mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 12:03:30 +01:00
392 lines
12 KiB
Fortran
392 lines
12 KiB
Fortran
subroutine get_excitation_general(key_i,key_j, Nint,degree_array,holes_array, particles_array,phase)
|
|
use bitmasks
|
|
BEGIN_DOC
|
|
! returns the array, for each spin, of holes/particles between key_i and key_j
|
|
!
|
|
! with the following convention: a^+_{particle} a_{hole}|key_i> = |key_j>
|
|
END_DOC
|
|
include 'utils/constants.include.F'
|
|
implicit none
|
|
integer, intent(in) :: Nint
|
|
integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2)
|
|
integer, intent(out) :: holes_array(100,2),particles_array(100,2),degree_array(2)
|
|
double precision, intent(out) :: phase
|
|
integer :: ispin,k,i,pos
|
|
integer(bit_kind) :: key_hole, key_particle
|
|
integer(bit_kind) :: xorvec(N_int_max,2)
|
|
holes_array = -1
|
|
particles_array = -1
|
|
degree_array = 0
|
|
do i = 1, N_int
|
|
xorvec(i,1) = xor( key_i(i,1), key_j(i,1))
|
|
xorvec(i,2) = xor( key_i(i,2), key_j(i,2))
|
|
degree_array(1) += popcnt(xorvec(i,1))
|
|
degree_array(2) += popcnt(xorvec(i,2))
|
|
enddo
|
|
degree_array(1) = shiftr(degree_array(1),1)
|
|
degree_array(2) = shiftr(degree_array(2),1)
|
|
|
|
do ispin = 1, 2
|
|
k = 1
|
|
!!! GETTING THE HOLES
|
|
do i = 1, N_int
|
|
key_hole = iand(xorvec(i,ispin),key_i(i,ispin))
|
|
do while(key_hole .ne.0_bit_kind)
|
|
pos = trailz(key_hole)
|
|
holes_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
|
|
key_hole = ibclr(key_hole,pos)
|
|
k += 1
|
|
if(k .gt.100)then
|
|
print*,'WARNING in get_excitation_general'
|
|
print*,'More than a 100-th excitation for spin ',ispin
|
|
print*,'stoping ...'
|
|
stop
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo
|
|
do ispin = 1, 2
|
|
k = 1
|
|
!!! GETTING THE PARTICLES
|
|
do i = 1, N_int
|
|
key_particle = iand(xor(key_i(i,ispin),key_j(i,ispin)),key_j(i,ispin))
|
|
do while(key_particle .ne.0_bit_kind)
|
|
pos = trailz(key_particle)
|
|
particles_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
|
|
key_particle = ibclr(key_particle,pos)
|
|
k += 1
|
|
if(k .gt.100)then
|
|
print*,'WARNING in get_excitation_general '
|
|
print*,'More than a 100-th excitation for spin ',ispin
|
|
print*,'stoping ...'
|
|
stop
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo
|
|
integer :: h,p, i_ok
|
|
integer(bit_kind), allocatable :: det_i(:,:),det_ip(:,:)
|
|
integer :: exc(0:2,2,2)
|
|
double precision :: phase_tmp
|
|
allocate(det_i(Nint,2),det_ip(N_int,2))
|
|
det_i = key_i
|
|
phase = 1.d0
|
|
do ispin = 1, 2
|
|
do i = 1, degree_array(ispin)
|
|
h = holes_array(i,ispin)
|
|
p = particles_array(i,ispin)
|
|
det_ip = det_i
|
|
call do_single_excitation(det_ip,h,p,ispin,i_ok)
|
|
if(i_ok == -1)then
|
|
print*,'excitation was not possible '
|
|
stop
|
|
endif
|
|
call get_single_excitation(det_i,det_ip,exc,phase_tmp,Nint)
|
|
phase *= phase_tmp
|
|
det_i = det_ip
|
|
enddo
|
|
enddo
|
|
|
|
end
|
|
|
|
subroutine get_holes_general(key_i, key_j,Nint, holes_array)
|
|
use bitmasks
|
|
BEGIN_DOC
|
|
! returns the array, per spin, of holes between key_i and key_j
|
|
!
