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adding all states routines properly

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This commit is contained in:
Emmanuel Giner LCT 2019-07-01 17:33:11 +02:00
parent 3abbef9364
commit 18ef6ab116
2 changed files with 679 additions and 2 deletions
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23
src/density_for_dft/density_for_dft.irp.f
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@ -106,12 +106,31 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, one_e_dm_average_mo_for_dft, (mo_num,mo_num)]
implicit none
integer :: i
one_e_dm_average_mo_for_dft = 0.d0
one_e_dm_average_mo_for_dft = one_e_dm_average_alpha_mo_for_dft + one_e_dm_average_beta_mo_for_dft
END_PROVIDER
BEGIN_PROVIDER [double precision, one_e_dm_average_alpha_mo_for_dft, (mo_num,mo_num)]
implicit none
integer :: i
one_e_dm_average_alpha_mo_for_dft = 0.d0
do i = 1, N_states
one_e_dm_average_mo_for_dft(:,:) += one_e_dm_mo_for_dft(:,:,i) * state_average_weight(i)
one_e_dm_average_alpha_mo_for_dft(:,:) += one_e_dm_mo_alpha_for_dft(:,:,i) * state_average_weight(i)
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, one_e_dm_average_beta_mo_for_dft, (mo_num,mo_num)]
implicit none
integer :: i
one_e_dm_average_beta_mo_for_dft = 0.d0
do i = 1, N_states
one_e_dm_average_beta_mo_for_dft(:,:) += one_e_dm_mo_beta_for_dft(:,:,i) * state_average_weight(i)
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, one_e_dm_alpha_ao_for_dft, (ao_num,ao_num,N_states) ]
&BEGIN_PROVIDER [ double precision, one_e_dm_beta_ao_for_dft, (ao_num,ao_num,N_states) ]
BEGIN_DOC

658
src/two_body_rdm/routines_compute_2rdm_all_states.irp.f Normal file
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@ -0,0 +1,658 @@
subroutine orb_range_diagonal_contrib_to_two_rdm_ab_dm_all_states(det_1,c_1,N_st,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
END_DOC
implicit none
integer, intent(in) :: dim1
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
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(N_st)
integer :: occ(N_int*bit_kind_size,2)
integer :: n_occ_ab(2)
integer :: i,j,h1,h2,istate
call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
do istate = 1, N_st
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,istate) += c_1(istate)
enddo
enddo
enddo
end
subroutine orb_range_diagonal_contrib_to_all_two_rdm_dm_all_states(det_1,c_1,N_st,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
!
! big_array(dim1,dim1,dim1,dim1,N_st) 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,N_st,ispin
integer, intent(in) :: list_orb_reverse(mo_num)
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
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(N_st)
integer :: occ(N_int*bit_kind_size,2)
integer :: n_occ_ab(2)
integer :: i,j,h1,h2,istate
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
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_act, occ, n_occ_ab, N_int)
logical :: is_integer_in_string
integer :: i1,i2
if(alpha_beta)then
do istate = 1, N_st
do i = 1, n_occ_ab(1)
i1 = occ(i,1)
do j = 1, n_occ_ab(2)
i2 = occ(j,2)
h1 = list_orb_reverse(i1)
h2 = list_orb_reverse(i2)
big_array(h1,h2,h1,h2,istate) += c_1(istate)
enddo
enddo
enddo
else if (alpha_alpha)then
do istate = 1, N_st
do i = 1, n_occ_ab(1)
i1 = occ(i,1)
do j = 1, n_occ_ab(1)
i2 = occ(j,1)
h1 = list_orb_reverse(i1)
h2 = list_orb_reverse(i2)
big_array(h1,h2,h1,h2,istate) += 0.5d0 * c_1(istate)
big_array(h1,h2,h2,h1,istate) -= 0.5d0 * c_1(istate)
enddo
enddo
enddo
else if (beta_beta)then
do istate = 1, N_st
do i = 1, n_occ_ab(2)
i1 = occ(i,2)
do j = 1, n_occ_ab(2)
i2 = occ(j,2)
h1 = list_orb_reverse(i1)
h2 = list_orb_reverse(i2)
big_array(h1,h2,h1,h2,istate) += 0.5d0 * c_1(istate)
big_array(h1,h2,h2,h1,istate) -= 0.5d0 * c_1(istate)
enddo
enddo
enddo
else if(spin_trace)then
! 0.5 * (alpha beta + beta alpha)
do istate = 1, N_st
do i = 1, n_occ_ab(1)
i1 = occ(i,1)
do j = 1, n_occ_ab(2)
i2 = occ(j,2)
h1 = list_orb_reverse(i1)
h2 = list_orb_reverse(i2)
big_array(h1,h2,h1,h2,istate) += 0.5d0 * (c_1 )
big_array(h2,h1,h2,h1,istate) += 0.5d0 * (c_1 )
enddo
enddo
do i = 1, n_occ_ab(1)
i1 = occ(i,1)
do j = 1, n_occ_ab(1)
i2 = occ(j,1)
h1 = list_orb_reverse(i1)
h2 = list_orb_reverse(i2)
big_array(h1,h2,h1,h2,istate) += 0.5d0 * c_1(istate)
big_array(h1,h2,h2,h1,istate) -= 0.5d0 * c_1(istate)
enddo
enddo
do i = 1, n_occ_ab(2)
i1 = occ(i,2)
do j = 1, n_occ_ab(2)
i2 = occ(j,2)
h1 = list_orb_reverse(i1)
h2 = list_orb_reverse(i2)
big_array(h1,h2,h1,h2,istate) += 0.5d0 * c_1(istate)
big_array(h1,h2,h2,h1,istate) -= 0.5d0 * c_1(istate)
enddo
enddo
enddo
endif
end
subroutine orb_range_off_diagonal_double_to_two_rdm_ab_dm_all_states(det_1,det_2,c_1,N_st,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,N_st) 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,N_st,ispin
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
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(N_st)
