mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-24 05:22:05 +02:00
671 lines
22 KiB
Fortran
671 lines
22 KiB
Fortran
|
|
subroutine orb_range_diagonal_contrib_to_two_rdm_ab_dm(det_1,c_1,big_array,dim1,orb_bitmask)
|
|
use bitmasks
|
|
BEGIN_DOC
|
|
! routine that update the DIAGONAL PART of the alpha/beta two body rdm in a specific range of orbitals
|
|
! c_1 is supposed to be a scalar quantity, such as state averaged coef
|
|
END_DOC
|
|
implicit none
|
|
integer, intent(in) :: dim1
|
|
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
|
integer(bit_kind), intent(in) :: det_1(N_int,2)
|
|
integer(bit_kind), intent(in) :: orb_bitmask(N_int)
|
|
double precision, intent(in) :: c_1
|
|
integer :: occ(N_int*bit_kind_size,2)
|
|
integer :: n_occ_ab(2)
|
|
integer :: i,j,h1,h2
|
|
call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
|
|
do i = 1, n_occ_ab(1)
|
|
h1 = occ(i,1)
|
|
do j = 1, n_occ_ab(2)
|
|
h2 = occ(j,2)
|
|
big_array(h1,h2,h1,h2) += c_1
|
|
enddo
|
|
enddo
|
|
end
|
|
|
|
|
|
subroutine orb_range_diagonal_contrib_to_all_two_rdm_dm(det_1,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
|
use bitmasks
|
|
BEGIN_DOC
|
|
! routine that update the DIAGONAL PART of the two body rdms in a specific range of orbitals for a given determinant det_1
|
|
!
|
|
! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
|
|
!
|
|
! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
|
|
!
|
|
! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
|
|
!
|
|
! ispin determines which spin-spin component of the two-rdm you will update
|
|
!
|
|
! ispin == 1 :: alpha/ alpha
|
|
! ispin == 2 :: beta / beta
|
|
! ispin == 3 :: alpha/ beta
|
|
! ispin == 4 :: spin traced <=> total two-rdm
|
|
END_DOC
|
|
implicit none
|
|
integer, intent(in) :: dim1,ispin
|
|
integer, intent(in) :: list_orb_reverse(mo_num)
|
|
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
|
integer(bit_kind), intent(in) :: det_1(N_int,2)
|
|
integer(bit_kind), intent(in) :: orb_bitmask(N_int)
|
|
double precision, intent(in) :: c_1
|
|
|
|
integer :: occ(N_int*bit_kind_size,2)
|
|
integer :: n_occ_ab(2)
|
|
integer :: i,j,h1,h2
|
|
integer(bit_kind) :: det_1_act(N_int,2)
|
|
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
|
do i = 1, N_int
|
|
det_1_act(i,1) = iand(det_1(i,1),orb_bitmask(i))
|
|
det_1_act(i,2) = iand(det_1(i,2),orb_bitmask(i))
|
|
enddo
|
|
|
|
!print*,'ahah'
|
|
!call debug_det(det_1_act,N_int)
|
|
!pause
|
|
alpha_alpha = .False.
|
|
beta_beta = .False.
|
|
alpha_beta = .False.
|
|
spin_trace = .False.
|
|
if( ispin == 1)then
|
|
alpha_alpha = .True.
|
|
else if(ispin == 2)then
|
|
beta_beta = .True.
|
|
else if(ispin == 3)then
|
|
alpha_beta = .True.
|
|
else if(ispin == 4)then
|
|
spin_trace = .True.
