2_moller_plesset(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_s
|
|||||||
double precision :: diag_H_mat_elem
|
double precision :: diag_H_mat_elem
|
||||||
integer :: exc(0:2,2,2)
|
integer :: exc(0:2,2,2)
|
||||||
integer :: degree
|
integer :: degree
|
||||||
double precision :: phase,delta_e
|
double precision :: phase,delta_e,h
|
||||||
integer :: h1,h2,p1,p2,s1,s2
|
integer :: h1,h2,p1,p2,s1,s2
|
||||||
ASSERT (Nint == N_int)
|
ASSERT (Nint == N_int)
|
||||||
ASSERT (Nint > 0)
|
ASSERT (Nint > 0)
|
||||||
@ -32,8 +32,9 @@ subroutine pt2_moller_plesset(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_s
|
|||||||
delta_e = 1.d0/delta_e
|
delta_e = 1.d0/delta_e
|
||||||
|
|
||||||
call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det,psi_selectors_size,n_st,i_H_psi_array)
|
call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det,psi_selectors_size,n_st,i_H_psi_array)
|
||||||
H_pert_diag = diag_H_mat_elem(det_pert,Nint)
|
h = diag_H_mat_elem(det_pert,Nint)
|
||||||
do i =1,n_st
|
do i =1,n_st
|
||||||
|
H_pert_diag(i) = h
|
||||||
c_pert(i) = i_H_psi_array(i) *delta_e
|
c_pert(i) = i_H_psi_array(i) *delta_e
|
||||||
e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
|
e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
|
||||||
enddo
|
enddo
|
||||||
|
@ -1,15 +1,15 @@
|
|||||||
subroutine pt2_epstein_nesbet(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_st)
|
subroutine pt2_epstein_nesbet(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
integer, intent(in) :: Nint,ndet,n_st
|
integer, intent(in) :: Nint,ndet,N_st
|
||||||
integer(bit_kind), intent(in) :: det_pert(Nint,2)
|
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
|
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)
|
double precision :: i_H_psi_array(N_st)
|
||||||
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
! compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||||
!
|
!
|
||||||
! for the various n_st states.
|
! for the various N_st states.
|
||||||
!
|
!
|
||||||
! c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> )
|
! c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> )
|
||||||
!
|
!
|
||||||
@ -18,14 +18,15 @@ subroutine pt2_epstein_nesbet(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_s
|
|||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
integer :: i,j
|
integer :: i,j
|
||||||
double precision :: diag_H_mat_elem
|
double precision :: diag_H_mat_elem, h
|
||||||
ASSERT (Nint == N_int)
|
ASSERT (Nint == N_int)
|
||||||
ASSERT (Nint > 0)
|
ASSERT (Nint > 0)
|
||||||
call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_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_pert_diag = diag_H_mat_elem(det_pert,Nint)
|
h = diag_H_mat_elem(det_pert,Nint)
|
||||||
do i =1,n_st
|
do i =1,N_st
|
||||||
if (dabs(CI_electronic_energy(i) - H_pert_diag) > 1.d-6) then
|
H_pert_diag(i) = h
|
||||||
c_pert(i) = i_H_psi_array(i) / (CI_electronic_energy(i) - H_pert_diag)
|
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_H_psi_array(i)
|
e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
|
||||||
else
|
else
|
||||||
c_pert(i) = 0.d0
|
c_pert(i) = 0.d0
|
||||||
@ -35,18 +36,18 @@ subroutine pt2_epstein_nesbet(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_s
|
|||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
subroutine pt2_epstein_nesbet_2x2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_st)
|
subroutine pt2_epstein_nesbet_2x2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
integer, intent(in) :: Nint,ndet,n_st
|
integer, intent(in) :: Nint,ndet,N_st
|
||||||
integer(bit_kind), intent(in) :: det_pert(Nint,2)
|
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
|
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)
|
double precision :: i_H_psi_array(N_st)
|
||||||
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
|
! compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
|
||||||
!
