mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-15 00:38:34 +02:00
wee complex slater rules
This commit is contained in:
parent
ed5a9fa404
commit
dffd10375b
@ -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)
|
||||||
|
@ -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, ... #
|
||||||
|
Loading…
Reference in New Issue
Block a user