mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
Merge branch 'master' of github.com:LCPQ/quantum_package
This commit is contained in:
commit
4896d1cc8a
@ -22,17 +22,17 @@ printout_always
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|||||||
deinit_thread
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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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||||||
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filter_integrals
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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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def __init__(self,sub,openmp=True):
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def __init__(self,sub,SingleRef=False):
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s = {}
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s = {}
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for k in keywords:
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for k in keywords:
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s[k] = ""
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s[k] = ""
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s["subroutine"] = "H_apply_%s"%(sub)
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s["subroutine"] = "H_apply_%s"%(sub)
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s["params_post"] = ""
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s["params_post"] = ""
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self.openmp = openmp
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|
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self.selection_pt2 = None
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self.selection_pt2 = None
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self.perturbation = None
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self.perturbation = None
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@ -41,7 +41,7 @@ class H_apply(object):
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s["omp_parallel"] = """!$OMP PARALLEL DEFAULT(SHARED) &
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s["omp_parallel"] = """!$OMP PARALLEL DEFAULT(SHARED) &
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!$OMP PRIVATE(i,j,k,l,keys_out,hole,particle, &
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!$OMP PRIVATE(i,j,k,l,keys_out,hole,particle, &
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!$OMP occ_particle,occ_hole,j_a,k_a,other_spin, &
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!$OMP occ_particle,occ_hole,j_a,k_a,other_spin, &
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!$OMP hole_save,ispin,jj,l_a, &
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!$OMP hole_save,ispin,jj,l_a,ib_jb_pairs,array_pairs, &
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!$OMP accu,i_a,hole_tmp,particle_tmp,occ_particle_tmp, &
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!$OMP accu,i_a,hole_tmp,particle_tmp,occ_particle_tmp, &
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!$OMP occ_hole_tmp,key_idx,i_b,j_b,key,N_elec_in_key_part_1,&
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!$OMP occ_hole_tmp,key_idx,i_b,j_b,key,N_elec_in_key_part_1,&
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!$OMP N_elec_in_key_hole_1,N_elec_in_key_part_2, &
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!$OMP N_elec_in_key_hole_1,N_elec_in_key_part_2, &
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@ -58,6 +58,12 @@ class H_apply(object):
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s["keys_work"] += "call fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)"
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s["keys_work"] += "call fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)"
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s["filter_integrals"] = "array_pairs = .True."
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if SingleRef:
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s["filter_integrals"] = """
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call get_mo_bielec_integrals_existing_ik(i_a,j_a,mo_tot_num,array_pairs,mo_integrals_map)
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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
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integer :: i
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@ -83,9 +89,6 @@ class H_apply(object):
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deallocate(H_jj,iorder)
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deallocate(H_jj,iorder)
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"""
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"""
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if not openmp:
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for k in s:
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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["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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s["printout_now"] = """write(output_Dets,*) &