|
!
|
||||||
! for the various n_st states.
|
! for the various N_st states.
|
||||||
!
|
!
|
||||||
! e_2_pert(i) = 0.5 * (( <det_pert|H|det_pert> - E(i) ) - sqrt( ( <det_pert|H|det_pert> - E(i)) ^2 + 4 <psi(i)|H|det_pert>^2 )
|
! e_2_pert(i) = 0.5 * (( <det_pert|H|det_pert> - E(i) ) - sqrt( ( <det_pert|H|det_pert> - E(i)) ^2 + 4 <psi(i)|H|det_pert>^2 )
|
||||||
!
|
!
|
||||||
@ -55,13 +56,14 @@ subroutine pt2_epstein_nesbet_2x2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet
|
|||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
integer :: i,j
|
integer :: i,j
|
||||||
double precision :: diag_H_mat_elem,delta_e
|
double precision :: diag_H_mat_elem,delta_e, h
|
||||||
ASSERT (Nint == N_int)
|
ASSERT (Nint == N_int)
|
||||||
ASSERT (Nint > 0)
|
ASSERT (Nint > 0)
|
||||||
call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,n_st,i_H_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_pert_diag = diag_H_mat_elem(det_pert,Nint)
|
h = diag_H_mat_elem(det_pert,Nint)
|
||||||
do i =1,n_st
|
do i =1,N_st
|
||||||
delta_e = H_pert_diag - CI_electronic_energy(i)
|
H_pert_diag(i) = h
|
||||||
|
delta_e = h - CI_electronic_energy(i)
|
||||||
e_2_pert(i) = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * i_H_psi_array(i) * i_H_psi_array(i)))
|
e_2_pert(i) = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * i_H_psi_array(i) * i_H_psi_array(i)))
|
||||||
if (dabs(i_H_psi_array(i)) > 1.d-6) then
|
if (dabs(i_H_psi_array(i)) > 1.d-6) then
|
||||||
c_pert(i) = e_2_pert(i)/i_H_psi_array(i)
|
c_pert(i) = e_2_pert(i)/i_H_psi_array(i)
|
||||||
@ -72,19 +74,19 @@ subroutine pt2_epstein_nesbet_2x2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet
|
|||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
subroutine pt2_epstein_nesbet_SC2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_st)
|
subroutine pt2_epstein_nesbet_SC2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
integer, intent(in) :: Nint,ndet,n_st
|
integer, intent(in) :: Nint,ndet,N_st
|
||||||
integer(bit_kind), intent(in) :: det_pert(Nint,2)
|
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
|
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)
|
double precision :: i_H_psi_array(N_st)
|
||||||
integer :: idx_repeat(0:ndet)
|
integer :: idx_repeat(0:ndet)
|
||||||
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
! compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||||
!
|
!
|
||||||
! for the various n_st states,
|
! for the various N_st states,
|
||||||
!
|
!
|
||||||
! but with the correction in the denominator
|
! but with the correction in the denominator
|
||||||
!
|
!