|
|
endif
|
|
BEGIN_DOC
|
|
! no factor 1/2 have to be taken into account as the permutations are already taken into account
|
|
END_DOC
|
|
call bitstring_to_list_ab(det_1_act, occ, n_occ_ab, N_int)
|
|
logical :: is_integer_in_string
|
|
integer :: i1,i2
|
|
if(alpha_beta)then
|
|
do i = 1, n_occ_ab(1)
|
|
i1 = occ(i,1)
|
|
! if(.not.is_integer_in_string(i1,orb_bitmask,N_int))cycle
|
|
do j = 1, n_occ_ab(2)
|
|
! if(.not.is_integer_in_string(i2,orb_bitmask,N_int))cycle
|
|
i2 = occ(j,2)
|
|
h1 = list_orb_reverse(i1)
|
|
h2 = list_orb_reverse(i2)
|
|
big_array(h1,h2,h1,h2) += c_1
|
|
enddo
|
|
enddo
|
|
else if (alpha_alpha)then
|
|
do i = 1, n_occ_ab(1)
|
|
i1 = occ(i,1)
|
|
! if(.not.is_integer_in_string(i1,orb_bitmask,N_int))cycle
|
|
do j = 1, n_occ_ab(1)
|
|
i2 = occ(j,1)
|
|
! if(.not.is_integer_in_string(i2,orb_bitmask,N_int))cycle
|
|
h1 = list_orb_reverse(i1)
|
|
h2 = list_orb_reverse(i2)
|
|
big_array(h1,h2,h1,h2) += 0.5d0 * c_1
|
|
big_array(h1,h2,h2,h1) -= 0.5d0 * c_1
|
|
enddo
|
|
enddo
|
|
else if (beta_beta)then
|
|
do i = 1, n_occ_ab(2)
|
|
i1 = occ(i,2)
|
|
! if(.not.is_integer_in_string(i1,orb_bitmask,N_int))cycle
|
|
do j = 1, n_occ_ab(2)
|
|
i2 = occ(j,2)
|
|
! if(.not.is_integer_in_string(i2,orb_bitmask,N_int))cycle
|
|
h1 = list_orb_reverse(i1)
|
|
h2 = list_orb_reverse(i2)
|
|
big_array(h1,h2,h1,h2) += 0.5d0 * c_1
|
|
big_array(h1,h2,h2,h1) -= 0.5d0 * c_1
|
|
enddo
|
|
enddo
|
|
else if(spin_trace)then
|
|
! 0.5 * (alpha beta + beta alpha)
|
|
do i = 1, n_occ_ab(1)
|
|
i1 = occ(i,1)
|
|
! if(.not.is_integer_in_string(i1,orb_bitmask,N_int))cycle
|
|
do j = 1, n_occ_ab(2)
|
|
i2 = occ(j,2)
|
|
! if(.not.is_integer_in_string(i2,orb_bitmask,N_int))cycle
|
|
h1 = list_orb_reverse(i1)
|
|
h2 = list_orb_reverse(i2)
|
|
big_array(h1,h2,h1,h2) += 0.5d0 * (c_1 )
|
|
big_array(h2,h1,h2,h1) += 0.5d0 * (c_1 )
|
|
enddo
|
|
enddo
|
|
!stop
|
|
do i = 1, n_occ_ab(1)
|
|
i1 = occ(i,1)
|
|
! if(.not.is_integer_in_string(i1,orb_bitmask,N_int))cycle
|
|
do j = 1, n_occ_ab(1)
|
|
i2 = occ(j,1)
|
|
! if(.not.is_integer_in_string(i2,orb_bitmask,N_int))cycle
|
|
h1 = list_orb_reverse(i1)
|
|
h2 = list_orb_reverse(i2)
|
|
big_array(h1,h2,h1,h2) += 0.5d0 * c_1
|
|
big_array(h1,h2,h2,h1) -= 0.5d0 * c_1
|
|
enddo
|
|
enddo
|
|
do i = 1, n_occ_ab(2)
|
|
i1 = occ(i,2)
|
|
! if(.not.is_integer_in_string(i1,orb_bitmask,N_int))cycle
|
|
do j = 1, n_occ_ab(2)
|
|
i2 = occ(j,2)
|
|
! if(.not.is_integer_in_string(i2,orb_bitmask,N_int))cycle
|
|
h1 = list_orb_reverse(i1)
|
|
h2 = list_orb_reverse(i2)
|
|
big_array(h1,h2,h1,h2) += 0.5d0 * c_1
|
|
big_array(h1,h2,h2,h1) -= 0.5d0 * c_1
|
|
enddo
|
|
enddo
|
|
endif
|
|
end
|
|
|
|
|
|
subroutine orb_range_off_diagonal_double_to_two_rdm_ab_dm(det_1,det_2,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
|
use bitmasks
|
|
BEGIN_DOC
|
|
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
|
|
!
