LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 12:56:14 +01:00
Code Issues Releases Wiki Activity
69a60559eb
quantum_package/plugins/FOBOCI/H_apply_dressed_autonom.irp.f
Anthony Scemama 0821e76995 Extract CAS
2016-04-11 10:39:27 +02:00

573 lines
22 KiB
Fortran
Raw Blame History

subroutine H_apply_dressed_pert_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_generator, iproc_in , delta_ij_generators_, Ndet_generators,psi_det_generators_input,E_ref )
use omp_lib
use bitmasks
implicit none
BEGIN_DOC
! Generate all double excitations of key_in using the bit masks of holes and
! particles.
! Assume N_int is already provided.
END_DOC
integer,parameter :: size_max = 3072
integer, intent(in) :: Ndet_generators
double precision, intent(inout) :: delta_ij_generators_(Ndet_generators,Ndet_generators),E_ref
integer(bit_kind), intent(in) :: psi_det_generators_input(N_int,2,Ndet_generators)
integer ,intent(in) :: i_generator
integer(bit_kind),intent(in) :: key_in(N_int,2)
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_2(N_int,2), particl_2(N_int,2)
integer, intent(in) :: iproc_in
integer(bit_kind), allocatable :: hole_save(:,:)
integer(bit_kind), allocatable :: key(:,:),hole(:,:), particle(:,:)
integer(bit_kind), allocatable :: hole_tmp(:,:), particle_tmp(:,:)
integer(bit_kind), allocatable :: key_union_hole_part(:)
integer :: ii,i,jj,j,k,ispin,l
integer, allocatable :: occ_particle(:,:), occ_hole(:,:)
integer, allocatable :: occ_particle_tmp(:,:), occ_hole_tmp(:,:)
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_2(2),N_elec_in_key_part_2(2)
double precision :: mo_bielec_integral
logical :: is_a_two_holes_two_particles
integer, allocatable :: ia_ja_pairs(:,:,:)
integer, allocatable :: ib_jb_pairs(:,:)
double precision :: diag_H_mat_elem
integer :: iproc
integer :: jtest_vvvv
integer(omp_lock_kind), save :: lck, ifirst=0
if (ifirst == 0) then
!$ call omp_init_lock(lck)
ifirst=1
endif
logical :: check_double_excitation
logical :: is_a_1h1p
logical :: b_cycle
check_double_excitation = .True.
iproc = iproc_in
PROVIDE elec_num_tab
! !$OMP PARALLEL DEFAULT(SHARED) &
! !$OMP PRIVATE(i,j,k,l,keys_out,hole,particle, &
! !$OMP occ_particle,occ_hole,j_a,k_a,other_spin, &
! !$OMP hole_save,ispin,jj,l_a,ib_jb_pairs,array_pairs, &
! !$OMP accu,i_a,hole_tmp,particle_tmp,occ_particle_tmp, &
! !$OMP occ_hole_tmp,key_idx,i_b,j_b,key,N_elec_in_key_part_1,&
! !$OMP N_elec_in_key_hole_1,N_elec_in_key_part_2, &
! !$OMP N_elec_in_key_hole_2,ia_ja_pairs,key_union_hole_part) &
! !$OMP SHARED(key_in,N_int,elec_num_tab,mo_tot_num, &
! !$OMP hole_1, particl_1, hole_2, particl_2, &
! !$OMP elec_alpha_num,i_generator) FIRSTPRIVATE(iproc)
!$ iproc = omp_get_thread_num()
