mirror of
https://github.com/QuantumPackage/qp2.git
synced 2025-01-09 11:43:55 +01:00
complex slater rules
This commit is contained in:
Kevin Gasperich
parent
0e31cfee7f
commit
1fc25159a0
@ -2305,7 +2305,7 @@ end
|
|||||||
|
|
||||||
|
|
||||||
subroutine i_H_j_s2_complex(key_i,key_j,Nint,hij,s2)
|
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
|
if (is_complex) then
|
||||||
print*,irp_here,' not implemented for complex'
|
print*,irp_here,' not implemented for complex'
|
||||||
stop -1
|
stop -1
|
||||||
@ -2318,17 +2318,18 @@ subroutine i_H_j_s2_complex(key_i,key_j,Nint,hij,s2)
|
|||||||
END_DOC
|
END_DOC
|
||||||
integer, intent(in) :: Nint
|
integer, intent(in) :: Nint
|
||||||
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
|
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 :: exc(0:2,2,2)
|
||||||
integer :: degree
|
integer :: degree
|
||||||
double precision :: get_two_e_integral
|
complex*16 :: get_two_e_integral_complex
|
||||||
integer :: m,n,p,q
|
integer :: m,n,p,q
|
||||||
integer :: i,j,k
|
integer :: i,j,k
|
||||||
integer :: occ(Nint*bit_kind_size,2)
|
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)
|
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 > 0)
|
||||||
ASSERT (Nint == N_int)
|
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(:,1))) == elec_alpha_num)
|
||||||
ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
|
ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
|
||||||
|
|
||||||
hij = 0.d0
|
hij = (0.d0,0.d0)
|
||||||
s2 = 0d0
|
s2 = 0.d0
|
||||||
!DIR$ FORCEINLINE
|
!DIR$ FORCEINLINE
|
||||||
call get_excitation_degree(key_i,key_j,degree,Nint)
|
call get_excitation_degree(key_i,key_j,degree,Nint)
|
||||||
integer :: spin
|
integer :: spin
|
||||||
@ -2351,40 +2352,42 @@ subroutine i_H_j_s2_complex(key_i,key_j,Nint,hij,s2)
|
|||||||
s2 = -phase
|
s2 = -phase
|
||||||
endif
|
endif
|
||||||
if(exc(1,1,1) == exc(1,2,2) )then
|
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
|
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
|
else
|
||||||
hij = phase*get_two_e_integral( &
|
hij = phase*get_two_e_integral_complex( &
|
||||||
exc(1,1,1), &
|
exc(1,1,1), &
|
||||||
exc(1,1,2), &
|
exc(1,1,2), &
|
||||||
exc(1,2,1), &
|
exc(1,2,1), &
|
||||||
exc(1,2,2) ,mo_integrals_map)
|
exc(1,2,2) ,mo_integrals_map,mo_integrals_map_2)
|
||||||
endif
|
endif
|
||||||
! Double alpha
|
! Double alpha
|
||||||
else if (exc(0,1,1) == 2) then
|
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(1,1,1), &
|
||||||
exc(2,1,1), &
|
exc(2,1,1), &
|
||||||
exc(1,2,1), &
|
exc(1,2,1), &
|
||||||
exc(2,2,1) ,mo_integrals_map) - &
|
exc(2,2,1) ,mo_integrals_map,mo_integrals_map_2) - &
|
||||||
get_two_e_integral( &
|
get_two_e_integral_complex( &
|
||||||
exc(1,1,1), &
|
exc(1,1,1), &
|
||||||
exc(2,1,1), &
|
exc(2,1,1), &
|
||||||
exc(2,2,1), &
|
exc(2,2,1), &
|
||||||
exc(1,2,1) ,mo_integrals_map) )
|
exc(1,2,1) ,mo_integrals_map,mo_integrals_map_2) )
|
||||||
! Double beta
|
! Double beta
|
||||||
else if (exc(0,1,2) == 2) then
|
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(1,1,2), &
|
||||||
exc(2,1,2), &
|
exc(2,1,2), &
|
||||||
exc(1,2,2), &
|
exc(1,2,2), &
|
||||||
exc(2,2,2) ,mo_integrals_map) - &
|
exc(2,2,2) ,mo_integrals_map,mo_integrals_map_2) - &
|
||||||
get_two_e_integral( &
|
get_two_e_integral_complex( &
|
||||||
exc(1,1,2), &
|
exc(1,1,2), &
|
||||||
exc(2,1,2), &
|
exc(2,1,2), &
|
||||||
exc(2,2,2), &
|
exc(2,2,2), &
|
||||||