|
||||||
@ -105,40 +107,41 @@ subroutine pt2_epstein_nesbet_SC2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet
|
|||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
integer :: i,j
|
integer :: i,j
|
||||||
double precision :: diag_H_mat_elem,accu_e_corr,hij
|
double precision :: diag_H_mat_elem,accu_e_corr,hij,h
|
||||||
ASSERT (Nint == N_int)
|
ASSERT (Nint == N_int)
|
||||||
ASSERT (Nint > 0)
|
ASSERT (Nint > 0)
|
||||||
call i_H_psi_SC2(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,n_st,i_H_psi_array,idx_repeat)
|
call i_H_psi_SC2(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array,idx_repeat)
|
||||||
accu_e_corr = 0.d0
|
accu_e_corr = 0.d0
|
||||||
do i = 1, idx_repeat(0)
|
do i = 1, idx_repeat(0)
|
||||||
call i_H_j(psi_selectors(1,1,idx_repeat(i)),det_pert,Nint,hij)
|
call i_H_j(psi_selectors(1,1,idx_repeat(i)),det_pert,Nint,hij)
|
||||||
accu_e_corr = accu_e_corr + hij * psi_selectors_coef(idx_repeat(i),1)
|
accu_e_corr = accu_e_corr + hij * psi_selectors_coef(idx_repeat(i),1)
|
||||||
enddo
|
enddo
|
||||||
accu_e_corr = accu_e_corr / psi_selectors_coef(1,1)
|
accu_e_corr = accu_e_corr / psi_selectors_coef(1,1)
|
||||||
H_pert_diag = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
|
h = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
|
||||||
do i =1,n_st
|
do i =1,N_st
|
||||||
|
H_pert_diag(i) = h
|
||||||
e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
|
e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
|
||||||
if (dabs(CI_electronic_energy(i) - H_pert_diag) > 1.d-6) then
|
if (dabs(CI_electronic_energy(i) - h) > 1.d-6) then
|
||||||
c_pert(i) = i_H_psi_array(i) / (CI_electronic_energy(i) - H_pert_diag)
|
c_pert(i) = i_H_psi_array(i) / (CI_electronic_energy(i) - h)
|
||||||
else
|
else
|
||||||
c_pert(i) = 0.d0
|
c_pert(i) = 0.d0
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
end
|
end
|
||||||
subroutine pt2_epstein_nesbet_2x2_SC2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_st)
|
subroutine pt2_epstein_nesbet_2x2_SC2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
integer, intent(in) :: Nint,ndet,n_st
|
integer, intent(in) :: Nint,ndet,N_st
|
||||||
integer(bit_kind), intent(in) :: det_pert(Nint,2)
|
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
|
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)
|
double precision :: i_H_psi_array(N_st)
|
||||||
integer :: idx_repeat(0:ndet)
|
integer :: idx_repeat(0:ndet)
|
||||||
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
|
! compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
|
||||||
!
|
!
|
||||||
! for the various n_st states.
|
! for the various N_st states.
|
||||||
!
|
!
|
||||||
! but with the correction in the denominator
|
! but with the correction in the denominator
|
||||||
!
|
!
|
||||||
@ -159,19 +162,20 @@ subroutine pt2_epstein_nesbet_2x2_SC2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,
|
|||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
integer :: i,j
|
integer :: i,j
|
||||||
double precision :: diag_H_mat_elem,accu_e_corr,hij,delta_e
|
double precision :: diag_H_mat_elem,accu_e_corr,hij,delta_e,h
|
||||||
ASSERT (Nint == N_int)
|
ASSERT (Nint == N_int)
|
||||||
ASSERT (Nint > 0)
|
ASSERT (Nint > 0)
|
||||||
call i_H_psi_SC2(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,n_st,i_H_psi_array,idx_repeat)
|
call i_H_psi_SC2(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array,idx_repeat)
|
||||||
accu_e_corr = 0.d0