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),key_union_hole_part(N_int))
!!!! First couple hole particle
do j = 1, N_int
hole(j,1) = iand(hole_1(j,1),key_in(j,1))
hole(j,2) = iand(hole_1(j,2),key_in(j,2))
particle(j,1) = iand(xor(particl_1(j,1),key_in(j,1)),particl_1(j,1))
particle(j,2) = iand(xor(particl_1(j,2),key_in(j,2)),particl_1(j,2))
enddo
call bitstring_to_list(particle(1,1),occ_particle(1,1),N_elec_in_key_part_1(1),N_int)
call bitstring_to_list(particle(1,2),occ_particle(1,2),N_elec_in_key_part_1(2),N_int)
call bitstring_to_list(hole(1,1),occ_hole(1,1),N_elec_in_key_hole_1(1),N_int)
call bitstring_to_list(hole(1,2),occ_hole(1,2),N_elec_in_key_hole_1(2),N_int)
allocate (ia_ja_pairs(2,0:(elec_alpha_num)*mo_tot_num,2), &
ib_jb_pairs(2,0:(elec_alpha_num)*mo_tot_num))
do ispin=1,2
i=0
do ii=N_elec_in_key_hole_1(ispin),1,-1 ! hole
i_a = occ_hole(ii,ispin)
ASSERT (i_a > 0)
ASSERT (i_a <= mo_tot_num)
do jj=1,N_elec_in_key_part_1(ispin) !particle
j_a = occ_particle(jj,ispin)
ASSERT (j_a > 0)
ASSERT (j_a <= mo_tot_num)
i += 1
ia_ja_pairs(1,i,ispin) = i_a
ia_ja_pairs(2,i,ispin) = j_a
enddo
enddo
ia_ja_pairs(1,0,ispin) = i
enddo
key_idx = 0
integer :: i_a,j_a,i_b,j_b,k_a,l_a,k_b,l_b
integer(bit_kind) :: test(N_int,2)
double precision :: accu
logical, allocatable :: array_pairs(:,:)
allocate(array_pairs(mo_tot_num,mo_tot_num))
accu = 0.d0
do ispin=1,2
other_spin = iand(ispin,1)+1
! !$OMP DO SCHEDULE (static)
do ii=1,ia_ja_pairs(1,0,ispin)
i_a = ia_ja_pairs(1,ii,ispin)
ASSERT (i_a > 0)
ASSERT (i_a <= mo_tot_num)
j_a = ia_ja_pairs(2,ii,ispin)
ASSERT (j_a > 0)
ASSERT (j_a <= mo_tot_num)
hole = key_in
k = ishft(i_a-1,-bit_kind_shift)+1
j = i_a-ishft(k-1,bit_kind_shift)-1
hole(k,ispin) = ibclr(hole(k,ispin),j)
k_a = ishft(j_a-1,-bit_kind_shift)+1
l_a = j_a-ishft(k_a-1,bit_kind_shift)-1
hole(k_a,ispin) = ibset(hole(k_a,ispin),l_a)
!!!! Second couple hole particle
do j = 1, N_int
hole_tmp(j,1) = iand(hole_2(j,1),hole(j,1))
hole_tmp(j,2) = iand(hole_2(j,2),hole(j,2))
particle_tmp(j,1) = iand(xor(particl_2(j,1),hole(j,1)),particl_2(j,1))
particle_tmp(j,2) = iand(xor(particl_2(j,2),hole(j,2)),particl_2(j,2))
enddo
call bitstring_to_list(particle_tmp(1,1),occ_particle_tmp(1,1),N_elec_in_key_part_2(1),N_int)
call bitstring_to_list(particle_tmp(1,2),occ_particle_tmp(1,2),N_elec_in_key_part_2(2),N_int)
call bitstring_to_list(hole_tmp (1,1),occ_hole_tmp (1,1),N_elec_in_key_hole_2(1),N_int)
call bitstring_to_list(hole_tmp (1,2),occ_hole_tmp (1,2),N_elec_in_key_hole_2(2),N_int)
! hole = a^(+)_j_a(ispin) a_i_a(ispin)|key_in> : mono exc :: orb(i_a,ispin) --> orb(j_a,ispin)
hole_save = hole
! Build array of the non-zero integrals of second excitation
array_pairs = .True.