integer :: i,j,h1,h2,p1,p2,istate
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 get_double_excitation(det_1,det_2,exc,phase,N_int)
h1 = exc(1,1,1)
if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
h1 = list_orb_reverse(h1)
h2 = exc(1,1,2)
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))return
h2 = list_orb_reverse(h2)
p1 = exc(1,2,1)
if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
p1 = list_orb_reverse(p1)
p2 = exc(1,2,2)
if(.not.is_integer_in_string(p2,orb_bitmask,N_int))return
p2 = list_orb_reverse(p2)
do istate = 1, N_st
if(alpha_beta)then
big_array(h1,h2,p1,p2,istate) += c_1(istate) * phase
else if(spin_trace)then
big_array(h1,h2,p1,p2,istate) += 0.5d0 * c_1(istate) * phase
big_array(p1,p2,h1,h2,istate) += 0.5d0 * c_1(istate) * phase
endif
enddo
end
subroutine orb_range_off_diagonal_single_to_two_rdm_ab_dm_all_states(det_1,det_2,c_1,N_st,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,N_st) 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,N_st,ispin
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
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(N_st)
integer :: occ(N_int*bit_kind_size,2)
integer :: n_occ_ab(2)
integer :: i,j,h1,h2,istate,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
do istate = 1, N_st
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,istate) += c_1(istate) * 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,istate) += c_1(istate) * phase
enddo
endif
enddo
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 istate = 1, N_st
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,istate) += 0.5d0 * c_1(istate) * phase
big_array(h2,h1,h2,p1,istate) += 0.5d0 * c_1(istate) * phase
enddo
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,istate) += 0.5d0 * c_1(istate) * phase
big_array(h2,h1,h2,p1,istate) += 0.5d0 * c_1(istate) * phase
enddo
endif
endif
end
subroutine orb_range_off_diagonal_single_to_two_rdm_aa_dm_all_states(det_1,det_2,c_1,N_st,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,N_st) 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,N_st,ispin
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
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(N_st)
integer :: occ(N_int*bit_kind_size,2)
integer :: n_occ_ab(2)
integer :: i,j,h1,h2,istate,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 istate = 1, N_st
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,istate) += 0.5d0 * c_1(istate) * phase
big_array(h1,h2,h2,p1,istate) -= 0.5d0 * c_1(istate) * phase
big_array(h2,h1,h2,p1,istate) += 0.5d0 * c_1(istate) * phase
big_array(h2,h1,p1,h2,istate) -= 0.5d0 * c_1(istate) * phase
enddo
enddo
else
return
endif
endif
end
subroutine orb_range_off_diagonal_single_to_two_rdm_bb_dm_all_states(det_1,det_2,c_1,N_st,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,N_st) 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,N_st,ispin
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
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(N_st)
integer :: occ(N_int*bit_kind_size,2)
integer :: n_occ_ab(2)
integer :: i,j,h1,h2,istate,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 istate = 1, N_st
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,istate) += 0.5d0 * c_1(istate) * phase
big_array(h1,h2,h2,p1,istate) -= 0.5d0 * c_1(istate) * phase
big_array(h2,h1,h2,p1,istate) += 0.5d0 * c_1(istate) * phase
big_array(h2,h1,p1,h2,istate) -= 0.5d0 * c_1(istate) * phase
enddo
enddo
endif
endif
end
subroutine orb_range_off_diagonal_double_to_two_rdm_aa_dm_all_states(det_1,det_2,c_1,N_st,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,N_st) 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,N_st,ispin
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
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(N_st)
integer :: i,j,h1,h2,p1,p2,istate
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
do istate = 1, N_st
big_array(h1,h2,p1,p2,istate) += 0.5d0 * c_1(istate) * phase
big_array(h1,h2,p2,p1,istate) -= 0.5d0 * c_1(istate) * phase
big_array(h2,h1,p2,p1,istate) += 0.5d0 * c_1(istate) * phase
big_array(h2,h1,p1,p2,istate) -= 0.5d0 * c_1(istate) * phase
enddo
endif
end
subroutine orb_range_off_diagonal_double_to_two_rdm_bb_dm_all_states(det_1,det_2,c_1,N_st,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,N_st) 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,N_st,ispin
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
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(N_st)
integer :: i,j,h1,h2,p1,p2,istate
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)
do istate = 1, N_st
if(beta_beta.or.spin_trace)then
big_array(h1,h2,p1,p2,istate) += 0.5d0 * c_1(istate)* phase
big_array(h1,h2,p2,p1,istate) -= 0.5d0 * c_1(istate)* phase
big_array(h2,h1,p2,p1,istate) += 0.5d0 * c_1(istate)* phase
big_array(h2,h1,p1,p2,istate) -= 0.5d0 * c_1(istate)* phase
endif
enddo
end