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s["printout_now"] = """write(output_Dets,*) &
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@ -192,8 +195,7 @@ class H_apply(object):
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pt2_old(k) = pt2(k)
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pt2_old(k) = pt2(k)
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enddo
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enddo
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"""
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"""
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if self.openmp:
|
self.data["omp_parallel"] += """&
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self.data["omp_parallel"] += """&
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!$OMP SHARED(N_st) PRIVATE(e_2_pert_buffer,coef_pert_buffer) &
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!$OMP SHARED(N_st) PRIVATE(e_2_pert_buffer,coef_pert_buffer) &
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||||||
!$OMP PRIVATE(sum_e_2_pert, sum_norm_pert, sum_H_pert_diag)"""
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!$OMP PRIVATE(sum_e_2_pert, sum_norm_pert, sum_H_pert_diag)"""
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@ -232,6 +232,48 @@ subroutine get_mo_bielec_integrals(j,k,l,sze,out_val,map)
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call map_get_many(map, hash, out_val, sze)
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call map_get_many(map, hash, out_val, sze)
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end
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end
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subroutine get_mo_bielec_integrals_existing_ik(j,l,sze,out_array,map)
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use map_module
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implicit none
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BEGIN_DOC
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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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END_DOC
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integer, intent(in) :: j,l, sze
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logical, intent(out) :: out_array(sze,sze)
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type(map_type), intent(inout) :: map
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integer :: i,k,kk,ll,m
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integer*8,allocatable :: hash(:)
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integer ,allocatable :: pairs(:,:), iorder(:)
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PROVIDE mo_bielec_integrals_in_map
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allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze))
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kk=0
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do k=1,sze
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do i=1,sze
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kk += 1
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!DIR$ FORCEINLINE
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call bielec_integrals_index(i,j,k,l,hash(kk))
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pairs(1,kk) = i
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pairs(2,kk) = k
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iorder(kk) = kk
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enddo
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enddo
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logical :: integral_is_in_map
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call i8radix_sort(hash,iorder,kk,-1)
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call map_exists_many(mo_integrals_map, hash, kk)
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do ll=1,kk
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m = iorder(ll)
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i=pairs(1,m)
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k=pairs(2,m)
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out_array(i,k) = (hash(ll) /= 0_8)
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enddo
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deallocate(pairs,hash,iorder)
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end
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integer*8 function get_mo_map_size()
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integer*8 function get_mo_map_size()
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implicit none
|
implicit none
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BEGIN_DOC
|
BEGIN_DOC
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@ -3,7 +3,7 @@
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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 generate_h_apply import H_apply
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from generate_h_apply import H_apply
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H = H_apply("cisd",openmp=True)
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H = H_apply("cisd")