if (ispin == 1) then
integer :: jjj
i=0
do kk = 1,N_elec_in_key_hole_2(other_spin)
i_b = occ_hole_tmp(kk,other_spin)
ASSERT (i_b > 0)
ASSERT (i_b <= mo_tot_num)
do jjj=1,N_elec_in_key_part_2(other_spin) ! particule
j_b = occ_particle_tmp(jjj,other_spin)
ASSERT (j_b > 0)
ASSERT (j_b <= mo_tot_num)
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,other_spin) = ibclr(hole(k,other_spin),j)
key = hole
k = ishft(j_b-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_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
call standard_dress(delta_ij_generators_,size_max,Ndet_generators,i_generator,key_idx,keys_out,N_int,iproc,psi_det_generators_input,E_ref)
key_idx = 0
endif
enddo
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
call standard_dress(delta_ij_generators_,size_max,Ndet_generators,i_generator,key_idx,keys_out,N_int,iproc,psi_det_generators_input,E_ref)
key_idx = 0
endif
enddo ! kk
enddo ! ii
! !$OMP ENDDO NOWAIT
enddo ! ispin
call standard_dress(delta_ij_generators_,size_max,Ndet_generators,i_generator,key_idx,keys_out,N_int,iproc,psi_det_generators_input,E_ref)
deallocate (ia_ja_pairs, ib_jb_pairs, &
keys_out, hole_save, &
key,hole, particle, hole_tmp,&
particle_tmp, occ_particle, &
occ_hole, occ_particle_tmp,&
occ_hole_tmp,array_pairs,key_union_hole_part)
! !$OMP END PARALLEL
end
subroutine H_apply_dressed_pert_monoexc(key_in, hole_1,particl_1,i_generator,iproc_in , delta_ij_generators_, Ndet_generators,psi_det_generators_input,E_ref )
use omp_lib
use bitmasks
implicit none
BEGIN_DOC
! Generate all single excitations of key_in using the bit masks of holes and
! particles.
! Assume N_int is already provided.
END_DOC
integer,parameter :: size_max = 3072
integer, intent(in) :: Ndet_generators
double precision, intent(in) :: E_ref
double precision, intent(inout) :: delta_ij_generators_(Ndet_generators,Ndet_generators)
integer(bit_kind), intent(in) :: psi_det_generators_input(N_int,2,Ndet_generators)
integer ,intent(in) :: i_generator
integer(bit_kind),intent(in) :: key_in(N_int,2)
integer(bit_kind),intent(in) :: hole_1(N_int,2), particl_1(N_int,2)
integer, intent(in) :: iproc_in
integer(bit_kind),allocatable :: keys_out(:,:,:)
integer(bit_kind),allocatable :: hole_save(:,:)
integer(bit_kind),allocatable :: key(:,:),hole(:,:), particle(:,:)
integer(bit_kind),allocatable :: hole_tmp(:,:), particle_tmp(:,:)
integer(bit_kind),allocatable :: hole_2(:,:), particl_2(:,:)
integer :: ii,i,jj,j,k,ispin,l
integer,allocatable :: occ_particle(:,:), occ_hole(:,:)
integer,allocatable :: occ_particle_tmp(:,:), occ_hole_tmp(:,:)
integer,allocatable :: ib_jb_pairs(:,:)
integer :: kk,pp,other_spin,key_idx
integer :: N_elec_in_key_hole_1(2),N_elec_in_key_part_1(2)
integer :: N_elec_in_key_hole_2(2),N_elec_in_key_part_2(2)
logical :: is_a_two_holes_two_particles
integer(bit_kind), allocatable :: key_union_hole_part(:)
integer, allocatable :: ia_ja_pairs(:,:,:)
logical, allocatable :: array_pairs(:,:)
double precision :: diag_H_mat_elem
integer(omp_lock_kind), save :: lck, ifirst=0
integer :: iproc
logical :: check_double_excitation
logical :: is_a_1h1p
logical :: is_a_1h
logical :: is_a_1p
iproc = iproc_in
check_double_excitation = .True.
check_double_excitation = .False.