exc(1,2,2) ,mo_integrals_map) )
|
exc(1,2,2) ,mo_integrals_map,mo_integrals_map_2) )
|
||||||
endif
|
endif
|
||||||
case (1)
|
case (1)
|
||||||
call get_single_excitation(key_i,key_j,exc,phase,Nint)
|
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)
|
p = exc(1,2,2)
|
||||||
spin = 2
|
spin = 2
|
||||||
endif
|
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)
|
case (0)
|
||||||
double precision, external :: diag_S_mat_elem
|
double precision, external :: diag_S_mat_elem
|
||||||
s2 = diag_S_mat_elem(key_i,Nint)
|
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 select
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
subroutine i_H_j_complex(key_i,key_j,Nint,hij)
|
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
|
if (is_complex) then
|
||||||
print*,irp_here,' not implemented for complex'
|
print*,irp_here,' not implemented for complex'
|
||||||
stop -1
|
stop -1
|
||||||
@ -2425,17 +2429,17 @@ subroutine i_H_j_complex(key_i,key_j,Nint,hij)
|
|||||||
END_DOC
|
END_DOC
|
||||||
integer, intent(in) :: Nint
|
integer, intent(in) :: Nint
|
||||||
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
|
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 :: exc(0:2,2,2)
|
||||||
integer :: degree
|
integer :: degree
|
||||||
double precision :: get_two_e_integral
|
complex*16 :: get_two_e_integral_complex
|
||||||
integer :: m,n,p,q
|
integer :: m,n,p,q
|
||||||
integer :: i,j,k
|
integer :: i,j,k
|
||||||
integer :: occ(Nint*bit_kind_size,2)
|
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)
|
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 > 0)
|
||||||
ASSERT (Nint == N_int)
|
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)
|
ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
|
||||||
|
|
||||||
|
|
||||||
hij = 0.d0
|
hij = (0.d0,0.d0)
|
||||||
!DIR$ FORCEINLINE
|
!DIR$ FORCEINLINE
|
||||||
call get_excitation_degree(key_i,key_j,degree,Nint)
|
call get_excitation_degree(key_i,key_j,degree,Nint)
|
||||||
integer :: spin
|
integer :: spin
|
||||||
@ -2455,40 +2459,42 @@ subroutine i_H_j_complex(key_i,key_j,Nint,hij)
|
|||||||
if (exc(0,1,1) == 1) then
|
if (exc(0,1,1) == 1) then
|
||||||
! Single alpha, single beta
|
! Single alpha, single beta
|
||||||
if(exc(1,1,1) == exc(1,2,2) )then
|
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
|
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
|
else
|
||||||
hij = phase*get_two_e_integral( &
|
hij = phase*get_two_e_integral_complex( &
|
||||||
exc(1,1,1), &
|
exc(1,1,1), &
|
||||||
exc(1,1,2), &
|
exc(1,1,2), &
|
||||||
exc(1,2,1), &
|
exc(1,2,1), &
|
||||||
exc(1,2,2) ,mo_integrals_map)
|
exc(1,2,2) ,mo_integrals_map,mo_integrals_map_2)
|
||||||
endif
|
endif
|
||||||
else if (exc(0,1,1) == 2) then
|
else if (exc(0,1,1) == 2) then
|
||||||
! Double alpha
|
! Double alpha
|
||||||
hij = phase*(get_two_e_integral( &
|
hij = phase*(get_two_e_integral_complex( &
|
||||||
exc(1,1,1), &
|
exc(1,1,1), &
|
||||||
exc(2,1,1), &
|
exc(2,1,1), &
|
||||||
exc(1,2,1), &
|
exc(1,2,1), &
|
||||||
exc(2,2,1) ,mo_integrals_map) - &
|
exc(2,2,1) ,mo_integrals_map,mo_integrals_map_2) - &
|
||||||
get_two_e_integral( &
|
get_two_e_integral_complex( &
|
||||||
exc(1,1,1), &
|
exc(1,1,1), &
|
||||||
exc(2,1,1), &
|
exc(2,1,1), &
|
||||||
exc(2,2,1), &
|
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
|
else if (exc(0,1,2) == 2) then
|
||||||
! Double beta
|
! Double beta
|
||||||
hij = phase*(get_two_e_integral( &
|
