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i_h_psi_complex

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This commit is contained in:
Kevin Gasperich 2020-02-24 14:50:06 -06:00
parent c2e1301f27
commit 6584bd46db
1 changed files with 7 additions and 12 deletions
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19
src/determinants/slater_rules.irp.f
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@ -2644,11 +2644,6 @@ end
subroutine i_H_psi_complex(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array) subroutine i_H_psi_complex(key,keys,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
BEGIN_DOC BEGIN_DOC
@ -2662,13 +2657,13 @@ subroutine i_H_psi_complex(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array
integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate
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 integer :: i, ii,j
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(:)
ASSERT (Nint > 0) ASSERT (Nint > 0)
@ -2678,15 +2673,15 @@ subroutine i_H_psi_complex(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array
ASSERT (Ndet_max >= Ndet) ASSERT (Ndet_max >= Ndet)
allocate(idx(0:Ndet)) allocate(idx(0:Ndet))
i_H_psi_array = 0.d0 i_H_psi_array = (0.d0,0.d0)
call filter_connected_i_H_psi0(keys,key,Nint,Ndet,idx) call filter_connected_i_h_psi0(keys,key,Nint,Ndet,idx)
if (Nstate == 1) then if (Nstate == 1) then
do ii=1,idx(0) do ii=1,idx(0)
i = idx(ii) i = idx(ii)
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
call i_H_j(keys(1,1,i),key,Nint,hij) call i_h_j_complex(key,keys(1,1,i),Nint,hij)
i_H_psi_array(1) = i_H_psi_array(1) + coef(i,1)*hij i_H_psi_array(1) = i_H_psi_array(1) + coef(i,1)*hij
enddo enddo
@ -2695,7 +2690,7 @@ subroutine i_H_psi_complex(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array
do ii=1,idx(0) do ii=1,idx(0)
i = idx(ii) i = idx(ii)
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
call i_H_j(keys(1,1,i),key,Nint,hij) call i_h_j_complex(key,keys(1,1,i),Nint,hij)
do j = 1, Nstate do j = 1, Nstate
i_H_psi_array(j) = i_H_psi_array(j) + coef(i,j)*hij i_H_psi_array(j) = i_H_psi_array(j) + coef(i,j)*hij
enddo enddo