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complex slater rules

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This commit is contained in:
Kevin Gasperich 2020-02-24 08:12:31 -06:00
parent 0e31cfee7f
commit 1fc25159a0
2 changed files with 77 additions and 67 deletions
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142
src/determinants/slater_rules.irp.f
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@ -2305,7 +2305,7 @@ end
subroutine i_H_j_s2_complex(key_i,key_j,Nint,hij,s2)
!todo: modify/implement for complex
!todo: check hole/particle index ordering for complex
if (is_complex) then
print*,irp_here,' not implemented for complex'
stop -1
@ -2318,17 +2318,18 @@ subroutine i_H_j_s2_complex(key_i,key_j,Nint,hij,s2)
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
double precision, intent(out) :: hij, s2
complex*16, intent(out) :: hij
double precision, intent(out) :: s2
integer :: exc(0:2,2,2)
integer :: degree
double precision :: get_two_e_integral
complex*16 :: get_two_e_integral_complex
integer :: m,n,p,q
integer :: i,j,k
integer :: occ(Nint*bit_kind_size,2)
double precision :: diag_H_mat_elem, phase
double precision :: diag_h_mat_elem, phase
integer :: n_occ_ab(2)
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals_complex
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
@ -2337,8 +2338,8 @@ subroutine i_H_j_s2_complex(key_i,key_j,Nint,hij,s2)
ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num)
ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
hij = 0.d0
s2 = 0d0
hij = (0.d0,0.d0)
s2 = 0.d0
!DIR$ FORCEINLINE
call get_excitation_degree(key_i,key_j,degree,Nint)
integer :: spin
@ -2351,40 +2352,42 @@ subroutine i_H_j_s2_complex(key_i,key_j,Nint,hij,s2)
s2 = -phase
endif
if(exc(1,1,1) == exc(1,2,2) )then
hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1))
!TODO: check indices
hij = phase * big_array_exchange_integrals_complex(exc(1,1,1),exc(1,1,2),exc(1,2,1))
else if (exc(1,2,1) ==exc(1,1,2))then
hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2))
!TODO: check indices
hij = phase * big_array_exchange_integrals_complex(exc(1,2,1),exc(1,1,1),exc(1,2,2))
else
hij = phase*get_two_e_integral( &
hij = phase*get_two_e_integral_complex( &
exc(1,1,1), &
exc(1,1,2), &
exc(1,2,1), &
exc(1,2,2) ,mo_integrals_map)
exc(1,2,2) ,mo_integrals_map,mo_integrals_map_2)
endif
! Double alpha
else if (exc(0,1,1) == 2) then
hij = phase*(get_two_e_integral( &
hij = phase*(get_two_e_integral_complex( &
exc(1,1,1), &
exc(2,1,1), &
exc(1,2,1), &
exc(2,2,1) ,mo_integrals_map) - &
get_two_e_integral( &
exc(2,2,1) ,mo_integrals_map,mo_integrals_map_2) - &
get_two_e_integral_complex( &
exc(1,1,1), &
exc(2,1,1), &
exc(2,2,1), &
exc(1,2,1) ,mo_integrals_map) )
exc(1,2,1) ,mo_integrals_map,mo_integrals_map_2) )
! Double beta
else if (exc(0,1,2) == 2) then
hij = phase*(get_two_e_integral( &
hij = phase*(get_two_e_integral_complex( &
exc(1,1,2), &
exc(2,1,2), &
exc(1,2,2), &
exc(2,2,2) ,mo_integrals_map) - &
get_two_e_integral( &
exc(2,2,2) ,mo_integrals_map,mo_integrals_map_2) - &
get_two_e_integral_complex( &
exc(1,1,2), &
exc(2,1,2), &
exc(2,2,2), &
exc(1,2,2) ,mo_integrals_map) )
exc(1,2,2) ,mo_integrals_map,mo_integrals_map_2) )
endif
case (1)
call get_single_excitation(key_i,key_j,exc,phase,Nint)
@ -2401,19 +2404,20 @@ subroutine i_H_j_s2_complex(key_i,key_j,Nint,hij,s2)
p = exc(1,2,2)
spin = 2
endif
call get_single_excitation_from_fock(key_i,key_j,p,m,spin,phase,hij)
!TODO: check indices
call get_single_excitation_from_fock_complex(key_i,key_j,p,m,spin,phase,hij)
case (0)
double precision, external :: diag_S_mat_elem
s2 = diag_S_mat_elem(key_i,Nint)
hij = diag_H_mat_elem(key_i,Nint)
hij = dcmplx(diag_H_mat_elem(key_i,Nint),0.d0)
end select
end
subroutine i_H_j_complex(key_i,key_j,Nint,hij)
