mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 04:43:45 +01:00
starting cisd complex
This commit is contained in:
Kevin Gasperich
parent
9e0e696e69
commit
2e2c403b16
@ -56,10 +56,14 @@ subroutine run
|
||||
double precision :: cisdq(N_states), delta_e
|
||||
double precision,external :: diag_h_mat_elem
|
||||
|
||||
if(pseudo_sym)then
|
||||
call H_apply_cisd_sym
|
||||
if (is_complex) then
|
||||
call H_apply_cisd_kpts
|
||||
else
|
||||
call H_apply_cisd
|
||||
if(pseudo_sym)then
|
||||
call H_apply_cisd_sym
|
||||
else
|
||||
call H_apply_cisd
|
||||
endif
|
||||
endif
|
||||
if (is_complex) then
|
||||
psi_coef_complex = ci_eigenvectors_complex
|
||||
|
||||
666
src/cisd/kpts_cisd.irp.f
Normal file
666
src/cisd/kpts_cisd.irp.f
Normal file
@ -0,0 +1,666 @@
|
||||
|
||||
subroutine H_apply_cisd_kpts_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
||||
implicit none
|
||||
integer(bit_kind), intent(in) :: key_in(N_int, 2), hole_1(N_int, 2), hole_2(N_int, 2)
|
||||
integer(bit_kind), intent(in) :: particl_1(N_int, 2), particl_2(N_int, 2)
|
||||
integer(bit_kind) :: p1_mask(N_int, 2), p2_mask(N_int, 2), tmp
|
||||
integer,intent(in) :: i_generator,iproc_in
|
||||
integer :: status(N_int*bit_kind_size, 2)
|
||||
integer :: highest, p1,p2,sp,ni,i,mi,nt,ns,k
|
||||
double precision, intent(in) :: fock_diag_tmp(2,mo_num+1)
|
||||
integer(bit_kind), intent(in) :: key_prev(N_int, 2, *)
|
||||
PROVIDE N_int
|
||||
PROVIDE N_det
|
||||
|
||||
|
||||
|
||||
highest = 0
|
||||
do k=1,N_int*bit_kind_size
|
||||
status(k,1) = 0
|
||||
status(k,2) = 0
|
||||
enddo
|
||||
do sp=1,2
|
||||
do ni=1,N_int
|
||||
do i=1,bit_kind_size
|
||||
if(iand(1_bit_kind,shiftr(key_in(ni, sp), (i-1))) == 0) then
|
||||
cycle
|
||||
end if
|
||||
mi = (ni-1)*bit_kind_size+i
|
||||
status(mi, sp) = int(iand(1_bit_kind,shiftr(hole_1(ni,sp),(i-1))),4)
|
||||
status(mi, sp) = status(mi, sp) + 2*int(iand(1_bit_kind,shiftr(hole_2(ni,sp),(i-1))),4)
|
||||
if(status(mi, sp) /= 0 .and. mi > highest) then
|
||||
highest = mi
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
do sp=1,2
|
||||
do p1=1,highest
|
||||
if(status(p1, sp) == 0) then
|
||||
cycle
|
||||
end if
|
||||
do p2=1,highest
|
||||
if(status(p2, sp) == 0) then
|
||||
cycle
|
||||
end if
|
||||
if((status(p1, sp) == 1 .and. status(p2, sp) > 1) .or. &
|
||||
(status(p1, sp) == 2 .and. status(p2, sp) == 3) .or. &
|
||||
(status(p1, sp) == 3 .and. status(p2, sp) == 3 .and. p2 > p1)) then
|
||||
call H_apply_cisd_kpts_diexcP(key_in, sp, p1, particl_1, sp, p2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
do p1=1,highest
|
||||
if(status(p1, 1) == 0) then
|
||||
cycle
|
||||
end if
|
||||
do p2=1,highest
|
||||
if(status(p2, 2) == 0) then
|
||||
cycle
|
||||
end if
|
||||
if((status(p1, 1) == 3) .or. &
|
||||
(status(p1, 1) == 1 .and. status(p2, 2) >= 2) .or. &
|
||||
(status(p1, 1) == 2 .and. status(p2, 2) /= 2)) then
|
||||
|
||||
call H_apply_cisd_kpts_diexcP(key_in, 1, p1, particl_1, 2, p2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine H_apply_cisd_kpts_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
||||
implicit none
|
||||
integer(bit_kind), intent(in) :: key_in(N_int, 2), particl_1(N_int, 2), particl_2(N_int, 2)
|
||||
double precision, intent(in) :: fock_diag_tmp(2,mo_num+1)
|
||||
integer(bit_kind) :: p1_mask(N_int, 2), p2_mask(N_int, 2), key_mask(N_int, 2)
|
||||
integer,intent(in) :: fs1,fs2,i_generator,iproc_in, fh1,fh2
|
||||
integer(bit_kind) :: miniList(N_int, 2, N_det)
|
||||
integer :: n_minilist, n_alpha, n_beta, deg(2), i, ni, k
|
||||
|
||||
integer(bit_kind), parameter :: one = 1_bit_kind