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print H
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print H
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END_SHELL
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END_SHELL
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@ -3,7 +3,7 @@ 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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|
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s = H_apply("PT2",openmp=True)
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s = H_apply("PT2",SingleRef=True)
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s.set_perturbation("epstein_nesbet_sc2_projected")
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s.set_perturbation("epstein_nesbet_sc2_projected")
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print s
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print s
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END_SHELL
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END_SHELL
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@ -4,7 +4,7 @@ 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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for perturbation in perturbations:
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for perturbation in perturbations:
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s = H_apply("cisd_selection_"+perturbation,openmp=True)
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s = H_apply("cisd_selection_"+perturbation)
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s.set_selection_pt2(perturbation)
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s.set_selection_pt2(perturbation)
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print s
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print s
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END_SHELL
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END_SHELL
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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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double precision :: mo_bielec_integral
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double precision :: mo_bielec_integral
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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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double precision :: diag_H_mat_elem
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double precision :: diag_H_mat_elem
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integer :: iproc
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integer :: iproc
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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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@ -60,7 +61,8 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
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call bitstring_to_list(particle(1,2),occ_particle(1,2),N_elec_in_key_part_1(2),N_int)
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call bitstring_to_list(particle(1,2),occ_particle(1,2),N_elec_in_key_part_1(2),N_int)
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call bitstring_to_list(hole(1,1),occ_hole(1,1),N_elec_in_key_hole_1(1),N_int)
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call bitstring_to_list(hole(1,1),occ_hole(1,1),N_elec_in_key_hole_1(1),N_int)
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call bitstring_to_list(hole(1,2),occ_hole(1,2),N_elec_in_key_hole_1(2),N_int)
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call bitstring_to_list(hole(1,2),occ_hole(1,2),N_elec_in_key_hole_1(2),N_int)
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allocate (ia_ja_pairs(2,0:(elec_alpha_num)*mo_tot_num,2))
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allocate (ia_ja_pairs(2,0:(elec_alpha_num)*mo_tot_num,2), &
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|
ib_jb_pairs(2,0:(elec_alpha_num)*mo_tot_num))
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|
|
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do ispin=1,2
|
do ispin=1,2
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i=0
|
i=0
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@ -86,6 +88,8 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
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integer :: i_a,j_a,i_b,j_b,k_a,l_a,k_b,l_b
|
integer :: i_a,j_a,i_b,j_b,k_a,l_a,k_b,l_b
|
||||||
integer(bit_kind) :: test(N_int,2)
|
integer(bit_kind) :: test(N_int,2)
|
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double precision :: accu
|
double precision :: accu
|
||||||
|
logical, allocatable :: array_pairs(:,:)
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|
allocate(array_pairs(mo_tot_num,mo_tot_num))
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accu = 0.d0
|
accu = 0.d0
|
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do ispin=1,2
|
do ispin=1,2
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other_spin = iand(ispin,1)+1
|
other_spin = iand(ispin,1)+1
|