|
|
! a given couple of determinant det_1, det_2 being a alpha/beta DOUBLE excitation with respect to one another
|
|
!
|
|
! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
|
|
!
|
|
! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
|
|
!
|
|
! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
|
|
!
|
|
! ispin determines which spin-spin component of the two-rdm you will update
|
|
!
|
|
! ispin == 1 :: alpha/ alpha
|
|
! ispin == 2 :: beta / beta
|
|
! ispin == 3 :: alpha/ beta
|
|
! ispin == 4 :: spin traced <=> total two-rdm
|
|
!
|
|
! here, only ispin == 3 or 4 will do something
|
|
END_DOC
|
|
implicit none
|
|
integer, intent(in) :: dim1,ispin
|
|
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
|
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
|
|
integer(bit_kind), intent(in) :: orb_bitmask(N_int)
|
|
integer, intent(in) :: list_orb_reverse(mo_num)
|
|
double precision, intent(in) :: c_1
|
|
integer :: i,j,h1,h2,p1,p2
|
|
integer :: exc(0:2,2,2)
|
|
double precision :: phase
|
|
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
|
logical :: is_integer_in_string
|
|
alpha_alpha = .False.
|
|
beta_beta = .False.
|
|
alpha_beta = .False.
|
|
spin_trace = .False.
|
|
if( ispin == 1)then
|
|
alpha_alpha = .True.
|
|
else if(ispin == 2)then
|
|
beta_beta = .True.
|
|
else if(ispin == 3)then
|
|
alpha_beta = .True.
|
|
else if(ispin == 4)then
|
|
spin_trace = .True.
|
|
endif
|
|
!print*,''
|
|
!do i = 1, mo_num
|
|
! print*,'list_orb',i,list_orb_reverse(i)
|
|
!enddo
|
|
call get_double_excitation(det_1,det_2,exc,phase,N_int)
|
|
h1 = exc(1,1,1)
|
|
!print*,'h1',h1
|
|
if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
|
h1 = list_orb_reverse(h1)
|
|
!print*,'passed h1 = ',h1
|
|
h2 = exc(1,1,2)
|
|
!print*,'h2',h2
|
|
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))return
|
|
h2 = list_orb_reverse(h2)
|
|
!print*,'passed h2 = ',h2
|
|
p1 = exc(1,2,1)
|
|
!print*,'p1',p1
|
|
if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
|
p1 = list_orb_reverse(p1)
|
|
!print*,'passed p1 = ',p1
|
|
p2 = exc(1,2,2)
|
|
!print*,'p2',p2
|
|
if(.not.is_integer_in_string(p2,orb_bitmask,N_int))return
|
|
p2 = list_orb_reverse(p2)
|
|
!print*,'passed p2 = ',p2
|
|
if(alpha_beta)then
|
|
big_array(h1,h2,p1,p2) += c_1 * phase
|
|
else if(spin_trace)then
|
|
big_array(h1,h2,p1,p2) += 0.5d0 * c_1 * phase
|
|
big_array(p1,p2,h1,h2) += 0.5d0 * c_1 * phase
|
|
!print*,'h1,h2,p1,p2',h1,h2,p1,p2
|
|
!print*,'',big_array(h1,h2,p1,p2)
|
|
endif
|
|
end
|
|
|
|
subroutine orb_range_off_diagonal_single_to_two_rdm_ab_dm(det_1,det_2,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
|
use bitmasks
|
|
BEGIN_DOC
|
|
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
|
|
!
|
|
! a given couple of determinant det_1, det_2 being a SINGLE excitation with respect to one another
|
|
!
|
|
! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
|
|
!
|
|
! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
|
|
!
|
|
! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
|
|
!
|
|
! ispin determines which spin-spin component of the two-rdm you will update
|
|
!