|
||||
|
||||
do k=1,N_int
|
||||
p1_mask(k,1) = 0_bit_kind
|
||||
p1_mask(k,2) = 0_bit_kind
|
||||
p2_mask(k,1) = 0_bit_kind
|
||||
p2_mask(k,2) = 0_bit_kind
|
||||
enddo
|
||||
p1_mask(shiftr(fh1-1,bit_kind_shift) + 1, fs1) = shiftl(one,iand(fh1-1,bit_kind_size-1))
|
||||
p2_mask(shiftr(fh2-1,bit_kind_shift) + 1, fs2) = shiftl(one,iand(fh2-1,bit_kind_size-1))
|
||||
|
||||
do k=1,N_int
|
||||
key_mask(k,1) = key_in(k,1)
|
||||
key_mask(k,2) = key_in(k,2)
|
||||
enddo
|
||||
|
||||
key_mask(shiftr(fh1-1,bit_kind_shift) + 1, fs1) -= shiftl(one,iand(fh1-1,bit_kind_size-1))
|
||||
key_mask(shiftr(fh2-1,bit_kind_shift) + 1, fs2) -= shiftl(one,iand(fh2-1,bit_kind_size-1))
|
||||
|
||||
|
||||
call H_apply_cisd_kpts_diexcOrg(key_in, key_mask, p1_mask, particl_1, p2_mask, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine H_apply_cisd_kpts_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
||||
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 = 8192
|
||||
|
||||
integer ,intent(in) :: i_generator
|
||||
integer(bit_kind),intent(in) :: key_in(N_int,2), key_mask(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
|
||||
double precision, intent(in) :: fock_diag_tmp(2,mo_num+1)
|
||||
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_two_e_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
|
||||
|
||||
logical :: check_double_excitation
|
||||
logical :: is_a_1h1p
|
||||
logical :: is_a_1h2p
|
||||
logical :: is_a_1h
|
||||
logical :: is_a_1p
|
||||
logical :: is_a_2p
|
||||
logical :: is_a_2h1p
|
||||
logical :: is_a_2h
|
||||
logical :: b_cycle
|
||||
logical :: yes_no
|
||||
check_double_excitation = .True.
|
||||
iproc = iproc_in
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
!$ 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_ab(particle,occ_particle,N_elec_in_key_part_1,N_int)
|
||||
call bitstring_to_list_ab(hole,occ_hole,N_elec_in_key_hole_1,N_int)
|
||||
allocate (ia_ja_pairs(2,0:(elec_alpha_num)*mo_num,2), &
|
||||
ib_jb_pairs(2,0:(elec_alpha_num)*mo_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_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_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_num,mo_num))
|
||||
accu = 0.d0
|
||||
do ispin=1,2
|
||||
other_spin = iand(ispin,1)+1
|
||||
|
||||
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_num)
|
||||
j_a = ia_ja_pairs(2,ii,ispin)
|
||||
ASSERT (j_a > 0)
|
||||
ASSERT (j_a <= mo_num)
|
||||
hole = key_in
|
||||
k = shiftr(i_a-1,bit_kind_shift)+1
|
||||
j = i_a-shiftl(k-1,bit_kind_shift)-1
|
||||
hole(k,ispin) = ibclr(hole(k,ispin),j)
|
||||
k_a = shiftr(j_a-1,bit_kind_shift)+1
|
||||
l_a = j_a-shiftl(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_ab(particle_tmp,occ_particle_tmp,N_elec_in_key_part_2,N_int)
|
||||
call bitstring_to_list_ab(hole_tmp,occ_hole_tmp,N_elec_in_key_hole_2,N_int)
|
||||
|
||||
! hole = a^(+)_j_a(ispin) a_i_a(ispin)|key_in> : single 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_num)
|
||||
do jjj=1,N_elec_in_key_part_2(other_spin) ! particle
|
||||
j_b = occ_particle_tmp(jjj,other_spin)
|
||||
ASSERT (j_b > 0)
|
||||
ASSERT (j_b <= mo_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 = shiftr(i_b-1,bit_kind_shift)+1
|
||||
j = i_b-shiftl(k-1,bit_kind_shift)-1
|
||||
hole(k,other_spin) = ibclr(hole(k,other_spin),j)
|
||||
key = hole
|
||||
k = shiftr(j_b-1,bit_kind_shift)+1
|
||||
l = j_b-shiftl(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 fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)
|
||||
key_idx = 0
|
||||
endif
|
||||
enddo
|
||||
endif
|
||||
|
||||
