mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-21 12:42:17 +02:00
45 lines
1.2 KiB
Fortran
45 lines
1.2 KiB
Fortran
BEGIN_PROVIDER [ double precision, lccsd_coef, (N_det, N_states)]
|
|
&BEGIN_PROVIDER [ double precision, lccsd_energies, (N_states)]
|
|
implicit none
|
|
double precision, allocatable :: Dress_jj(:), H_jj(:), u_in(:,:)
|
|
double precision :: ebefore, eafter, ecorr, thresh
|
|
integer :: i,it
|
|
logical :: converged
|
|
external H_u_0_nstates_openmp
|
|
allocate(Dress_jj(N_det),H_jj(N_det),u_in(N_det,N_states_diag))
|
|
thresh = 1.d-6
|
|
converged = .False.
|
|
Dress_jj = 0.d0
|
|
u_in = 0.d0
|
|
it = 0
|
|
! initial guess
|
|
do i = 1, N_states_diag
|
|
u_in(i,i) = 1.d0
|
|
enddo
|
|
do i = 1,N_det
|
|
call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,H_jj(i))
|
|
enddo
|
|
ebefore = H_jj(1)
|
|
do while (.not.converged)
|
|
it += 1
|
|
print*,'N_det = ',N_det
|
|
call davidson_general_ext_rout_diag_dressed(u_in,H_jj,Dress_jj,lccsd_energies,&
|
|
N_det,N_states,N_states_diag,converged,H_u_0_nstates_openmp)
|
|
ecorr = lccsd_energies(1) - H_jj(1)
|
|
print*,'---------------------'
|
|
print*,'it = ',it
|
|
print*,'ecorr = ',ecorr
|
|
Dress_jj(1) = 0.d0
|
|
do i = 2, N_det
|
|
Dress_jj(i) = ecorr
|
|
enddo
|
|
eafter = lccsd_energies(1)
|
|
converged = (dabs(eafter - ebefore).lt.thresh)
|
|
ebefore = eafter
|
|
enddo
|
|
do i = 1, N_states
|
|
lccsd_coef(1:N_det,i) = u_in(1:N_det,i)
|
|
enddo
|
|
|
|
END_PROVIDER
|