|
|
! with the following convention: a_{hole}|key_i> --> |key_j>
|
|
END_DOC
|
|
implicit none
|
|
integer, intent(in) :: Nint
|
|
integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2)
|
|
integer, intent(out) :: holes_array(100,2)
|
|
integer(bit_kind) :: key_hole
|
|
integer :: ispin,k,i,pos
|
|
holes_array = -1
|
|
do ispin = 1, 2
|
|
k = 1
|
|
do i = 1, N_int
|
|
key_hole = iand(xor(key_i(i,ispin),key_j(i,ispin)),key_i(i,ispin))
|
|
do while(key_hole .ne.0_bit_kind)
|
|
pos = trailz(key_hole)
|
|
holes_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
|
|
key_hole = ibclr(key_hole,pos)
|
|
k += 1
|
|
if(k .gt.100)then
|
|
print*,'WARNING in get_holes_general'
|
|
print*,'More than a 100-th excitation for spin ',ispin
|
|
print*,'stoping ...'
|
|
stop
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo
|
|
end
|
|
|
|
subroutine get_particles_general(key_i, key_j,Nint,particles_array)
|
|
use bitmasks
|
|
BEGIN_DOC
|
|
! returns the array, per spin, of particles between key_i and key_j
|
|
!
|
|
! with the following convention: a^dagger_{particle}|key_i> --> |key_j>
|
|
END_DOC
|
|
implicit none
|
|
integer, intent(in) :: Nint
|
|
integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2)
|
|
integer, intent(out) :: particles_array(100,2)
|
|
integer(bit_kind) :: key_particle
|
|
integer :: ispin,k,i,pos
|
|
particles_array = -1
|
|
do ispin = 1, 2
|
|
k = 1
|
|
do i = 1, N_int
|
|
key_particle = iand(xor(key_i(i,ispin),key_j(i,ispin)),key_j(i,ispin))
|
|
do while(key_particle .ne.0_bit_kind)
|
|
pos = trailz(key_particle)
|
|
particles_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
|
|
key_particle = ibclr(key_particle,pos)
|
|
k += 1
|
|
if(k .gt.100)then
|
|
print*,'WARNING in get_holes_general'
|
|
print*,'More than a 100-th excitation for spin ',ispin
|
|
print*,'Those are the two determinants'
|
|
call debug_det(key_i, N_int)
|
|
call debug_det(key_j, N_int)
|
|
print*,'stoping ...'
|
|
stop
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo
|
|
end
|
|
|
|
subroutine get_phase_general(key_i,Nint,degree, holes_array, particles_array,phase)
|
|
implicit none
|
|
integer, intent(in) :: degree(2), Nint
|
|
integer(bit_kind), intent(in) :: key_i(Nint,2)
|
|
integer, intent(in) :: holes_array(100,2),particles_array(100,2)
|
|
double precision, intent(out) :: phase
|
|
integer :: i,ispin,h,p, i_ok
|
|
integer(bit_kind), allocatable :: det_i(:,:),det_ip(:,:)
|
|
integer :: exc(0:2,2,2)
|
|
double precision :: phase_tmp
|
|
allocate(det_i(Nint,2),det_ip(N_int,2))
|
|
det_i = key_i
|
|
phase = 1.d0
|
|
do ispin = 1, 2
|
|
do i = 1, degree(ispin)
|
|
h = holes_array(i,ispin)
|
|
p = particles_array(i,ispin)
|
|
det_ip = det_i
|
|
call do_single_excitation(det_ip,h,p,ispin,i_ok)
|
|
if(i_ok == -1)then
|
|
print*,'excitation was not possible '
|
|
stop
|
|
endif
|
|
call get_single_excitation(det_i,det_ip,exc,phase_tmp,Nint)
|
|
phase *= phase_tmp
|
|
det_i = det_ip
|
|
enddo
|
|
enddo
|
|
|
|
end
|
|
|
|
subroutine H_tc_s2_u_0_with_pure_three(v_0, s_0, u_0, N_st, sze)
|
|
BEGIN_DOC
|
|
! Computes $v_0 = H^TC | u_0\rangle$ WITH PURE TRIPLE EXCITATION TERMS
|
|
!
|
|
! Assumes that the determinants are in psi_det
|
|
!
|
|
! istart, iend, ishift, istep are used in ZMQ parallelization.