! does all the single 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_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_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 = shiftr(i_b-1,bit_kind_shift)+1
|
||||
j = i_b-shiftl(k-1,bit_kind_shift)-1
|
||||
hole(k,ispin) = ibclr(hole(k,ispin),j)
|
||||
key = hole
|
||||
k = shiftr(j_b-1,bit_kind_shift)+1
|
||||
l = j_b-shiftl(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 fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)
|
||||
key_idx = 0
|
||||
endif
|
||||
enddo ! kk
|
||||
|
||||
enddo ! ii
|
||||
|
||||
enddo ! ispin
|
||||
call fill_h_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)
|
||||
|
||||
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)
|
||||
|
||||
|
||||
end
|
||||
|
||||
subroutine H_apply_cisd_kpts_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in )
|
||||
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 = 8192
|
||||
|
||||
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
|
||||
double precision, intent(in) :: fock_diag_tmp(2,mo_num+1)
|
||||
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 :: iproc
|
||||
|
||||
integer(bit_kind) :: key_mask(N_int, 2)
|
||||
|
||||
logical :: check_double_excitation
|
||||
logical :: is_a_2h1p
|
||||
logical :: is_a_2h
|
||||
logical :: is_a_1h1p
|
||||
logical :: is_a_1h2p
|
||||
logical :: is_a_1h
|
||||
logical :: is_a_1p
|
||||
logical :: is_a_2p
|
||||
logical :: yes_no
|
||||
|
||||
do k=1,N_int
|
||||
key_mask(k,1) = 0_bit_kind
|
||||
key_mask(k,2) = 0_bit_kind
|
||||
enddo
|
||||
|
||||
iproc = iproc_in
|
||||
|
||||
check_double_excitation = .True.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
!$ 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_ab(particle,occ_particle,N_elec_in_key_part_1,N_int)
|
||||
call bitstring_to_list_ab(hole,occ_hole,N_elec_in_key_hole_1,N_int)
|
||||
allocate (ia_ja_pairs(2,0:(elec_alpha_num)*mo_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
|
||||
do ispin=1,2
|
||||
other_spin = iand(ispin,1)+1
|
||||
|
||||
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 = shiftr(i_a-1,bit_kind_shift)+1
|
||||
j = i_a-shiftl(k-1,bit_kind_shift)-1
|
||||
|
||||
hole(k,ispin) = ibclr(hole(k,ispin),j)
|
||||
k_a = shiftr(j_a-1,bit_kind_shift)+1
|
||||
l_a = j_a-shiftl(k_a-1,bit_kind_shift)-1
|
||||
|
||||
hole(k_a,ispin) = ibset(hole(k_a,ispin),l_a)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
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 fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)
|
||||
key_idx = 0
|
||||
endif
|
||||
enddo ! ii
|
||||
|
||||
enddo ! ispin
|
||||
call fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)
|
||||
|
||||
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)
|
||||
|
||||
|
||||
|
||||
end
|
||||
|
||||
subroutine H_apply_cisd_kpts()
|
||||
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 :: i_generator
|
||||
double precision :: wall_0, wall_1
|
||||
integer(bit_kind), allocatable :: mask(:,:,:)
|
||||
integer :: ispin, k
|
||||
integer :: iproc
|
||||
double precision, allocatable :: fock_diag_tmp(:,:)
|
||||
|
||||
integer :: kk,kh1,kh2,kp1,kp2
|
||||
integer(bit_kind), allocatable :: mask_kpts(:,:,:,:)
|
||||
|
||||
if (is_complex) then
|
||||
PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators_complex
|
||||
else
|
||||
PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators
|
||||
endif
|
||||
|
||||
call wall_time(wall_0)
|
||||
|
||||
iproc = 0
|
||||
!allocate( mask(N_int,2,6), fock_diag_tmp(2,mo_num+1) )
|
||||
allocate( mask_kpts(N_int,2,6,kpt_num), fock_diag_tmp(2,mo_num+1) )