if (ifirst == 0) then
ifirst=1
!!$ call omp_init_lock(lck)
endif
PROVIDE elec_num_tab
! !$OMP PARALLEL DEFAULT(SHARED) &
! !$OMP PRIVATE(i,j,k,l,keys_out,hole,particle, &
! !$OMP occ_particle,occ_hole,j_a,k_a,other_spin, &
! !$OMP hole_save,ispin,jj,l_a,ib_jb_pairs,array_pairs, &
! !$OMP accu,i_a,hole_tmp,particle_tmp,occ_particle_tmp, &
! !$OMP occ_hole_tmp,key_idx,i_b,j_b,key,N_elec_in_key_part_1,&
! !$OMP N_elec_in_key_hole_1,N_elec_in_key_part_2, &
! !$OMP N_elec_in_key_hole_2,ia_ja_pairs,key_union_hole_part) &
! !$OMP SHARED(key_in,N_int,elec_num_tab,mo_tot_num, &
! !$OMP hole_1, particl_1, hole_2, particl_2, &
! !$OMP elec_alpha_num,i_generator) FIRSTPRIVATE(iproc)
!!$ iproc = omp_get_thread_num()
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),key_union_hole_part(N_int))
!!!! First couple hole particle
do j = 1, N_int
hole(j,1) = iand(hole_1(j,1),key_in(j,1))
hole(j,2) = iand(hole_1(j,2),key_in(j,2))
particle(j,1) = iand(xor(particl_1(j,1),key_in(j,1)),particl_1(j,1))
particle(j,2) = iand(xor(particl_1(j,2),key_in(j,2)),particl_1(j,2))
enddo
call bitstring_to_list(particle(1,1),occ_particle(1,1),N_elec_in_key_part_1(1),N_int)
call bitstring_to_list(particle(1,2),occ_particle(1,2),N_elec_in_key_part_1(2),N_int)
call bitstring_to_list(hole (1,1),occ_hole (1,1),N_elec_in_key_hole_1(1),N_int)
call bitstring_to_list(hole (1,2),occ_hole (1,2),N_elec_in_key_hole_1(2),N_int)
allocate (ia_ja_pairs(2,0:(elec_alpha_num)*mo_tot_num,2))
do ispin=1,2
i=0
do ii=N_elec_in_key_hole_1(ispin),1,-1 ! hole
i_a = occ_hole(ii,ispin)
do jj=1,N_elec_in_key_part_1(ispin) !particule
j_a = occ_particle(jj,ispin)
i += 1
ia_ja_pairs(1,i,ispin) = i_a
ia_ja_pairs(2,i,ispin) = j_a
enddo
enddo
ia_ja_pairs(1,0,ispin) = i
enddo
key_idx = 0
integer :: i_a,j_a,i_b,j_b,k_a,l_a,k_b,l_b
integer(bit_kind) :: test(N_int,2)
double precision :: accu
accu = 0.d0
integer :: jjtest,na,nb
do ispin=1,2
other_spin = iand(ispin,1)+1
! !$OMP DO SCHEDULE (static)
do ii=1,ia_ja_pairs(1,0,ispin)
i_a = ia_ja_pairs(1,ii,ispin)
j_a = ia_ja_pairs(2,ii,ispin)
hole = key_in
k = ishft(i_a-1,-bit_kind_shift)+1
j = i_a-ishft(k-1,bit_kind_shift)-1
hole(k,ispin) = ibclr(hole(k,ispin),j)
k_a = ishft(j_a-1,-bit_kind_shift)+1
l_a = j_a-ishft(k_a-1,bit_kind_shift)-1
hole(k_a,ispin) = ibset(hole(k_a,ispin),l_a)
na = 0
nb = 0
! if (is_a_1h(hole)) then
! cycle
! endif
! if (is_a_1p(hole)) then
! cycle
! endif
key_idx += 1
do k=1,N_int
keys_out(k,1,key_idx) = hole(k,1)
keys_out(k,2,key_idx) = hole(k,2)
enddo
if (key_idx == size_max) then
call standard_dress(delta_ij_generators_,size_max,Ndet_generators,i_generator,key_idx,keys_out,N_int,iproc,psi_det_generators_input,E_ref)
key_idx = 0
endif
enddo ! ii
! !$OMP ENDDO NOWAIT
enddo ! ispin
call standard_dress(delta_ij_generators_,size_max,Ndet_generators,i_generator,key_idx,keys_out,N_int,iproc,psi_det_generators_input,E_ref)
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,key_union_hole_part)
! !$OMP END PARALLEL
end
subroutine H_apply_dressed_pert(delta_ij_generators_, Ndet_generators,psi_det_generators_input,E_ref)
implicit none
use omp_lib
use bitmasks
BEGIN_DOC
! Calls H_apply on the HF determinant and selects all connected single and double
! excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
END_DOC
integer, intent(in) :: Ndet_generators
double precision, intent(in) :: E_ref
double precision, intent(inout) :: delta_ij_generators_(Ndet_generators,Ndet_generators)
integer(bit_kind), intent(in) :: psi_det_generators_input(N_int,2,Ndet_generators)
integer :: i_generator, nmax
double precision :: wall_0, wall_1
integer(omp_lock_kind) :: lck
integer(bit_kind), allocatable :: mask(:,:,:)
integer :: ispin, k
integer :: iproc
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map
nmax = mod( Ndet_generators,nproc )