|
|
! ispin == 1 :: alpha/ alpha
|
|
! ispin == 2 :: beta / beta
|
|
! ispin == 3 :: alpha/ beta
|
|
! ispin == 4 :: spin traced <=> total two-rdm
|
|
!
|
|
! here, only ispin == 3 or 4 will do something
|
|
END_DOC
|
|
implicit none
|
|
integer, intent(in) :: dim1,ispin
|
|
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
|
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
|
|
integer(bit_kind), intent(in) :: orb_bitmask(N_int)
|
|
integer, intent(in) :: list_orb_reverse(mo_num)
|
|
double precision, intent(in) :: c_1
|
|
|
|
integer :: occ(N_int*bit_kind_size,2)
|
|
integer :: n_occ_ab(2)
|
|
integer :: i,j,h1,h2,p1
|
|
integer :: exc(0:2,2,2)
|
|
double precision :: phase
|
|
|
|
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
|
logical :: is_integer_in_string
|
|
alpha_alpha = .False.
|
|
beta_beta = .False.
|
|
alpha_beta = .False.
|
|
spin_trace = .False.
|
|
if( ispin == 1)then
|
|
alpha_alpha = .True.
|
|
else if(ispin == 2)then
|
|
beta_beta = .True.
|
|
else if(ispin == 3)then
|
|
alpha_beta = .True.
|
|
else if(ispin == 4)then
|
|
spin_trace = .True.
|
|
endif
|
|
|
|
call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
|
|
call get_single_excitation(det_1,det_2,exc,phase,N_int)
|
|
if(alpha_beta)then
|
|
if (exc(0,1,1) == 1) then
|
|
! Mono alpha
|
|
h1 = exc(1,1,1)
|
|
if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
|
h1 = list_orb_reverse(h1)
|
|
p1 = exc(1,2,1)
|
|
if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
|
p1 = list_orb_reverse(p1)
|
|
do i = 1, n_occ_ab(2)
|
|
h2 = occ(i,2)
|
|
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
|
|
h2 = list_orb_reverse(h2)
|
|
big_array(h1,h2,p1,h2) += c_1 * phase
|
|
enddo
|
|
else
|
|
! Mono beta
|
|
h1 = exc(1,1,2)
|
|
if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
|
h1 = list_orb_reverse(h1)
|
|
p1 = exc(1,2,2)
|
|
if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
|
p1 = list_orb_reverse(p1)
|
|
do i = 1, n_occ_ab(1)
|
|
h2 = occ(i,1)
|
|
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
|
|
h2 = list_orb_reverse(h2)
|
|
big_array(h2,h1,h2,p1) += c_1 * phase
|
|
enddo
|
|
endif
|
|
else if(spin_trace)then
|
|
if (exc(0,1,1) == 1) then
|
|
! Mono alpha
|
|
h1 = exc(1,1,1)
|
|
if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
|
h1 = list_orb_reverse(h1)
|
|
p1 = exc(1,2,1)
|
|
if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
|
p1 = list_orb_reverse(p1)
|
|
do i = 1, n_occ_ab(2)
|
|
h2 = occ(i,2)
|
|
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
|
|
h2 = list_orb_reverse(h2)
|
|
big_array(h1,h2,p1,h2) += 0.5d0 * c_1 * phase
|
|
big_array(h2,h1,h2,p1) += 0.5d0 * c_1 * phase
|
|
enddo
|
|
else
|
|
! Mono beta
|
|
h1 = exc(1,1,2)
|
|
if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
|
h1 = list_orb_reverse(h1)
|
|
p1 = exc(1,2,2)
|
|
if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
|
p1 = list_orb_reverse(p1)
|
|
do i = 1, n_occ_ab(1)
|
|
h2 = occ(i,1)
|
|
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
|
|
h2 = list_orb_reverse(h2)
|
|
big_array(h1,h2,p1,h2) += 0.5d0 * c_1 * phase
|
|
big_array(h2,h1,h2,p1) += 0.5d0 * c_1 * phase
|
|
enddo
|
|
endif
|
|
endif
|
|
end
|
|
|
|
subroutine orb_range_off_diagonal_single_to_two_rdm_aa_dm(det_1,det_2,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
|
BEGIN_DOC
|
|
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
|
|
!