|
||||
do i_generator=1,N_det_generators
|
||||
|
||||
! Compute diagonal of the Fock matrix
|
||||
call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
|
||||
|
||||
! Create bit masks for holes and particles
|
||||
do kk=1,kpt_num
|
||||
do ispin=1,2
|
||||
do k=1,N_int
|
||||
mask_kpts(k,ispin,s_hole,kk) = &
|
||||
iand(generators_bitmask_kpts(k,ispin,s_hole,kk), &
|
||||
psi_det_generators(k,ispin,i_generator) )
|
||||
mask_kpts(k,ispin,s_part,kk) = &
|
||||
iand(generators_bitmask_kpts(k,ispin,s_part,kk), &
|
||||
not(psi_det_generators(k,ispin,i_generator)) )
|
||||
mask_kpts(k,ispin,d_hole1,kk) = &
|
||||
iand(generators_bitmask_kpts(k,ispin,d_hole1,kk), &
|
||||
psi_det_generators(k,ispin,i_generator) )
|
||||
mask_kpts(k,ispin,d_part1,kk) = &
|
||||
iand(generators_bitmask_kpts(k,ispin,d_part1,kk), &
|
||||
not(psi_det_generators(k,ispin,i_generator)) )
|
||||
mask_kpts(k,ispin,d_hole2,kk) = &
|
||||
iand(generators_bitmask_kpts(k,ispin,d_hole2,kk), &
|
||||
psi_det_generators(k,ispin,i_generator) )
|
||||
mask_kpts(k,ispin,d_part2,kk) = &
|
||||
iand(generators_bitmask_kpts(k,ispin,d_part2,kk), &
|
||||
not(psi_det_generators(k,ispin,i_generator)) )
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
if(.True.)then
|
||||
do kh1=1,kpt_num
|
||||
do kh2=1,kh1
|
||||
do kp1=1,kpt_num
|
||||
kp2=kconserv(kh1,kh2,kp1)
|
||||
print*,'kh1h2p1p1',kh1,kh2,kp1,kp2
|
||||
print*,'size_before: ',h_apply_buffer(iproc)%n_det
|
||||
call H_apply_cisd_kpts_diexc(psi_det_generators(1,1,i_generator), &
|
||||
psi_det_generators(1,1,1), &
|
||||
mask_kpts(1,1,d_hole1,kh1), mask_kpts(1,1,d_part1,kp1), &
|
||||
mask_kpts(1,1,d_hole2,kh2), mask_kpts(1,1,d_part2,kp2), &
|
||||
fock_diag_tmp, i_generator, iproc )
|
||||
print*,'size_after: ',h_apply_buffer(iproc)%n_det
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
if(.True.)then
|
||||
do kk=1,kpt_num
|
||||
call H_apply_cisd_kpts_monoexc(psi_det_generators(1,1,i_generator), &
|
||||
mask_kpts(1,1,s_hole,kk), mask_kpts(1,1,s_part,kk), &
|
||||
fock_diag_tmp, i_generator, iproc )
|
||||
enddo
|
||||
endif
|
||||
call wall_time(wall_1)
|
||||
|
||||
if (wall_1 - wall_0 > 2.d0) then
|
||||
write(6,*) &
|
||||
100.*float(i_generator)/float(N_det_generators), '% in ', wall_1-wall_0, 's'
|
||||
wall_0 = wall_1
|
||||
endif
|
||||
enddo
|
||||
|
||||
!deallocate( mask, fock_diag_tmp )
|
||||
deallocate( mask_kpts, fock_diag_tmp )
|
||||
|
||||
call copy_H_apply_buffer_to_wf
|
||||
if (s2_eig) then
|
||||
call make_s2_eigenfunction
|
||||
endif
|
||||
if (is_complex) then
|
||||
SOFT_TOUCH psi_det psi_coef_complex N_det
|
||||
else
|
||||
SOFT_TOUCH psi_det psi_coef N_det
|
||||
endif
|
||||
|
||||
|
||||
! Sort H_jj to find the N_states lowest states
|
||||
integer :: i
|
||||
integer, allocatable :: iorder(:)
|
||||
double precision, allocatable :: H_jj(:)
|
||||
double precision, external :: diag_h_mat_elem
|
||||
allocate(H_jj(N_det),iorder(N_det))
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP SHARED(psi_det,N_int,H_jj,iorder,N_det) &
|
||||
!$OMP PRIVATE(i)
|
||||
!$OMP DO
|
||||
do i = 1, N_det
|
||||
H_jj(i) = diag_h_mat_elem(psi_det(1,1,i),N_int)
|
||||
iorder(i) = i
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call dsort(H_jj,iorder,N_det)
|
||||
if (is_complex) then
|
||||
do k=1,N_states
|
||||
psi_coef_complex(iorder(k),k) = (1.d0,0.d0)
|
||||
enddo
|
||||
else
|
||||
do k=1,N_states
|
||||
psi_coef(iorder(k),k) = 1.d0
|
||||
enddo
|
||||
endif
|
||||
deallocate(H_jj,iorder)
|
||||
|
||||
|
||||
end
|
||||
|
||||
Loading…
Reference in New Issue
Block a user