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@ -126,63 +130,41 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
|
|||||||
|
|
||||||
! hole = a^(+)_j_a(ispin) a_i_a(ispin)|key_in> : mono exc :: orb(i_a,ispin) --> orb(j_a,ispin)
|
! hole = a^(+)_j_a(ispin) a_i_a(ispin)|key_in> : mono exc :: orb(i_a,ispin) --> orb(j_a,ispin)
|
||||||
hole_save = hole
|
hole_save = hole
|
||||||
|
|
||||||
|
! Build array of the non-zero integrals of second excitation
|
||||||
|
$filter_integrals
|
||||||
if (ispin == 1) then
|
if (ispin == 1) then
|
||||||
integer :: jjj
|
integer :: jjj
|
||||||
|
|
||||||
|
i=0
|
||||||
do kk = 1,N_elec_in_key_hole_2(other_spin)
|
do kk = 1,N_elec_in_key_hole_2(other_spin)
|
||||||
hole = hole_save
|
|
||||||
i_b = occ_hole_tmp(kk,other_spin)
|
i_b = occ_hole_tmp(kk,other_spin)
|
||||||
ASSERT (i_b > 0)
|
ASSERT (i_b > 0)
|
||||||
ASSERT (i_b <= mo_tot_num)
|
ASSERT (i_b <= mo_tot_num)
|
||||||
k = ishft(i_b-1,-bit_kind_shift)+1
|
|
||||||
j = i_b-ishft(k-1,bit_kind_shift)-1
|
|
||||||
hole(k,other_spin) = ibclr(hole(k,other_spin),j)
|
|
||||||
do jjj=1,N_elec_in_key_part_2(other_spin) ! particule
|
do jjj=1,N_elec_in_key_part_2(other_spin) ! particule
|
||||||
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)
|
||||||
key = hole
|
if (array_pairs(i_b,j_b)) then
|
||||||
k = ishft(j_b-1,-bit_kind_shift)+1
|
i+= 1
|
||||||
l = j_b-ishft(k-1,bit_kind_shift)-1
|
ib_jb_pairs(1,i) = i_b
|
||||||
key(k,other_spin) = ibset(key(k,other_spin),l)
|
ib_jb_pairs(2,i) = j_b
|
||||||
key_idx += 1
|
|
||||||
do k=1,N_int
|
|
||||||
keys_out(k,1,key_idx) = key(k,1)
|
|
||||||
keys_out(k,2,key_idx) = key(k,2)
|
|
||||||
enddo
|
|
||||||
ASSERT (key_idx <= size_max)
|
|
||||||
if (key_idx == size_max) then
|
|
||||||
$keys_work
|
|
||||||
key_idx = 0
|
|
||||||
endif
|
endif
|
||||||
! endif
|
|
||||||
enddo
|
enddo
|
||||||
if (abort_here) then
|
|
||||||
exit
|
|
||||||
endif
|
|
||||||
enddo
|
enddo
|
||||||
endif
|
ib_jb_pairs(1,0) = i
|
||||||
! does all the mono excitations of the same spin
|
|
||||||
do kk = 1,N_elec_in_key_hole_2(ispin)
|
do kk = 1,ib_jb_pairs(1,0)
|
||||||
i_b = occ_hole_tmp(kk,ispin)
|
hole = hole_save
|
||||||
ASSERT (i_b > 0)
|
i_b = ib_jb_pairs(1,kk)
|
||||||
ASSERT (i_b <= mo_tot_num)
|
j_b = ib_jb_pairs(2,kk)
|
||||||
if (i_b <= i_a.or.i_b == j_a) cycle
|
k = ishft(i_b-1,-bit_kind_shift)+1
|
||||||
hole = hole_save
|
j = i_b-ishft(k-1,bit_kind_shift)-1
|
||||||
k = ishft(i_b-1,-bit_kind_shift)+1
|
hole(k,other_spin) = ibclr(hole(k,other_spin),j)
|
||||||
j = i_b-ishft(k-1,bit_kind_shift)-1
|
|
||||||
hole(k,ispin) = ibclr(hole(k,ispin),j)
|
|
||||||
do jjj=1,N_elec_in_key_part_2(ispin)
|
|
||||||
j_b = occ_particle_tmp(jjj,ispin)
|
|
||||||
ASSERT (j_b > 0)
|
|
||||||
ASSERT (j_b <= mo_tot_num)
|
|
||||||
if (j_b <= j_a) 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
|
||||||
key(k,ispin) = ibset(key(k,ispin),l)
|
key(k,other_spin) = ibset(key(k,other_spin),l)
|
||||||
!! a^((+)_j_b(ispin) a_i_b(ispin) : mono exc :: orb(i_b,ispin) --> orb(j_b,ispin)
|
|
||||||
|
|
||||||
key_idx += 1
|
key_idx += 1
|
||||||
do k=1,N_int
|
do k=1,N_int
|
||||||
keys_out(k,1,key_idx) = key(k,1)
|
keys_out(k,1,key_idx) = key(k,1)
|
||||||
@ -197,18 +179,66 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
|
|||||||
exit
|
exit
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
enddo! kk
|
endif
|
||||||
|
|
||||||
|
! does all the mono excitations of the same spin
|
||||||
|
i=0
|
||||||
|
do kk = 1,N_elec_in_key_hole_2(ispin)
|
||||||
|
i_b = occ_hole_tmp(kk,ispin)
|
||||||
|
if (i_b <= i_a.or.i_b == j_a) cycle
|
||||||
|
ASSERT (i_b > 0)
|
||||||
|
ASSERT (i_b <= mo_tot_num)
|
||||||
|
do jjj=1,N_elec_in_key_part_2(ispin) ! particule
|
||||||
|
j_b = occ_particle_tmp(jjj,ispin)
|
||||||
|
ASSERT (j_b > 0)
|
||||||
|
ASSERT (j_b <= mo_tot_num)
|
||||||
|
if (j_b <= j_a) cycle
|
||||||
|
if (array_pairs(i_b,j_b)) then
|
||||||
|
i+= 1
|
||||||
|
ib_jb_pairs(1,i) = i_b
|
||||||
|
ib_jb_pairs(2,i) = j_b
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
ib_jb_pairs(1,0) = i
|
||||||
|
|
||||||
|
do kk = 1,ib_jb_pairs(1,0)
|
||||||
|
hole = hole_save
|
||||||
|
i_b = ib_jb_pairs(1,kk)
|
||||||
|
j_b = ib_jb_pairs(2,kk)
|
||||||
|
k = ishft(i_b-1,-bit_kind_shift)+1
|
||||||
|
j = i_b-ishft(k-1,bit_kind_shift)-1
|
||||||
|
hole(k,ispin) = ibclr(hole(k,ispin),j)
|
||||||
|
key = hole
|
||||||
|
k = ishft(j_b-1,-bit_kind_shift)+1
|
||||||
|
l = j_b-ishft(k-1,bit_kind_shift)-1
|
||||||
|
key(k,ispin) = ibset(key(k,ispin),l)
|
||||||
|
key_idx += 1
|
||||||
|
do k=1,N_int
|
||||||
|
keys_out(k,1,key_idx) = key(k,1)
|
||||||
|
keys_out(k,2,key_idx) = key(k,2)
|
||||||
|
enddo
|
||||||
|
ASSERT (key_idx <= size_max)
|
||||||
|
if (key_idx == size_max) then
|
||||||
|
$keys_work
|
||||||
|
key_idx = 0
|
||||||
|
endif
|
||||||
|
if (abort_here) then
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
enddo ! kk
|
||||||
|
|
||||||
enddo ! ii
|
enddo ! ii
|
||||||
$omp_enddo
|
$omp_enddo
|
||||||
enddo ! ispin
|
enddo ! ispin
|
||||||
$keys_work
|
$keys_work
|
||||||
$deinit_thread
|
$deinit_thread
|
||||||
deallocate (ia_ja_pairs, &
|
deallocate (ia_ja_pairs, ib_jb_pairs, &
|
||||||
keys_out, hole_save, &
|
keys_out, hole_save, &
|
||||||