|
|
! a given couple of determinant det_1, det_2 being a ALPHA SINGLE excitation with respect to one another
|
|
!
|
|
! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
|
|
!
|
|
! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
|
|
!
|
|
! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
|
|
!
|
|
! ispin determines which spin-spin component of the two-rdm you will update
|
|
!
|
|
! ispin == 1 :: alpha/ alpha
|
|
! ispin == 2 :: beta / beta
|
|
! ispin == 3 :: alpha/ beta
|
|
! ispin == 4 :: spin traced <=> total two-rdm
|
|
!
|
|
! here, only ispin == 1 or 4 will do something
|
|
END_DOC
|
|
use bitmasks
|
|
implicit none
|
|
integer, intent(in) :: dim1,ispin
|
|
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
|
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
|
|
integer(bit_kind), intent(in) :: orb_bitmask(N_int)
|
|
integer, intent(in) :: list_orb_reverse(mo_num)
|
|
double precision, intent(in) :: c_1
|
|
|
|
integer :: occ(N_int*bit_kind_size,2)
|
|
integer :: n_occ_ab(2)
|
|
integer :: i,j,h1,h2,p1
|
|
integer :: exc(0:2,2,2)
|
|
double precision :: phase
|
|
|
|
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
|
logical :: is_integer_in_string
|
|
alpha_alpha = .False.
|
|
beta_beta = .False.
|
|
alpha_beta = .False.
|
|
spin_trace = .False.
|
|
if( ispin == 1)then
|
|
alpha_alpha = .True.
|
|
else if(ispin == 2)then
|
|
beta_beta = .True.
|
|
else if(ispin == 3)then
|
|
alpha_beta = .True.
|
|
else if(ispin == 4)then
|
|
spin_trace = .True.
|
|
endif
|
|
|
|
call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
|
|
call get_single_excitation(det_1,det_2,exc,phase,N_int)
|
|
if(alpha_alpha.or.spin_trace)then
|
|
if (exc(0,1,1) == 1) then
|
|
! Mono alpha
|
|
h1 = exc(1,1,1)
|
|
if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
|
h1 = list_orb_reverse(h1)
|
|
p1 = exc(1,2,1)
|
|
if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
|
p1 = list_orb_reverse(p1)
|
|
do i = 1, n_occ_ab(1)
|
|
h2 = occ(i,1)
|
|
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
|
|
h2 = list_orb_reverse(h2)
|
|
big_array(h1,h2,p1,h2) += 0.5d0 * c_1 * phase
|
|
big_array(h1,h2,h2,p1) -= 0.5d0 * c_1 * phase
|
|
|
|
big_array(h2,h1,h2,p1) += 0.5d0 * c_1 * phase
|
|
big_array(h2,h1,p1,h2) -= 0.5d0 * c_1 * phase
|
|
enddo
|
|
else
|
|
return
|
|
endif
|
|
endif
|
|
end
|
|
|
|
subroutine orb_range_off_diagonal_single_to_two_rdm_bb_dm(det_1,det_2,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
|
use bitmasks
|
|
BEGIN_DOC
|
|
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
|
|
!
|
|
! a given couple of determinant det_1, det_2 being a BETA SINGLE excitation with respect to one another
|
|
!
|
|
! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
|
|
!
|
|
! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
|
|
!
|
|
! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
|
|
!
|
|
! ispin determines which spin-spin component of the two-rdm you will update
|
|
!
|
|
! ispin == 1 :: alpha/ alpha
|
|
! ispin == 2 :: beta / beta
|
|
! ispin == 3 :: alpha/ beta
|
|
! ispin == 4 :: spin traced <=> total two-rdm
|
|
!