hij = phase*(get_two_e_integral_complex( &
|
||||||
exc(1,1,2), &
|
exc(1,1,2), &
|
||||||
exc(2,1,2), &
|
exc(2,1,2), &
|
||||||
exc(1,2,2), &
|
exc(1,2,2), &
|
||||||
exc(2,2,2) ,mo_integrals_map) - &
|
exc(2,2,2) ,mo_integrals_map,mo_integrals_map_2) - &
|
||||||
get_two_e_integral( &
|
get_two_e_integral_complex( &
|
||||||
exc(1,1,2), &
|
exc(1,1,2), &
|
||||||
exc(2,1,2), &
|
exc(2,1,2), &
|
||||||
exc(2,2,2), &
|
exc(2,2,2), &
|
||||||
exc(1,2,2) ,mo_integrals_map) )
|
exc(1,2,2) ,mo_integrals_map,mo_integrals_map_2) )
|
||||||
endif
|
endif
|
||||||
case (1)
|
case (1)
|
||||||
call get_single_excitation(key_i,key_j,exc,phase,Nint)
|
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)
|
p = exc(1,2,2)
|
||||||
spin = 2
|
spin = 2
|
||||||
endif
|
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)
|
case (0)
|
||||||
hij = diag_H_mat_elem(key_i,Nint)
|
hij = dcmplx(diag_H_mat_elem(key_i,Nint),0.d0)
|
||||||
end select
|
end select
|
||||||
end
|
end
|
||||||
|
|
||||||
@ -2517,7 +2524,7 @@ end
|
|||||||
|
|
||||||
|
|
||||||
subroutine i_H_j_verbose_complex(key_i,key_j,Nint,hij,hmono,hdouble,phase)
|
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
|
if (is_complex) then
|
||||||
print*,irp_here,' not implemented for complex'
|
print*,irp_here,' not implemented for complex'
|
||||||
stop -1
|
stop -1
|
||||||
@ -2529,11 +2536,12 @@ subroutine i_H_j_verbose_complex(key_i,key_j,Nint,hij,hmono,hdouble,phase)
|
|||||||
END_DOC
|
END_DOC
|
||||||
integer, intent(in) :: Nint
|
integer, intent(in) :: Nint
|
||||||
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
|
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 :: exc(0:2,2,2)
|
||||||
integer :: degree
|
integer :: degree
|
||||||
double precision :: get_two_e_integral
|
complex*16 :: get_two_e_integral_complex
|
||||||
integer :: m,n,p,q
|
integer :: m,n,p,q
|
||||||
integer :: i,j,k
|
integer :: i,j,k
|
||||||
integer :: occ(Nint*bit_kind_size,2)
|
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(:,1))) == elec_alpha_num)
|
||||||
ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
|
ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
|
||||||
|
|
||||||
hij = 0.d0
|
hij = (0.d0,0.d0)
|
||||||
hmono = 0.d0
|
hmono = (0.d0,0.d0)
|
||||||
hdouble = 0.d0
|
hdouble = (0.d0,0.d0)
|
||||||
!DIR$ FORCEINLINE
|
!DIR$ FORCEINLINE
|
||||||
call get_excitation_degree(key_i,key_j,degree,Nint)
|
call get_excitation_degree(key_i,key_j,degree,Nint)
|
||||||
select case (degree)
|
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)
|
call get_double_excitation(key_i,key_j,exc,phase,Nint)
|
||||||
if (exc(0,1,1) == 1) then
|
if (exc(0,1,1) == 1) then
|
||||||
! Single alpha, single beta
|
! Single alpha, single beta
|
||||||
hij = phase*get_two_e_integral( &
|
hij = phase*get_two_e_integral_complex( &
|
||||||
exc(1,1,1), &
|
exc(1,1,1), &
|
||||||
exc(1,1,2), &
|
exc(1,1,2), &
|
||||||
exc(1,2,1), &
|
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
|
else if (exc(0,1,1) == 2) then
|
||||||
! Double alpha
|
! Double alpha
|
||||||
hij = phase*(get_two_e_integral( &
|
hij = phase*(get_two_e_integral_complex( &
|
||||||
exc(1,1,1), &
|
exc(1,1,1), &
|
||||||
exc(2,1,1), &
|
exc(2,1,1), &
|
||||||
exc(1,2,1), &
|
exc(1,2,1), &
|
||||||
exc(2,2,1) ,mo_integrals_map) - &
|
exc(2,2,1) ,mo_integrals_map,mo_integrals_map_2) - &
|
||||||
get_two_e_integral( &
|
get_two_e_integral_complex( &
|
||||||
exc(1,1,1), &
|
exc(1,1,1), &
|
||||||