|
accu_e_corr = 0.d0
|
||||||
do i = 1, idx_repeat(0)
|
do i = 1, idx_repeat(0)
|
||||||
call i_H_j(psi_selectors(1,1,idx_repeat(i)),det_pert,Nint,hij)
|
call i_H_j(psi_selectors(1,1,idx_repeat(i)),det_pert,Nint,hij)
|
||||||
accu_e_corr = accu_e_corr + hij * psi_selectors_coef(idx_repeat(i),1)
|
accu_e_corr = accu_e_corr + hij * psi_selectors_coef(idx_repeat(i),1)
|
||||||
enddo
|
enddo
|
||||||
accu_e_corr = accu_e_corr / psi_selectors_coef(1,1)
|
accu_e_corr = accu_e_corr / psi_selectors_coef(1,1)
|
||||||
H_pert_diag = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
|
h = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
|
||||||
do i =1,n_st
|
do i =1,N_st
|
||||||
delta_e = H_pert_diag - CI_electronic_energy(i)
|
H_pert_diag(i) = h
|
||||||
|
delta_e = h - CI_electronic_energy(i)
|
||||||
e_2_pert(i) = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * i_H_psi_array(i) * i_H_psi_array(i)))
|
e_2_pert(i) = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * i_H_psi_array(i) * i_H_psi_array(i)))
|
||||||
if (dabs(i_H_psi_array(i)) > 1.d-6) then
|
if (dabs(i_H_psi_array(i)) > 1.d-6) then
|
||||||
c_pert(i) = e_2_pert(i)/i_H_psi_array(i)
|
c_pert(i) = e_2_pert(i)/i_H_psi_array(i)
|
||||||
@ -182,19 +186,19 @@ subroutine pt2_epstein_nesbet_2x2_SC2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,
|
|||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_st)
|
subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
integer, intent(in) :: Nint,ndet,n_st
|
integer, intent(in) :: Nint,ndet,N_st
|
||||||
integer(bit_kind), intent(in) :: det_pert(Nint,2)
|
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
|
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)
|
double precision :: i_H_psi_array(N_st)
|
||||||
integer :: idx_repeat(0:ndet)
|
integer :: idx_repeat(0:ndet)
|
||||||
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
! compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||||
!
|
!
|
||||||
! for the various n_st states,
|
! for the various N_st states,
|
||||||
!
|
!
|
||||||
! but with the correction in the denominator
|
! but with the correction in the denominator
|
||||||
!
|
!
|
||||||
@ -219,10 +223,10 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag
|
|||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
integer :: i,j
|
integer :: i,j
|
||||||
double precision :: diag_H_mat_elem,accu_e_corr,hij,h0j
|
double precision :: diag_H_mat_elem,accu_e_corr,hij,h0j,h
|
||||||
ASSERT (Nint == N_int)
|
ASSERT (Nint == N_int)
|
||||||
ASSERT (Nint > 0)
|
ASSERT (Nint > 0)
|
||||||
call i_H_psi_SC2(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,n_st,i_H_psi_array,idx_repeat)
|
call i_H_psi_SC2(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array,idx_repeat)
|
||||||
accu_e_corr = 0.d0
|
accu_e_corr = 0.d0
|
||||||
call i_H_j(ref_bitmask,det_pert,Nint,h0j)
|
call i_H_j(ref_bitmask,det_pert,Nint,h0j)
|
||||||
do i = 1, idx_repeat(0)
|
do i = 1, idx_repeat(0)
|
||||||
@ -230,13 +234,14 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag
|
|||||||
accu_e_corr = accu_e_corr + hij * psi_selectors_coef(idx_repeat(i),1)
|
accu_e_corr = accu_e_corr + hij * psi_selectors_coef(idx_repeat(i),1)
|
||||||
enddo
|
enddo
|
||||||
accu_e_corr = accu_e_corr / psi_selectors_coef(1,1)
|
accu_e_corr = accu_e_corr / psi_selectors_coef(1,1)
|
||||||
H_pert_diag = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
|
h = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
