mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-27 13:53:29 +01:00
54 lines
1.2 KiB
Fortran
54 lines
1.2 KiB
Fortran
|
subroutine h_non_hermite(v,u,Hmat,a,N_st,sze)
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Template of routine for the application of H
|
||
|
|
!
|
||
|
|
! Here, it is done with the Hamiltonian matrix
|
||
|
|
!
|
||
|
|
! on the set of determinants of psi_det
|
||
|
|
!
|
||
|
|
! Computes $v = a * H | u \rangle$
|
||
|
|
!
|
||
|
|
END_DOC
|
||
|
|
integer, intent(in) :: N_st,sze
|
||
|
|
double precision, intent(in) :: u(sze,N_st), Hmat(sze,sze), a
|
||
|
|
double precision, intent(inout) :: v(sze,N_st)
|
||
|
|
integer :: i,j,k
|
||
|
|
do k = 1, N_st
|
||
|
|
do j = 1, sze
|
||
|
|
do i = 1, sze
|
||
|
|
v(i,k) += a * u(j,k) * Hmat(i,j)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
end
|
||
|
|
|
||
|
|
|
||
|
|
subroutine exp_tau_H(u,v,hmat,tau,et,N_st,sze)
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! realises v = (1 - tau (H - et)) u
|
||
|
|
END_DOC
|
||
|
|
integer, intent(in) :: N_st,sze
|
||
|
|
double precision, intent(in) :: hmat(sze,sze), u(sze,N_st), tau, et
|
||
|
|
double precision, intent(out):: v(sze,N_st)
|
||
|
|
double precision :: a
|
||
|
|
integer :: i,j
|
||
|
|
v = (1.d0 + tau * et) * u
|
||
|
|
a = -1.d0 * tau
|
||
|
|
call h_non_hermite(v,u,Hmat,a,N_st,sze)
|
||
|
|
end
|
||
|
|
|
||
|
|
double precision function project_phi0(u,Hmat0,N_st,sze)
|
||
|
|
implicit none
|
||
|
|
integer, intent(in) :: N_st,sze
|
||
|
|
double precision, intent(in) :: u(sze,N_st), Hmat0(sze)
|
||
|
|
integer :: j
|
||
|
|
project_phi0 = 0.d0
|
||
|
|
do j = 1, sze
|
||
|
|
project_phi0 += u(j,1) * Hmat0(j)
|
||
|
|
enddo
|
||
|
|
project_phi0 *= 1.d0 / u(1,1)
|
||
|
|
end
|
||
|
|
|