mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-30 16:13:42 +02:00
Merge branch 'master' of github.com:LCPQ/quantum_package
This commit is contained in:
commit
59045f3f73
@ -13,8 +13,6 @@ initialization
|
|||||||
declarations
|
declarations
|
||||||
decls_main
|
decls_main
|
||||||
keys_work
|
keys_work
|
||||||
do_double_excitations
|
|
||||||
check_double_excitation
|
|
||||||
copy_buffer
|
copy_buffer
|
||||||
finalization
|
finalization
|
||||||
generate_psi_guess
|
generate_psi_guess
|
||||||
@ -25,8 +23,7 @@ deinit_thread
|
|||||||
skip
|
skip
|
||||||
init_main
|
init_main
|
||||||
filter_integrals
|
filter_integrals
|
||||||
filterhole
|
filter2h2p
|
||||||
filterparticle
|
|
||||||
""".split()
|
""".split()
|
||||||
|
|
||||||
class H_apply(object):
|
class H_apply(object):
|
||||||
@ -119,24 +116,13 @@ class H_apply(object):
|
|||||||
buffer = buffer.replace('$'+key, value)
|
buffer = buffer.replace('$'+key, value)
|
||||||
return buffer
|
return buffer
|
||||||
|
|
||||||
def unset_double_excitations(self):
|
def set_filter_2h_2p(self):
|
||||||
self["do_double_excitations"] = ".False."
|
self["filter2h2p"] = """
|
||||||
self["check_double_excitation"] = """
|
! ! DIR$ FORCEINLINE
|
||||||
check_double_excitation = .False.
|
if(is_a_two_holes_two_particles(key))cycle
|
||||||
"""
|
|
||||||
def set_filter_holes(self):
|
|
||||||
self["filterhole"] = """
|
|
||||||
if(iand(ibset(0_bit_kind,j),hole(k,other_spin)).eq.0_bit_kind ) then
|
|
||||||
cycle
|
|
||||||
endif
|
|
||||||
"""
|
|
||||||
def set_filter_particl(self):
|
|
||||||
self["filterparticle"] = """
|
|
||||||
if(iand(ibset(0_bit_kind,j_a),hole(k_a,other_spin)).eq.0_bit_kind ) then
|
|
||||||
cycle
|
|
||||||
endif
|
|
||||||
"""
|
"""
|
||||||
|
|
||||||
|
|
||||||
def set_perturbation(self,pert):
|
def set_perturbation(self,pert):
|
||||||
if self.perturbation is not None:
|
if self.perturbation is not None:
|
||||||
raise
|
raise
|
||||||
@ -179,14 +165,9 @@ class H_apply(object):
|
|||||||
PROVIDE CI_electronic_energy psi_selectors_coef psi_selectors E_corr_per_selectors psi_det_sorted_bit
|
PROVIDE CI_electronic_energy psi_selectors_coef psi_selectors E_corr_per_selectors psi_det_sorted_bit
|
||||||
"""
|
"""
|
||||||
self.data["keys_work"] = """
|
self.data["keys_work"] = """
|
||||||
if(check_double_excitation)then
|
call perturb_buffer_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
|
||||||
call perturb_buffer_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
|
sum_norm_pert,sum_H_pert_diag,N_st,N_int)
|
||||||
sum_norm_pert,sum_H_pert_diag,N_st,N_int)
|
"""%(pert,)
|
||||||
else
|
|
||||||
call perturb_buffer_by_mono_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
|
|
||||||
sum_norm_pert,sum_H_pert_diag,N_st,N_int)
|
|
||||||
endif
|
|
||||||
"""%(pert,pert)
|
|
||||||
self.data["finalization"] = """
|
self.data["finalization"] = """
|
||||||
"""
|
"""
|
||||||
self.data["copy_buffer"] = ""
|
self.data["copy_buffer"] = ""
|
||||||
@ -252,7 +233,7 @@ class H_apply(object):
|
|||||||
if (s2_eig) then
|
if (s2_eig) then
|
||||||
call make_s2_eigenfunction
|
call make_s2_eigenfunction
|
||||||
endif
|
endif
|
||||||
! SOFT_TOUCH psi_det psi_coef N_det
|
! SOFT_TOUCH psi_det psi_coef N_det
|
||||||
selection_criterion_min = min(selection_criterion_min, maxval(select_max))*0.1d0
|
selection_criterion_min = min(selection_criterion_min, maxval(select_max))*0.1d0
|
||||||
selection_criterion = selection_criterion_min
|
selection_criterion = selection_criterion_min
|
||||||
call write_double(output_Dets,selection_criterion,'Selection criterion')
|
call write_double(output_Dets,selection_criterion,'Selection criterion')
|
||||||
|
@ -26,6 +26,7 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
|
|||||||
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
|
double precision :: mo_bielec_integral
|
||||||
|
logical :: is_a_two_holes_two_particles
|
||||||
integer, allocatable :: ia_ja_pairs(:,:,:)
|
integer, allocatable :: ia_ja_pairs(:,:,:)
|
||||||
integer, allocatable :: ib_jb_pairs(:,:)
|
integer, allocatable :: ib_jb_pairs(:,:)
|
||||||
double precision :: diag_H_mat_elem
|
double precision :: diag_H_mat_elem
|
||||||
@ -35,11 +36,6 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
|
|||||||
ifirst=1
|
ifirst=1
|
||||||
endif
|
endif
|
||||||
|
|
||||||
logical :: check_double_excitation
|
|
||||||
check_double_excitation = .True.
