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i_h_psi_minilist_complex

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This commit is contained in:
Kevin Gasperich 2020-02-24 14:53:22 -06:00
parent 6584bd46db
commit 7d55f314a4
1 changed files with 6 additions and 11 deletions
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17
src/determinants/slater_rules.irp.f
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@ -2702,23 +2702,18 @@ end
subroutine i_H_psi_minilist_complex(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array) subroutine i_H_psi_minilist_complex(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
!todo: modify/implement for complex
if (is_complex) then
print*,irp_here,' not implemented for complex'
stop -1
endif
use bitmasks use bitmasks
implicit none implicit none
integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate,idx_key(Ndet), N_minilist integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate,idx_key(Ndet), N_minilist
integer(bit_kind), intent(in) :: keys(Nint,2,Ndet) integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
integer(bit_kind), intent(in) :: key(Nint,2) integer(bit_kind), intent(in) :: key(Nint,2)
double precision, intent(in) :: coef(Ndet_max,Nstate) complex*16, intent(in) :: coef(Ndet_max,Nstate)
double precision, intent(out) :: i_H_psi_array(Nstate) complex*16, intent(out) :: i_H_psi_array(Nstate)
integer :: i, ii,j, i_in_key, i_in_coef integer :: i, ii,j, i_in_key, i_in_coef
double precision :: phase double precision :: phase
integer :: exc(0:2,2,2) integer :: exc(0:2,2,2)
double precision :: hij complex*16 :: hij
integer, allocatable :: idx(:) integer, allocatable :: idx(:)
BEGIN_DOC BEGIN_DOC
! Computes $\langle i|H|\Psi \rangle = \sum_J c_J \langle i|H|J\rangle$. ! Computes $\langle i|H|\Psi \rangle = \sum_J c_J \langle i|H|J\rangle$.
@ -2735,14 +2730,14 @@ subroutine i_H_psi_minilist_complex(key,keys,idx_key,N_minilist,coef,Nint,Ndet,N
allocate(idx(0:Ndet)) allocate(idx(0:Ndet))
i_H_psi_array = 0.d0 i_H_psi_array = 0.d0
call filter_connected_i_H_psi0(keys,key,Nint,N_minilist,idx) call filter_connected_i_h_psi0(keys,key,Nint,N_minilist,idx)
if (Nstate == 1) then if (Nstate == 1) then
do ii=1,idx(0) do ii=1,idx(0)
i_in_key = idx(ii) i_in_key = idx(ii)
i_in_coef = idx_key(idx(ii)) i_in_coef = idx_key(idx(ii))
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
call i_H_j(keys(1,1,i_in_key),key,Nint,hij) call i_h_j_complex(key,keys(1,1,i_in_key),Nint,hij)
! TODO : Cache misses ! TODO : Cache misses
i_H_psi_array(1) = i_H_psi_array(1) + coef(i_in_coef,1)*hij i_H_psi_array(1) = i_H_psi_array(1) + coef(i_in_coef,1)*hij
enddo enddo
@ -2753,7 +2748,7 @@ subroutine i_H_psi_minilist_complex(key,keys,idx_key,N_minilist,coef,Nint,Ndet,N
i_in_key = idx(ii) i_in_key = idx(ii)
i_in_coef = idx_key(idx(ii)) i_in_coef = idx_key(idx(ii))
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
call i_H_j(keys(1,1,i_in_key),key,Nint,hij) call i_h_j_complex(key,keys(1,1,i_in_key),Nint,hij)
do j = 1, Nstate do j = 1, Nstate
i_H_psi_array(j) = i_H_psi_array(j) + coef(i_in_coef,j)*hij i_H_psi_array(j) = i_H_psi_array(j) + coef(i_in_coef,j)*hij
enddo enddo