|
|
! here, only ispin == 2 or 4 will do something
|
|
END_DOC
|
|
implicit none
|
|
integer, intent(in) :: dim1,ispin
|
|
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
|
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
|
|
integer(bit_kind), intent(in) :: orb_bitmask(N_int)
|
|
integer, intent(in) :: list_orb_reverse(mo_num)
|
|
double precision, intent(in) :: c_1
|
|
|
|
|
|
integer :: occ(N_int*bit_kind_size,2)
|
|
integer :: n_occ_ab(2)
|
|
integer :: i,j,h1,h2,p1
|
|
integer :: exc(0:2,2,2)
|
|
double precision :: phase
|
|
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
|
logical :: is_integer_in_string
|
|
alpha_alpha = .False.
|
|
beta_beta = .False.
|
|
alpha_beta = .False.
|
|
spin_trace = .False.
|
|
if( ispin == 1)then
|
|
alpha_alpha = .True.
|
|
else if(ispin == 2)then
|
|
beta_beta = .True.
|
|
else if(ispin == 3)then
|
|
alpha_beta = .True.
|
|
else if(ispin == 4)then
|
|
spin_trace = .True.
|
|
endif
|
|
|
|
|
|
call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
|
|
call get_single_excitation(det_1,det_2,exc,phase,N_int)
|
|
if(beta_beta.or.spin_trace)then
|
|
if (exc(0,1,1) == 1) then
|
|
return
|
|
else
|
|
! Mono beta
|
|
h1 = exc(1,1,2)
|
|
if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
|
h1 = list_orb_reverse(h1)
|
|
p1 = exc(1,2,2)
|
|
if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
|
p1 = list_orb_reverse(p1)
|
|
do i = 1, n_occ_ab(2)
|
|
h2 = occ(i,2)
|
|
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
|
|
h2 = list_orb_reverse(h2)
|
|
big_array(h1,h2,p1,h2) += 0.5d0 * c_1 * phase
|
|
big_array(h1,h2,h2,p1) -= 0.5d0 * c_1 * phase
|
|
|
|
big_array(h2,h1,h2,p1) += 0.5d0 * c_1 * phase
|
|
big_array(h2,h1,p1,h2) -= 0.5d0 * c_1 * phase
|
|
enddo
|
|
endif
|
|
endif
|
|
end
|
|
|
|
|
|
subroutine orb_range_off_diagonal_double_to_two_rdm_aa_dm(det_1,det_2,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
|
use bitmasks
|
|
BEGIN_DOC
|
|
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
|
|
!
|
|
! a given couple of determinant det_1, det_2 being a ALPHA/ALPHA DOUBLE excitation with respect to one another
|
|
!
|
|
! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
|
|
!
|
|
! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
|
|
!
|
|
! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
|
|
!
|
|
! ispin determines which spin-spin component of the two-rdm you will update
|
|
!
|
|
! ispin == 1 :: alpha/ alpha
|
|
! ispin == 2 :: beta / beta
|
|
! ispin == 3 :: alpha/ beta
|
|
! ispin == 4 :: spin traced <=> total two-rdm
|
|
!
|
|
! here, only ispin == 1 or 4 will do something
|
|
END_DOC
|
|
implicit none
|
|
integer, intent(in) :: dim1,ispin
|
|
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
|
integer(bit_kind), intent(in) :: det_1(N_int),det_2(N_int)
|
|
integer(bit_kind), intent(in) :: orb_bitmask(N_int)
|
|
integer, intent(in) :: list_orb_reverse(mo_num)
|
|
double precision, intent(in) :: c_1
|
|
|
|
integer :: i,j,h1,h2,p1,p2
|
|
integer :: exc(0:2,2)
|
|
double precision :: phase
|
|
|
|
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
|
logical :: is_integer_in_string
|
|
alpha_alpha = .False.
|
|
beta_beta = .False.
|
|
alpha_beta = .False.
|
|
spin_trace = .False.
|
|
if( ispin == 1)then
|
|
alpha_alpha = .True.
|
|
else if(ispin == 2)then
|
|
beta_beta = .True.
|
|
else if(ispin == 3)then
|
|
alpha_beta = .True.
|
|
else if(ispin == 4)then
|
|
spin_trace = .True.