!todo: modify/implement for complex
!todo: check index ordering for complex
if (is_complex) then
print*,irp_here,' not implemented for complex'
stop -1
@ -2425,17 +2429,17 @@ subroutine i_H_j_complex(key_i,key_j,Nint,hij)
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
double precision, intent(out) :: hij
complex*16, intent(out) :: hij
integer :: exc(0:2,2,2)
integer :: degree
double precision :: get_two_e_integral
complex*16 :: get_two_e_integral_complex
integer :: m,n,p,q
integer :: i,j,k
integer :: occ(Nint*bit_kind_size,2)
double precision :: diag_H_mat_elem, phase
integer :: n_occ_ab(2)
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals_complex
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
@ -2445,7 +2449,7 @@ subroutine i_H_j_complex(key_i,key_j,Nint,hij)
ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
hij = 0.d0
hij = (0.d0,0.d0)
!DIR$ FORCEINLINE
call get_excitation_degree(key_i,key_j,degree,Nint)
integer :: spin
@ -2455,40 +2459,42 @@ subroutine i_H_j_complex(key_i,key_j,Nint,hij)
if (exc(0,1,1) == 1) then
! Single alpha, single beta
if(exc(1,1,1) == exc(1,2,2) )then
hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1))
!todo: check indices
hij = phase * big_array_exchange_integrals_complex(exc(1,1,1),exc(1,1,2),exc(1,2,1))
else if (exc(1,2,1) ==exc(1,1,2))then
hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2))
!todo: check indices
hij = phase * big_array_exchange_integrals_complex(exc(1,2,1),exc(1,1,1),exc(1,2,2))
else
hij = phase*get_two_e_integral( &
exc(1,1,1), &
exc(1,1,2), &
exc(1,2,1), &
exc(1,2,2) ,mo_integrals_map)
hij = phase*get_two_e_integral_complex( &
exc(1,1,1), &
exc(1,1,2), &
exc(1,2,1), &
exc(1,2,2) ,mo_integrals_map,mo_integrals_map_2)
endif
else if (exc(0,1,1) == 2) then
! Double alpha
hij = phase*(get_two_e_integral( &
hij = phase*(get_two_e_integral_complex( &
exc(1,1,1), &
exc(2,1,1), &
exc(1,2,1), &
exc(2,2,1) ,mo_integrals_map) - &
get_two_e_integral( &
exc(2,2,1) ,mo_integrals_map,mo_integrals_map_2) - &
get_two_e_integral_complex( &
exc(1,1,1), &
exc(2,1,1), &
exc(2,2,1), &
exc(1,2,1) ,mo_integrals_map) )
exc(1,2,1) ,mo_integrals_map,mo_integrals_map_2) )
else if (exc(0,1,2) == 2) then
! Double beta
hij = phase*(get_two_e_integral( &
hij = phase*(get_two_e_integral_complex( &
exc(1,1,2), &
exc(2,1,2), &
exc(1,2,2), &
exc(2,2,2) ,mo_integrals_map) - &
get_two_e_integral( &
exc(2,2,2) ,mo_integrals_map,mo_integrals_map_2) - &
get_two_e_integral_complex( &
exc(1,1,2), &
exc(2,1,2), &
exc(2,2,2), &
exc(1,2,2) ,mo_integrals_map) )
exc(1,2,2) ,mo_integrals_map,mo_integrals_map_2) )
endif
case (1)
call get_single_excitation(key_i,key_j,exc,phase,Nint)
@ -2505,10 +2511,11 @@ subroutine i_H_j_complex(key_i,key_j,Nint,hij)
p = exc(1,2,2)
spin = 2
endif
call get_single_excitation_from_fock(key_i,key_j,p,m,spin,phase,hij)
!todo: check indices
call get_single_excitation_from_fock_complex(key_i,key_j,p,m,spin,phase,hij)
case (0)
hij = diag_H_mat_elem(key_i,Nint)
hij = dcmplx(diag_H_mat_elem(key_i,Nint),0.d0)
end select
end
@ -2517,7 +2524,7 @@ end
subroutine i_H_j_verbose_complex(key_i,key_j,Nint,hij,hmono,hdouble,phase)
!todo: modify/implement for complex
!todo: check index ordering for complex
if (is_complex) then
print*,irp_here,' not implemented for complex'
stop -1
@ -2529,11 +2536,12 @@ subroutine i_H_j_verbose_complex(key_i,key_j,Nint,hij,hmono,hdouble,phase)
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
double precision, intent(out) :: hij,hmono,hdouble,phase
complex*16, intent(out) :: hij,hmono,hdouble
double precision, intent(out) :: phase
integer :: exc(0:2,2,2)
integer :: degree
double precision :: get_two_e_integral
complex*16 :: get_two_e_integral_complex
integer :: m,n,p,q
integer :: i,j,k
integer :: occ(Nint*bit_kind_size,2)
