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wee complex slater rules

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This commit is contained in:
Kevin Gasperich 2020-02-24 15:11:13 -06:00
parent ed5a9fa404
commit dffd10375b
2 changed files with 4 additions and 21 deletions
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19
src/determinants/slater_rules_wee_mono.irp.f
View File

@ -389,11 +389,6 @@ end
subroutine i_H_j_mono_spin_one_e_complex(key_i,key_j,Nint,spin,hij) subroutine i_H_j_mono_spin_one_e_complex(key_i,key_j,Nint,spin,hij)
!todo: check hole/particle m/p ordering?
if (is_complex) then
print*,irp_here,' not implemented for complex'
stop -1
endif
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -415,11 +410,6 @@ subroutine i_H_j_mono_spin_one_e_complex(key_i,key_j,Nint,spin,hij)
end end
subroutine i_H_j_one_e_complex(key_i,key_j,Nint,hij) subroutine i_H_j_one_e_complex(key_i,key_j,Nint,hij)
!todo: check hole/particle m/p ordering?
if (is_complex) then
print*,irp_here,' not implemented for complex'
stop -1
endif
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -438,7 +428,7 @@ subroutine i_H_j_one_e_complex(key_i,key_j,Nint,hij)
return return
endif endif
if(degree==0)then if(degree==0)then
hij = dcmplx(diag_H_mat_elem_one_e(key_i,N_int),0.d0) hij = dcmplx(diag_h_mat_elem_one_e(key_i,N_int),0.d0)
else else
call get_single_excitation(key_i,key_j,exc,phase,Nint) call get_single_excitation(key_i,key_j,exc,phase,Nint)
if (exc(0,1,1) == 1) then if (exc(0,1,1) == 1) then
@ -456,11 +446,6 @@ subroutine i_H_j_one_e_complex(key_i,key_j,Nint,hij)
end end
subroutine i_H_j_two_e_complex(key_i,key_j,Nint,hij) subroutine i_H_j_two_e_complex(key_i,key_j,Nint,hij)
!todo: check hole/particle m/p ordering?
if (is_complex) then
print*,irp_here,' not implemented for complex'
stop -1
endif
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -547,7 +532,7 @@ subroutine i_H_j_two_e_complex(key_i,key_j,Nint,hij)
p = exc(1,2,2) p = exc(1,2,2)
spin = 2 spin = 2
endif endif
call single_excitation_wee_complex(key_i,key_j,p,m,spin,phase,hij) call single_excitation_wee_complex(key_i,key_j,m,p,spin,phase,hij)
case (0) case (0)
double precision :: diag_wee_mat_elem double precision :: diag_wee_mat_elem
hij = dcmplx(diag_wee_mat_elem(key_i,Nint),0.d0) hij = dcmplx(diag_wee_mat_elem(key_i,Nint),0.d0)

6
src/utils_complex/qp2-pbc-diff.txt
View File

@ -39,10 +39,7 @@ determinants:
still need to do implementation still need to do implementation
(done) single_excitations.irp.f (done) single_excitations.irp.f
(done?) single_excitation_two_e.irp.f (done?) single_excitation_two_e.irp.f
(****) slater_rules.irp.f (done?) 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 (done?) slater_rules_wee_mono.irp.f
check indices for complex check indices for complex
(done) sort_dets_ab.irp.f (done) sort_dets_ab.irp.f
@ -157,6 +154,7 @@ NOTES:
indices out of order; needed to switch for complex: indices out of order; needed to switch for complex:
i_h_j_s2 for singles i_h_j_s2 for singles
i_h_j for singles i_h_j for singles
i_h_j_two_e for singles
############################ ############################
# utils, ezfio, ... # # utils, ezfio, ... #