key,hole, particle, hole_tmp,&
|
key,hole, particle, hole_tmp,&
|
||||||
particle_tmp, occ_particle, &
|
particle_tmp, occ_particle, &
|
||||||
occ_hole, occ_particle_tmp,&
|
occ_hole, occ_particle_tmp,&
|
||||||
occ_hole_tmp)
|
occ_hole_tmp,array_pairs)
|
||||||
$omp_end_parallel
|
$omp_end_parallel
|
||||||
$finalization
|
$finalization
|
||||||
end
|
end
|
||||||
@ -235,11 +265,13 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator $parameters
|
|||||||
integer :: ii,i,jj,j,k,ispin,l
|
integer :: ii,i,jj,j,k,ispin,l
|
||||||
integer,allocatable :: occ_particle(:,:), occ_hole(:,:)
|
integer,allocatable :: occ_particle(:,:), occ_hole(:,:)
|
||||||
integer,allocatable :: occ_particle_tmp(:,:), occ_hole_tmp(:,:)
|
integer,allocatable :: occ_particle_tmp(:,:), occ_hole_tmp(:,:)
|
||||||
|
integer,allocatable :: ib_jb_pairs(:,:)
|
||||||
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)
|
||||||
|
|
||||||
integer, allocatable :: ia_ja_pairs(:,:,:)
|
integer, allocatable :: ia_ja_pairs(:,:,:)
|
||||||
|
logical, allocatable :: array_pairs(:,:)
|
||||||
double precision :: diag_H_mat_elem
|
double precision :: diag_H_mat_elem
|
||||||
integer :: iproc
|
integer :: iproc
|
||||||
integer(omp_lock_kind), save :: lck, ifirst=0
|
integer(omp_lock_kind), save :: lck, ifirst=0
|
||||||
|
@ -83,7 +83,7 @@ Documentation
|
|||||||
.br
|
.br
|
||||||
Initial guess vectors are not necessarily orthonormal
|
Initial guess vectors are not necessarily orthonormal
|
||||||
|
|
||||||
`repeat_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/SC2.irp.f#L215>`_
|
`repeat_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/SC2.irp.f#L220>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L95>`_
|
`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L95>`_
|
||||||
@ -152,7 +152,7 @@ Documentation
|
|||||||
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L374>`_
|
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L374>`_
|
||||||
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
||||||
|
|
||||||
`det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L180>`_
|
`det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L195>`_
|
||||||
Return an integer*8 corresponding to a determinant index for searching
|
Return an integer*8 corresponding to a determinant index for searching
|
||||||
|
|
||||||
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L20>`_
|
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L20>`_
|
||||||
@ -164,35 +164,35 @@ Documentation
|
|||||||
`n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L3>`_
|
`n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L3>`_
|
||||||
Number of states to consider
|
Number of states to consider
|
||||||
|
|
||||||
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L93>`_
|
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L108>`_
|
||||||
Contribution of determinants to the state-averaged density
|
Contribution of determinants to the state-averaged density
|
||||||
|
|
||||||
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L114>`_
|
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L129>`_
|
||||||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||||||
|
|
||||||
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L65>`_
|
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L86>`_
|
||||||
The wave function. Initialized with Hartree-Fock if the EZFIO file
|
The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
|
||||||
is empty
|
is empty
|
||||||
|
|
||||||
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L113>`_
|
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L128>`_
|
||||||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||||||
|
|
||||||
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L144>`_
|
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L159>`_
|
||||||
Determinants on which we apply <i|H|psi> for perturbation.
|
Determinants on which we apply <i|H|psi> for perturbation.
|
||||||
o They are sorted by determinants interpreted as integers. Useful
|
o They are sorted by determinants interpreted as integers. Useful
|
||||||
to accelerate the search of a determinant
|
to accelerate the search of a determinant
|
||||||
|
|
||||||
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L64>`_
|
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L64>`_
|
||||||
The wave function. Initialized with Hartree-Fock if the EZFIO file
|
The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
|
||||||
is empty
|
is empty
|
||||||
|
|
||||||
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L56>`_
|
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L56>`_
|
||||||
Size of the psi_det/psi_coef arrays
|
Size of the psi_det/psi_coef arrays
|
||||||
|
|
||||||
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L112>`_
|
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L127>`_
|
||||||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||||||
|
|
||||||
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L143>`_
|
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L158>`_
|
||||||
Determinants on which we apply <i|H|psi> for perturbation.
|
Determinants on which we apply <i|H|psi> for perturbation.