|
|
endif
|
|
call get_double_excitation_spin(det_1,det_2,exc,phase,N_int)
|
|
h1 =exc(1,1)
|
|
if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
|
h1 = list_orb_reverse(h1)
|
|
h2 =exc(2,1)
|
|
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))return
|
|
h2 = list_orb_reverse(h2)
|
|
p1 =exc(1,2)
|
|
if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
|
p1 = list_orb_reverse(p1)
|
|
p2 =exc(2,2)
|
|
if(.not.is_integer_in_string(p2,orb_bitmask,N_int))return
|
|
p2 = list_orb_reverse(p2)
|
|
if(alpha_alpha.or.spin_trace)then
|
|
big_array(h1,h2,p1,p2) += 0.5d0 * c_1 * phase
|
|
big_array(h1,h2,p2,p1) -= 0.5d0 * c_1 * phase
|
|
|
|
big_array(h2,h1,p2,p1) += 0.5d0 * c_1 * phase
|
|
big_array(h2,h1,p1,p2) -= 0.5d0 * c_1 * phase
|
|
endif
|
|
end
|
|
|
|
subroutine orb_range_off_diagonal_double_to_two_rdm_bb_dm(det_1,det_2,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
|
use bitmasks
|
|
BEGIN_DOC
|
|
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
|
|
!
|
|
! a given couple of determinant det_1, det_2 being a BETA /BETA DOUBLE excitation with respect to one another
|
|
!
|
|
! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
|
|
!
|
|
! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
|
|
!
|
|
! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
|
|
!
|
|
! ispin determines which spin-spin component of the two-rdm you will update
|
|
!
|
|
! ispin == 1 :: alpha/ alpha
|
|
! ispin == 2 :: beta / beta
|
|
! ispin == 3 :: alpha/ beta
|
|
! ispin == 4 :: spin traced <=> total two-rdm
|
|
!
|
|
! here, only ispin == 2 or 4 will do something
|
|
END_DOC
|
|
implicit none
|
|
|
|
integer, intent(in) :: dim1,ispin
|
|
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
|
integer(bit_kind), intent(in) :: det_1(N_int),det_2(N_int)
|
|
integer(bit_kind), intent(in) :: orb_bitmask(N_int)
|
|
integer, intent(in) :: list_orb_reverse(mo_num)
|
|
double precision, intent(in) :: c_1
|
|
|
|
integer :: i,j,h1,h2,p1,p2
|
|
integer :: exc(0:2,2)
|
|
double precision :: phase
|
|
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
|
logical :: is_integer_in_string
|
|
alpha_alpha = .False.
|
|
beta_beta = .False.
|
|
alpha_beta = .False.
|
|
spin_trace = .False.
|
|
if( ispin == 1)then
|
|
alpha_alpha = .True.
|
|
else if(ispin == 2)then
|
|
beta_beta = .True.
|
|
else if(ispin == 3)then
|
|
alpha_beta = .True.
|
|
else if(ispin == 4)then
|
|
spin_trace = .True.
|
|
endif
|
|
|
|
call get_double_excitation_spin(det_1,det_2,exc,phase,N_int)
|
|
h1 =exc(1,1)
|
|
if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
|
h1 = list_orb_reverse(h1)
|
|
h2 =exc(2,1)
|
|
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))return
|
|
h2 = list_orb_reverse(h2)
|
|
p1 =exc(1,2)
|
|
if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
|
p1 = list_orb_reverse(p1)
|
|
p2 =exc(2,2)
|
|
if(.not.is_integer_in_string(p2,orb_bitmask,N_int))return
|
|
p2 = list_orb_reverse(p2)
|
|
if(beta_beta.or.spin_trace)then
|
|
big_array(h1,h2,p1,p2) += 0.5d0 * c_1* phase
|
|
big_array(h1,h2,p2,p1) -= 0.5d0 * c_1* phase
|
|
|
|
big_array(h2,h1,p2,p1) += 0.5d0 * c_1* phase
|
|
big_array(h2,h1,p1,p2) -= 0.5d0 * c_1* phase
|
|
endif
|
|
end
|
|
|