@ -2550,9 +2558,9 @@ subroutine i_H_j_verbose_complex(key_i,key_j,Nint,hij,hmono,hdouble,phase)
ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num)
ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
hij = 0.d0
hmono = 0.d0
hdouble = 0.d0
hij = (0.d0,0.d0)
hmono = (0.d0,0.d0)
hdouble = (0.d0,0.d0)
!DIR$ FORCEINLINE
call get_excitation_degree(key_i,key_j,degree,Nint)
select case (degree)
@ -2560,36 +2568,36 @@ subroutine i_H_j_verbose_complex(key_i,key_j,Nint,hij,hmono,hdouble,phase)
call get_double_excitation(key_i,key_j,exc,phase,Nint)
if (exc(0,1,1) == 1) then
! Single alpha, single beta
hij = phase*get_two_e_integral( &
hij = phase*get_two_e_integral_complex( &
exc(1,1,1), &
exc(1,1,2), &
exc(1,2,1), &
exc(1,2,2) ,mo_integrals_map)
exc(1,2,2) ,mo_integrals_map,mo_integrals_map_2)
else if (exc(0,1,1) == 2) then
! Double alpha
hij = phase*(get_two_e_integral( &
hij = phase*(get_two_e_integral_complex( &
exc(1,1,1), &
exc(2,1,1), &
exc(1,2,1), &
exc(2,2,1) ,mo_integrals_map) - &
get_two_e_integral( &
exc(2,2,1) ,mo_integrals_map,mo_integrals_map_2) - &
get_two_e_integral_complex( &
exc(1,1,1), &
exc(2,1,1), &
exc(2,2,1), &
exc(1,2,1) ,mo_integrals_map) )
exc(1,2,1) ,mo_integrals_map,mo_integrals_map_2) )
else if (exc(0,1,2) == 2) then
! Double beta
hij = phase*(get_two_e_integral( &
hij = phase*(get_two_e_integral_complex( &
exc(1,1,2), &
exc(2,1,2), &
exc(1,2,2), &
exc(2,2,2) ,mo_integrals_map) - &
get_two_e_integral( &
exc(2,2,2) ,mo_integrals_map,mo_integrals_map_2) - &
get_two_e_integral_complex( &
exc(1,1,2), &
exc(2,1,2), &
exc(2,2,2), &
exc(1,2,2) ,mo_integrals_map) )
exc(1,2,2) ,mo_integrals_map,mo_integrals_map_2) )
endif
case (1)
call get_single_excitation(key_i,key_j,exc,phase,Nint)
@ -2603,15 +2611,15 @@ subroutine i_H_j_verbose_complex(key_i,key_j,Nint,hij,hmono,hdouble,phase)
do k = 1, elec_alpha_num
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_two_e_integral(m,i,p,i,mo_integrals_map)
miip(i) = get_two_e_integral(m,i,i,p,mo_integrals_map)
mipi(i) = get_two_e_integral_complex(m,i,p,i,mo_integrals_map,mo_integrals_map_2)
miip(i) = get_two_e_integral_complex(m,i,i,p,mo_integrals_map,mo_integrals_map_2)
has_mipi(i) = .True.
endif
enddo
do k = 1, elec_beta_num
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_two_e_integral(m,i,p,i,mo_integrals_map)
mipi(i) = get_two_e_integral_complex(m,i,p,i,mo_integrals_map,mo_integrals_map_2)
has_mipi(i) = .True.
endif
enddo
@ -2630,15 +2638,15 @@ subroutine i_H_j_verbose_complex(key_i,key_j,Nint,hij,hmono,hdouble,phase)
do k = 1, elec_beta_num
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_two_e_integral(m,i,p,i,mo_integrals_map)
miip(i) = get_two_e_integral(m,i,i,p,mo_integrals_map)
mipi(i) = get_two_e_integral_complex(m,i,p,i,mo_integrals_map,mo_integrals_map_2)
miip(i) = get_two_e_integral_complex(m,i,i,p,mo_integrals_map,mo_integrals_map_2)
has_mipi(i) = .True.
endif
enddo
do k = 1, elec_alpha_num
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_two_e_integral(m,i,p,i,mo_integrals_map)
mipi(i) = get_two_e_integral_complex(m,i,p,i,mo_integrals_map,mo_integrals_map_2)
has_mipi(i) = .True.
endif
enddo
@ -2651,12 +2659,12 @@ subroutine i_H_j_verbose_complex(key_i,key_j,Nint,hij,hmono,hdouble,phase)
enddo
endif
hmono = mo_one_e_integrals(m,p)
hmono = mo_one_e_integrals_complex(m,p)
hij = phase*(hdouble + hmono)
case (0)
phase = 1.d0
hij = diag_H_mat_elem(key_i,Nint)
hij = dcmplx(diag_H_mat_elem(key_i,Nint),0.d0)
end select
end

2
src/utils_complex/qp2-pbc-diff.txt
View File

@ -49,7 +49,9 @@ determinants:
(****) slater_rules.irp.f
made copies of needed functions for complex
still need to do implementation
check indices for complex
(done?) slater_rules_wee_mono.irp.f
check indices for complex
(done) sort_dets_ab.irp.f
spindeterminants.ezfio_config
need svd complex?