|
||||||
o They are sorted by determinants interpreted as integers. Useful
|
o They are sorted by determinants interpreted as integers. Useful
|
||||||
to accelerate the search of a determinant
|
to accelerate the search of a determinant
|
||||||
|
@ -2,11 +2,11 @@ use bitmasks
|
|||||||
BEGIN_SHELL [ /usr/bin/env python ]
|
BEGIN_SHELL [ /usr/bin/env python ]
|
||||||
from generate_h_apply import *
|
from generate_h_apply import *
|
||||||
|
|
||||||
s = H_apply("FCI",openmp=True)
|
s = H_apply("FCI")
|
||||||
s.set_selection_pt2("epstein_nesbet_2x2")
|
s.set_selection_pt2("epstein_nesbet_2x2")
|
||||||
print s
|
print s
|
||||||
|
|
||||||
s = H_apply("FCI_PT2",openmp=True)
|
s = H_apply("FCI_PT2")
|
||||||
s.set_perturbation("epstein_nesbet_2x2")
|
s.set_perturbation("epstein_nesbet_2x2")
|
||||||
print s
|
print s
|
||||||
|
|
||||||
|
@ -3,7 +3,7 @@ BEGIN_SHELL [ /usr/bin/env python ]
|
|||||||
from generate_h_apply import *
|
from generate_h_apply import *
|
||||||
from perturbation import perturbations
|
from perturbation import perturbations
|
||||||
|
|
||||||
s = H_apply("mp2",openmp=True)
|
s = H_apply("mp2")
|
||||||
s.set_perturbation("Moller_plesset")
|
s.set_perturbation("Moller_plesset")
|
||||||
print s
|
print s
|
||||||
END_SHELL
|
END_SHELL
|
||||||
|
@ -495,7 +495,7 @@ subroutine map_get_many(map, key, value, sze)
|
|||||||
integer(key_kind), intent(in) :: key(sze)
|
integer(key_kind), intent(in) :: key(sze)
|
||||||
real(integral_kind), intent(out) :: value(sze)
|
real(integral_kind), intent(out) :: value(sze)
|
||||||
integer :: i
|
integer :: i
|
||||||
integer(map_size_kind) :: idx_cache, idx_cache_prev
|
integer(map_size_kind) :: idx_cache
|
||||||
integer(cache_map_size_kind) :: ibegin, iend
|
integer(cache_map_size_kind) :: ibegin, iend
|
||||||
integer(cache_map_size_kind), allocatable :: idx(:)
|
integer(cache_map_size_kind), allocatable :: idx(:)
|
||||||
!DIR$ ATTRIBUTES ALIGN : 64 :: idx
|
!DIR$ ATTRIBUTES ALIGN : 64 :: idx
|
||||||
@ -518,6 +518,43 @@ subroutine map_get_many(map, key, value, sze)
|
|||||||
deallocate(idx)
|
deallocate(idx)
|
||||||
end
|
end
|
||||||
|
|
||||||
|
subroutine map_exists_many(map, key, sze)
|
||||||
|
use map_module
|
||||||
|
implicit none
|
||||||
|
type (map_type), intent(inout) :: map
|
||||||
|
integer, intent(in) :: sze
|
||||||
|
integer(key_kind), intent(inout):: key(sze)
|
||||||
|
integer :: i
|
||||||
|
integer(map_size_kind) :: idx_cache, idx_cache_prev
|
||||||
|
integer(cache_map_size_kind) :: ibegin, iend
|
||||||
|
integer(cache_map_size_kind), allocatable :: idx(:)
|
||||||
|
!DIR$ ATTRIBUTES ALIGN : 64 :: idx
|
||||||
|
|
||||||
|
idx_cache_prev = -1_map_size_kind
|
||||||
|
allocate(idx(sze))
|
||||||
|
do i=1,sze
|
||||||
|
idx_cache = ishft(key(i),map_shift)
|
||||||
|
iend = map%map(idx_cache)%n_elements
|
||||||
|
if (idx_cache == idx_cache_prev) then
|
||||||
|
if ((idx(i-1) > 0_cache_map_size_kind).and.(idx(i-1) < iend)) then
|
||||||
|
if ((key(i) == key(i-1)+1).and.(map%map(idx_cache)%key(idx(i-1))+1) == key(i)) then
|
||||||
|
idx(i) = idx(i-1)+1
|
||||||
|
cycle
|
||||||
|
endif
|
||||||
|
endif
|
||||||
|
endif
|
||||||
|
!DIR$ FORCEINLINE
|
||||||
|
call search_key_big_interval(key(i),map%map(idx_cache)%key, iend, idx(i), 1, iend)
|
||||||
|
idx_cache_prev = idx_cache
|
||||||
|
enddo
|
||||||
|
do i=1,sze
|
||||||
|
idx_cache = ishft(key(i),map_shift)
|
||||||
|
if (idx(i) <= 0) then
|
||||||
|
key(i) = 0_key_kind
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
deallocate(idx)
|
||||||
|
end
|
||||||
|
|
||||||
subroutine search_key_big(key,X,sze,idx)
|
subroutine search_key_big(key,X,sze,idx)
|
||||||
use map_module
|
use map_module
|
||||||
|
Loading…
Reference in New Issue
Block a user