|
|
END_DOC
|
|
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer, intent(in) :: N_st,sze
|
|
double precision, intent(in) :: u_0(sze,N_st)
|
|
double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
|
|
call H_tc_s2_u_0_opt(v_0, s_0, u_0, N_st, sze)
|
|
integer :: i,j,degree,ist
|
|
double precision :: hmono, htwoe, hthree, htot
|
|
do i = 1, N_det
|
|
do j = 1, N_det
|
|
call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
|
|
if(degree .ne. 3)cycle
|
|
call triple_htilde_mu_mat_fock_bi_ortho(N_int, psi_det(1,1,i), psi_det(1,1,j), hmono, htwoe, hthree, htot)
|
|
do ist = 1, N_st
|
|
v_0(i,ist) += htot * u_0(j,ist)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
end
|
|
|
|
subroutine H_tc_s2_u_0_with_pure_three_omp(v_0, s_0, u_0, N_st, sze)
|
|
BEGIN_DOC
|
|
! Computes $v_0 = H^TC | u_0\rangle$ WITH PURE TRIPLE EXCITATION TERMS
|
|
!
|
|
! Assumes that the determinants are in psi_det
|
|
!
|
|
! istart, iend, ishift, istep are used in ZMQ parallelization.
|
|
END_DOC
|
|
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer, intent(in) :: N_st,sze
|
|
double precision, intent(in) :: u_0(sze,N_st)
|
|
double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
|
|
call H_tc_s2_u_0_opt(v_0, s_0, u_0, N_st, sze)
|
|
integer :: i,j,degree,ist
|
|
double precision :: hmono, htwoe, hthree, htot
|
|
!$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8) &
|
|
!$OMP SHARED(N_st, N_det, N_int, psi_det, u_0, v_0) &
|
|
!$OMP PRIVATE(ist, i, j, degree, hmono, htwoe, hthree,htot)
|
|
do i = 1, N_det
|
|
do j = 1, N_det
|
|
call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
|
|
if(degree .ne. 3)cycle
|
|
call triple_htilde_mu_mat_fock_bi_ortho(N_int, psi_det(1,1,i), psi_det(1,1,j), hmono, htwoe, hthree, htot)
|
|
do ist = 1, N_st
|
|
v_0(i,ist) += htot * u_0(j,ist)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END PARALLEL DO
|
|
end
|
|
|
|
! ---
|
|
|
|
subroutine H_tc_s2_dagger_u_0_with_pure_three(v_0, s_0, u_0, N_st, sze)
|
|
BEGIN_DOC
|
|
! Computes $v_0 = (H^TC)^dagger | u_0\rangle$ WITH PURE TRIPLE EXCITATION TERMS
|
|
!
|
|
! Assumes that the determinants are in psi_det
|
|
!
|
|
! istart, iend, ishift, istep are used in ZMQ parallelization.
|
|
END_DOC
|
|
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer, intent(in) :: N_st,sze
|
|
double precision, intent(in) :: u_0(sze,N_st)
|
|
double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
|
|
call H_tc_s2_dagger_u_0_opt(v_0, s_0, u_0, N_st, sze)
|
|
integer :: i,j,degree,ist
|
|
double precision :: hmono, htwoe, hthree, htot
|
|
do i = 1, N_det
|
|
do j = 1, N_det
|
|
call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
|
|
if(degree .ne. 3)cycle
|
|
call triple_htilde_mu_mat_fock_bi_ortho(N_int, psi_det(1,1,j), psi_det(1,1,i), hmono, htwoe, hthree, htot)
|
|
do ist = 1, N_st
|
|
v_0(i,ist) += htot * u_0(j,ist)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
end
|
|
|
|
subroutine H_tc_s2_dagger_u_0_with_pure_three_omp(v_0, s_0, u_0, N_st, sze)
|
|
BEGIN_DOC
|
|
! Computes $v_0 = (H^TC)^dagger | u_0\rangle$ WITH PURE TRIPLE EXCITATION TERMS
|
|
!
|
|
! Assumes that the determinants are in psi_det
|
|
!
|
|
! istart, iend, ishift, istep are used in ZMQ parallelization.