! !$ call omp_init_lock(lck)
call wall_time(wall_0)
iproc = 0
allocate( mask(N_int,2,6) )
do i_generator=1,nmax
! ! Create bit masks for holes and particles
do ispin=1,2
do k=1,N_int
mask(k,ispin,s_hole) = &
iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), &
psi_det_generators_input(k,ispin,i_generator) )
mask(k,ispin,s_part) = &
iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), &
not(psi_det_generators_input(k,ispin,i_generator)) )
mask(k,ispin,d_hole1) = &
iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), &
psi_det_generators_input(k,ispin,i_generator) )
mask(k,ispin,d_part1) = &
iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), &
not(psi_det_generators_input(k,ispin,i_generator)) )
mask(k,ispin,d_hole2) = &
iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), &
psi_det_generators_input(k,ispin,i_generator) )
mask(k,ispin,d_part2) = &
iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), &
not(psi_det_generators_input(k,ispin,i_generator)) )
enddo
enddo
if(.False.)then
call H_apply_dressed_pert_diexc(psi_det_generators_input(1,1,i_generator), &
mask(1,1,d_hole1), mask(1,1,d_part1), &
mask(1,1,d_hole2), mask(1,1,d_part2), &
i_generator, iproc , delta_ij_generators_, Ndet_generators,psi_det_generators_input,E_ref)
endif
if(.True.)then
call H_apply_dressed_pert_monoexc(psi_det_generators_input(1,1,i_generator), &
mask(1,1,s_hole ), mask(1,1,s_part ), &
i_generator, iproc , delta_ij_generators_, Ndet_generators,psi_det_generators_input,E_ref)
endif
call wall_time(wall_1)
if (wall_1 - wall_0 > 2.d0) then
write(output_determinants,*) &
100.*float(i_generator)/float(Ndet_generators), '% in ', wall_1-wall_0, 's'
wall_0 = wall_1
endif
enddo
deallocate( mask )
! !$OMP PARALLEL DEFAULT(SHARED) &
! !$OMP PRIVATE(i_generator,wall_1,wall_0,ispin,k,mask,iproc)
call wall_time(wall_0)
! !$ iproc = omp_get_thread_num()
allocate( mask(N_int,2,6) )
! !$OMP DO SCHEDULE(dynamic,1)
do i_generator=nmax+1,Ndet_generators
! Create bit masks for holes and particles
do ispin=1,2
do k=1,N_int
mask(k,ispin,s_hole) = &
iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), &
psi_det_generators_input(k,ispin,i_generator) )
mask(k,ispin,s_part) = &
iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), &
not(psi_det_generators_input(k,ispin,i_generator)) )
mask(k,ispin,d_hole1) = &
iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), &
psi_det_generators_input(k,ispin,i_generator) )
mask(k,ispin,d_part1) = &
iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), &
not(psi_det_generators_input(k,ispin,i_generator)) )
mask(k,ispin,d_hole2) = &
iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), &
psi_det_generators_input(k,ispin,i_generator) )
mask(k,ispin,d_part2) = &
iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), &
not (psi_det_generators_input(k,ispin,i_generator)) )
enddo
enddo
if(.False.)then
call H_apply_dressed_pert_diexc(psi_det_generators_input(1,1,i_generator), &
mask(1,1,d_hole1), mask(1,1,d_part1), &
mask(1,1,d_hole2), mask(1,1,d_part2), &
i_generator, iproc , delta_ij_generators_, Ndet_generators,psi_det_generators_input,E_ref)
endif
if(.True.)then
call H_apply_dressed_pert_monoexc(psi_det_generators_input(1,1,i_generator), &
mask(1,1,s_hole ), mask(1,1,s_part ), &
i_generator, iproc , delta_ij_generators_, Ndet_generators,psi_det_generators_input,E_ref)
endif
! !$ call omp_set_lock(lck)
call wall_time(wall_1)
if (wall_1 - wall_0 > 2.d0) then
write(output_determinants,*) &
100.*float(i_generator)/float(Ndet_generators), '% in ', wall_1-wall_0, 's'
wall_0 = wall_1
endif
! !$ call omp_unset_lock(lck)
enddo
! !$OMP END DO
deallocate( mask )
! !$OMP END PARALLEL
! !$ call omp_destroy_lock(lck)
end
Reference in New Issue View Git Blame Copy Permalink