|
||||||
|
|
||||||
c_pert(1) = 1.d0/psi_selectors_coef(1,1) * i_H_psi_array(1) / (CI_electronic_energy(i) - H_pert_diag)
|
c_pert(1) = 1.d0/psi_selectors_coef(1,1) * i_H_psi_array(1) / (CI_electronic_energy(i) - h)
|
||||||
e_2_pert(1) = c_pert(i) * h0j
|
e_2_pert(1) = c_pert(i) * h0j
|
||||||
do i =2,n_st
|
do i =2,N_st
|
||||||
if (dabs(CI_electronic_energy(i) - H_pert_diag) > 1.d-6) then
|
H_pert_diag(i) = h
|
||||||
c_pert(i) = i_H_psi_array(i) / (CI_electronic_energy(i) - H_pert_diag)
|
if (dabs(CI_electronic_energy(i) - h) > 1.d-6) then
|
||||||
|
c_pert(i) = i_H_psi_array(i) / (CI_electronic_energy(i) - h)
|
||||||
else
|
else
|
||||||
c_pert(i) = 0.d0
|
c_pert(i) = 0.d0
|
||||||
endif
|
endif
|
||||||
|
@ -13,7 +13,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
|
|||||||
integer(bit_kind), intent(in) :: buffer(Nint,2,buffer_size)
|
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) :: 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, 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
|
double precision :: c_pert(N_st), e_2_pert(N_st), H_pert_diag(N_st)
|
||||||
integer :: i,k, c_ref
|
integer :: i,k, c_ref
|
||||||
integer :: connected_to_ref
|
integer :: connected_to_ref
|
||||||
|
|
||||||
@ -38,7 +38,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
|
|||||||
coef_pert_buffer(k,i) = c_pert(k)
|
coef_pert_buffer(k,i) = c_pert(k)
|
||||||
sum_norm_pert(k) += c_pert(k) * c_pert(k)
|
sum_norm_pert(k) += c_pert(k) * c_pert(k)
|
||||||
sum_e_2_pert(k) += e_2_pert(k)
|
sum_e_2_pert(k) += e_2_pert(k)
|
||||||
sum_H_pert_diag(k) += c_pert(k) * c_pert(k) * H_pert_diag
|
sum_H_pert_diag(k) += c_pert(k) * c_pert(k) * H_pert_diag(k)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
|
@ -31,13 +31,12 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c
|
|||||||
l=H_apply_buffer(iproc)%N_det
|
l=H_apply_buffer(iproc)%N_det
|
||||||
do i=1,n_selected
|
do i=1,n_selected
|
||||||
|
|
||||||
s = 0.d0
|
is_selected = .False.
|
||||||
do j=1,N_st
|
do j=1,N_st
|
||||||
s -= e_2_pert_buffer(j,i)
|
s = -e_2_pert_buffer(j,i)
|
||||||
|
is_selected = s > selection_criterion*selection_criterion_factor .or. is_selected
|
||||||
enddo
|
enddo
|
||||||
ASSERT (s>=-1.d-8)
|
|
||||||
|
|
||||||
is_selected = s > selection_criterion * selection_criterion_factor
|
|
||||||
|
|
||||||
if (is_selected) then
|
if (is_selected) then
|
||||||
l = l+1
|
l = l+1
|
||||||
@ -60,8 +59,10 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c
|
|||||||
ASSERT (sum(popcnt(h_apply_buffer(iproc)%det(:,1,i)) )== elec_alpha_num)
|
ASSERT (sum(popcnt(h_apply_buffer(iproc)%det(:,1,i)) )== elec_alpha_num)
|
||||||
ASSERT (sum(popcnt(h_apply_buffer(iproc)%det(:,2,i))) == elec_beta_num)
|
ASSERT (sum(popcnt(h_apply_buffer(iproc)%det(:,2,i))) == elec_beta_num)
|
||||||
enddo
|
enddo
|
||||||
selection_criterion = smax
|
!$OMP CRITICAL
|
||||||
selection_criterion_min = smin
|
selection_criterion = max(selection_criterion,smax)
|
||||||
|
selection_criterion_min = min(selection_criterion_min,smin)
|
||||||
|
!$OMP END CRITICAL
|
||||||
end
|
end
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, selection_criterion ]
|
BEGIN_PROVIDER [ double precision, selection_criterion ]
|
||||||
@ -71,7 +72,7 @@ end
|
|||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Threshold to select determinants. Set by selection routines.
|
! Threshold to select determinants. Set by selection routines.