exc(2,1,1), &
|
exc(2,1,1), &
|
||||||
exc(2,2,1), &
|
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
|
else if (exc(0,1,2) == 2) then
|
||||||
! Double beta
|
! Double beta
|
||||||
hij = phase*(get_two_e_integral( &
|
hij = phase*(get_two_e_integral_complex( &
|
||||||
exc(1,1,2), &
|
exc(1,1,2), &
|
||||||
exc(2,1,2), &
|
exc(2,1,2), &
|
||||||
exc(1,2,2), &
|
exc(1,2,2), &
|
||||||
exc(2,2,2) ,mo_integrals_map) - &
|
exc(2,2,2) ,mo_integrals_map,mo_integrals_map_2) - &
|
||||||
get_two_e_integral( &
|
get_two_e_integral_complex( &
|
||||||
exc(1,1,2), &
|
exc(1,1,2), &
|
||||||
exc(2,1,2), &
|
exc(2,1,2), &
|
||||||
exc(2,2,2), &
|
exc(2,2,2), &
|
||||||
exc(1,2,2) ,mo_integrals_map) )
|
exc(1,2,2) ,mo_integrals_map,mo_integrals_map_2) )
|
||||||
endif
|
endif
|
||||||
case (1)
|
case (1)
|
||||||
call get_single_excitation(key_i,key_j,exc,phase,Nint)
|
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
|
do k = 1, elec_alpha_num
|
||||||
i = occ(k,1)
|
i = occ(k,1)
|
||||||
if (.not.has_mipi(i)) then
|
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)
|
||||||
miip(i) = get_two_e_integral(m,i,i,p,mo_integrals_map)
|
miip(i) = get_two_e_integral_complex(m,i,i,p,mo_integrals_map,mo_integrals_map_2)
|
||||||
has_mipi(i) = .True.
|
has_mipi(i) = .True.
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
do k = 1, elec_beta_num
|
do k = 1, elec_beta_num
|
||||||
i = occ(k,2)
|
i = occ(k,2)
|
||||||
if (.not.has_mipi(i)) then
|
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.
|
has_mipi(i) = .True.
|
||||||
endif
|
endif
|
||||||
enddo
|
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
|
do k = 1, elec_beta_num
|
||||||
i = occ(k,2)
|
i = occ(k,2)
|
||||||
if (.not.has_mipi(i)) then
|
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)
|
||||||
miip(i) = get_two_e_integral(m,i,i,p,mo_integrals_map)
|
miip(i) = get_two_e_integral_complex(m,i,i,p,mo_integrals_map,mo_integrals_map_2)
|
||||||
has_mipi(i) = .True.
|
has_mipi(i) = .True.
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
do k = 1, elec_alpha_num
|
do k = 1, elec_alpha_num
|
||||||
i = occ(k,1)
|
i = occ(k,1)
|
||||||
if (.not.has_mipi(i)) then
|
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.
|
has_mipi(i) = .True.
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
@ -2651,12 +2659,12 @@ subroutine i_H_j_verbose_complex(key_i,key_j,Nint,hij,hmono,hdouble,phase)
|
|||||||
enddo
|
enddo
|
||||||
|
|
||||||
endif
|
endif
|
||||||
hmono = mo_one_e_integrals(m,p)
|
hmono = mo_one_e_integrals_complex(m,p)
|
||||||
hij = phase*(hdouble + hmono)
|
hij = phase*(hdouble + hmono)
|
||||||
|
|
||||||
case (0)
|
case (0)
|
||||||
phase = 1.d0
|
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 select
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|||||||
@ -49,7 +49,9 @@ determinants:
|
|||||||
(****) slater_rules.irp.f
|
(****) slater_rules.irp.f
|
||||||
made copies of needed functions for complex
|
made copies of needed functions for complex
|
||||||
still need to do implementation
|
still need to do implementation
|
||||||
|
check indices for complex
|
||||||
(done?) slater_rules_wee_mono.irp.f
|
(done?) slater_rules_wee_mono.irp.f
|
||||||
|
check indices for complex
|
||||||
(done) sort_dets_ab.irp.f
|
(done) sort_dets_ab.irp.f
|
||||||
spindeterminants.ezfio_config
|
spindeterminants.ezfio_config
|
||||||
need svd complex?
|
need svd complex?
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user