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
$initialization
|
$initialization
|
||||||
|
|
||||||
$omp_parallel
|
$omp_parallel
|
||||||
@ -167,6 +163,7 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
|
|||||||
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,other_spin) = ibset(key(k,other_spin),l)
|
key(k,other_spin) = ibset(key(k,other_spin),l)
|
||||||
|
$filter2h2p
|
||||||
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)
|
||||||
@ -215,6 +212,7 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
|
|||||||
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,ispin) = ibset(key(k,ispin),l)
|
||||||
|
$filter2h2p
|
||||||
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)
|
||||||
@ -272,17 +270,12 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator,iproc $param
|
|||||||
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)
|
||||||
|
logical :: is_a_two_holes_two_particles
|
||||||
|
|
||||||
integer, allocatable :: ia_ja_pairs(:,:,:)
|
integer, allocatable :: ia_ja_pairs(:,:,:)
|
||||||
logical, allocatable :: array_pairs(:,:)
|
logical, allocatable :: array_pairs(:,:)
|
||||||
double precision :: diag_H_mat_elem
|
double precision :: diag_H_mat_elem
|
||||||
integer(omp_lock_kind), save :: lck, ifirst=0
|
integer(omp_lock_kind), save :: lck, ifirst=0
|
||||||
|
|
||||||
logical :: check_double_excitation
|
|
||||||
check_double_excitation = .True.
|
|
||||||
$check_double_excitation
|
|
||||||
|
|
||||||
|
|
||||||
if (ifirst == 0) then
|
if (ifirst == 0) then
|
||||||
ifirst=1
|
ifirst=1
|
||||||
!$ call omp_init_lock(lck)
|
!$ call omp_init_lock(lck)
|
||||||
@ -340,12 +333,11 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator,iproc $param
|
|||||||
hole = key_in
|
hole = key_in
|
||||||
k = ishft(i_a-1,-bit_kind_shift)+1
|
k = ishft(i_a-1,-bit_kind_shift)+1
|
||||||
j = i_a-ishft(k-1,bit_kind_shift)-1
|
j = i_a-ishft(k-1,bit_kind_shift)-1
|
||||||
$filterhole
|
|
||||||
hole(k,ispin) = ibclr(hole(k,ispin),j)
|
hole(k,ispin) = ibclr(hole(k,ispin),j)
|
||||||
k_a = ishft(j_a-1,-bit_kind_shift)+1
|
k_a = ishft(j_a-1,-bit_kind_shift)+1
|
||||||
l_a = j_a-ishft(k_a-1,bit_kind_shift)-1
|
l_a = j_a-ishft(k_a-1,bit_kind_shift)-1
|
||||||
$filterparticle
|
|
||||||
hole(k_a,ispin) = ibset(hole(k_a,ispin),l_a)
|
hole(k_a,ispin) = ibset(hole(k_a,ispin),l_a)
|
||||||
|
$filter2h2p
|
||||||
key_idx += 1
|
key_idx += 1
|
||||||
do k=1,N_int
|
do k=1,N_int
|
||||||
keys_out(k,1,key_idx) = hole(k,1)
|
keys_out(k,1,key_idx) = hole(k,1)
|
||||||
|
@ -1 +1 @@
|
|||||||
AOs BiInts Bitmask Dets Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full Utils Molden FCIdump Generators_CAS CAS_SD_selected
|
AOs BiInts Bitmask Dets Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full Utils Molden FCIdump Generators_CAS CAS_SD_selected DDCI_selected
|
||||||
|
Loading…
Reference in New Issue
Block a user