|
||||||
END_DOC
|
END_DOC
|
||||||
selection_criterion = .1d0
|
selection_criterion = 1.d0
|
||||||
selection_criterion_factor = 0.01d0
|
selection_criterion_factor = 0.01d0
|
||||||
selection_criterion_min = selection_criterion
|
selection_criterion_min = selection_criterion
|
||||||
|
|
||||||
@ -80,33 +81,52 @@ END_PROVIDER
|
|||||||
subroutine remove_small_contributions
|
subroutine remove_small_contributions
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Remove determinants with small contributions
|
! Remove determinants with small contributions. N_states is assumed to be
|
||||||
|
! provided.
|
||||||
END_DOC
|
END_DOC
|
||||||
integer :: i,j,k, N_removed
|
integer :: i,j,k, N_removed
|
||||||
logical keep
|
logical, allocatable :: keep(:)
|
||||||
N_removed = 0
|
double precision :: i_H_psi_array(N_states)
|
||||||
do i=N_det,1,-1
|
allocate (keep(N_det))
|
||||||
keep = .False.
|
call diagonalize_CI
|
||||||
|
do i=1,N_det
|
||||||
|
keep(i) = .True.
|
||||||
|
enddo
|
||||||
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(i,j,i_H_psi_array) &
|
||||||
|
!$OMP SHARED(k,psi_det_sorted,psi_coef_sorted,N_int,N_det,psi_det_size,N_states, &
|
||||||
|
!$OMP selection_criterion_min,keep,N_det_generators) &
|
||||||
|
!$OMP REDUCTION(+:N_removed)
|
||||||
|
!$OMP DO
|
||||||
|
do i=2*N_det_generators+1, N_det
|
||||||
|
call i_H_psi(psi_det_sorted(1,1,i),psi_det_sorted,psi_coef_sorted,N_int,min(N_det,2*N_det_generators),psi_det_size,N_states,i_H_psi_array)
|
||||||
|
keep(i) = .False.
|
||||||
do j=1,N_states
|
do j=1,N_states
|
||||||
keep = keep .or. (dabs(psi_coef(i,j)) > selection_criterion_min)
|
keep(i) = keep(i) .or. (-(psi_coef_sorted(i,j)*i_H_psi_array(j)) > selection_criterion_min)
|
||||||
enddo
|
enddo
|
||||||
if (.not.keep) then
|
enddo
|
||||||
do k=i+1,N_det
|
!$OMP END DO
|
||||||
do j=1,N_int
|
!$OMP END PARALLEL
|
||||||
psi_det(j,1,k-1) = psi_det(j,1,k)
|
N_removed = 0
|
||||||
psi_det(j,2,k-1) = psi_det(j,2,k)
|
k = 0
|
||||||
enddo
|
do i=1, N_det
|
||||||
|
if (keep(i)) then
|
||||||
|
k += 1
|
||||||
|
do j=1,N_int
|
||||||
|
psi_det(j,1,k) = psi_det_sorted(j,1,i)
|
||||||
|
psi_det(j,2,k) = psi_det_sorted(j,2,i)
|
||||||
enddo
|
enddo
|
||||||
do j=1,N_states
|
do j=1,N_states
|
||||||
do k=i+1,N_det
|
psi_coef(k,j) = psi_coef_sorted(i,j)
|
||||||
psi_coef(k-1,j) = psi_coef(k,j)
|
|
||||||
enddo
|
|
||||||
enddo
|
enddo
|
||||||
|
else
|
||||||
N_removed += 1
|
N_removed += 1
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
|
deallocate(keep)
|
||||||
if (N_removed > 0) then
|
if (N_removed > 0) then
|
||||||
N_det -= N_removed
|
N_det = N_det - N_removed
|
||||||
|
SOFT_TOUCH N_det psi_det psi_coef
|
||||||
call write_int(output_dets,N_removed, 'Removed determinants')
|
call write_int(output_dets,N_removed, 'Removed determinants')
|
||||||
endif
|
endif
|
||||||
end
|
end
|
||||||
|
Loading…
Reference in New Issue
Block a user