|
|
END_DOC
|
|
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer, intent(in) :: N_st,sze
|
|
double precision, intent(in) :: u_0(sze,N_st)
|
|
double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
|
|
call H_tc_s2_dagger_u_0_opt(v_0, s_0, u_0, N_st, sze)
|
|
integer :: i,j,degree,ist
|
|
double precision :: hmono, htwoe, hthree, htot
|
|
!$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8) &
|
|
!$OMP SHARED(N_st, N_det, N_int, psi_det, u_0, v_0) &
|
|
!$OMP PRIVATE(ist, i, j, degree, hmono, htwoe, hthree,htot)
|
|
do i = 1, N_det
|
|
do j = 1, N_det
|
|
call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
|
|
if(degree .ne. 3)cycle
|
|
call triple_htilde_mu_mat_fock_bi_ortho(N_int, psi_det(1,1,j), psi_det(1,1,i), hmono, htwoe, hthree, htot)
|
|
do ist = 1, N_st
|
|
v_0(i,ist) += htot * u_0(j,ist)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END PARALLEL DO
|
|
end
|
|
|
|
! ---
|
|
subroutine triple_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
|
|
use bitmasks
|
|
BEGIN_DOC
|
|
! <key_j | H_tilde | key_i> for triple excitation
|
|
!!
|
|
!! WARNING !!
|
|
!
|
|
! Genuine triple excitations of the same spin are not yet implemented
|
|
END_DOC
|
|
implicit none
|
|
integer(bit_kind), intent(in) :: key_j(N_int,2),key_i(N_int,2)
|
|
integer, intent(in) :: Nint
|
|
double precision, intent(out) :: hmono, htwoe, hthree, htot
|
|
integer :: degree
|
|
integer :: h1, p1, h2, p2, s1, s2, h3, p3, s3
|
|
integer :: holes_array(100,2),particles_array(100,2),degree_array(2)
|
|
double precision :: phase,sym_3_e_int_from_6_idx_tensor
|
|
|
|
hmono = 0.d0
|
|
htwoe = 0.d0
|
|
hthree = 0.d0
|
|
htot = 0.d0
|
|
call get_excitation_general(key_j, key_i, Nint,degree_array,holes_array, particles_array,phase)
|
|
degree = degree_array(1) + degree_array(2)
|
|
if(degree .ne. 3)return
|
|
if(degree_array(1)==3.or.degree_array(2)==3)then
|
|
if(degree_array(1) == 3)then
|
|
h1 = holes_array(1,1)
|
|
h2 = holes_array(2,1)
|
|
h3 = holes_array(3,1)
|
|
p1 = particles_array(1,1)
|
|
p2 = particles_array(2,1)
|
|
p3 = particles_array(3,1)
|
|
else
|
|
h1 = holes_array(1,2)
|
|
h2 = holes_array(2,2)
|
|
h3 = holes_array(3,2)
|
|
p1 = particles_array(1,2)
|
|
p2 = particles_array(2,2)
|
|
p3 = particles_array(3,2)
|
|
endif
|
|
hthree = sym_3_e_int_from_6_idx_tensor(p3, p2, p1, h3, h2, h1)
|
|
else
|
|
if(degree_array(1) == 2.and.degree_array(2) == 1)then ! double alpha + single beta
|
|
h1 = holes_array(1,1)
|
|
h2 = holes_array(2,1)
|
|
h3 = holes_array(1,2)
|
|
p1 = particles_array(1,1)
|
|
p2 = particles_array(2,1)
|
|
p3 = particles_array(1,2)
|
|
else if(degree_array(2) == 2 .and. degree_array(1) == 1)then ! double beta + single alpha
|
|
h1 = holes_array(1,2)
|
|
h2 = holes_array(2,2)
|
|
h3 = holes_array(1,1)
|
|
p1 = particles_array(1,2)
|
|
p2 = particles_array(2,2)
|
|
p3 = particles_array(1,1)
|
|
else
|
|
print*,'PB !!'
|
|
stop
|
|
endif
|
|
hthree = three_body_ints_bi_ort(p3,p2,p1,h3,h2,h1) - three_body_ints_bi_ort(p3,p2,p1,h3,h1,h2)
|
|
endif
|
|
hthree *= phase
|
|
htot = hthree
|
|
end
|
|
|