PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-14 01:53:49 +01:00
Code Releases Activity

fixed orbital ordering for complex

Browse Source
This commit is contained in:
Kevin Gasperich 2020-02-24 14:43:01 -06:00
parent 953cf04616
commit c2e1301f27
2 changed files with 5 additions and 29 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

30
src/determinants/slater_rules.irp.f
View File

@ -1582,11 +1582,6 @@ end
double precision function diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
!todo: modify/implement for complex
if (is_complex) then
print*,irp_here,' not implemented for complex'
stop -1
endif
use bitmasks
implicit none
BEGIN_DOC
@ -2305,11 +2300,6 @@ end
subroutine i_H_j_s2_complex(key_i,key_j,Nint,hij,s2)
!todo: check hole/particle index ordering for complex
if (is_complex) then
print*,irp_here,' not implemented for complex'
stop -1
endif
use bitmasks
implicit none
BEGIN_DOC
@ -2352,10 +2342,8 @@ 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
!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
!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_complex( &
@ -2404,8 +2392,7 @@ subroutine i_H_j_s2_complex(key_i,key_j,Nint,hij,s2)
p = exc(1,2,2)
spin = 2
endif
!TODO: check indices
call get_single_excitation_from_fock_complex(key_i,key_j,p,m,spin,phase,hij)
call get_single_excitation_from_fock_complex(key_i,key_j,m,p,spin,phase,hij)
case (0)
double precision, external :: diag_S_mat_elem
@ -2417,11 +2404,6 @@ end
subroutine i_H_j_complex(key_i,key_j,Nint,hij)
!todo: check index ordering for complex
if (is_complex) then
print*,irp_here,' not implemented for complex'
stop -1
endif
use bitmasks
implicit none
BEGIN_DOC
@ -2459,10 +2441,8 @@ 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
!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
!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_complex( &
@ -2511,8 +2491,7 @@ subroutine i_H_j_complex(key_i,key_j,Nint,hij)
p = exc(1,2,2)
spin = 2
endif
!todo: check indices
call get_single_excitation_from_fock_complex(key_i,key_j,p,m,spin,phase,hij)
call get_single_excitation_from_fock_complex(key_i,key_j,m,p,spin,phase,hij)
case (0)
hij = dcmplx(diag_H_mat_elem(key_i,Nint),0.d0)
@ -2524,11 +2503,6 @@ end
subroutine i_H_j_verbose_complex(key_i,key_j,Nint,hij,hmono,hdouble,phase)
!todo: check index ordering for complex
if (is_complex) then
print*,irp_here,' not implemented for complex'
stop -1
endif
use bitmasks
implicit none
BEGIN_DOC

4
src/utils_complex/qp2-pbc-diff.txt
View File

@ -154,7 +154,9 @@ NOTES:
<ij|kl>_{4,n} = <ij|kl>_{8,n} + <(k+1)j|i(l+1)>_{8,n-1}
indices out of order; needed to switch for complex:
i_h_j_s2 for singles
i_h_j for singles
############################
# utils, ezfio, ... #