mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 14:01:46 +02:00
Corrected bugs in CASSD
This commit is contained in:
parent
b21cfe99c8
commit
53306453c2
@ -115,7 +115,7 @@ program full_ci
|
|||||||
call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int)
|
call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int)
|
||||||
exc_max = max(exc_max,degree)
|
exc_max = max(exc_max,degree)
|
||||||
enddo
|
enddo
|
||||||
print *, psi_coef_cas_diagonalized(i,:)
|
print *, psi_cas_coef(i,:)
|
||||||
call debug_det(psi_cas(1,1,i),N_int)
|
call debug_det(psi_cas(1,1,i),N_int)
|
||||||
print *, ''
|
print *, ''
|
||||||
enddo
|
enddo
|
||||||
|
@ -177,6 +177,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
|||||||
|
|
||||||
converged = .False.
|
converged = .False.
|
||||||
|
|
||||||
|
do k=1,N_st
|
||||||
|
call normalize(u_in(1,k),sze)
|
||||||
|
enddo
|
||||||
|
|
||||||
do k=N_st+1,N_st_diag
|
do k=N_st+1,N_st_diag
|
||||||
do i=1,sze
|
do i=1,sze
|
||||||
double precision :: r1, r2
|
double precision :: r1, r2
|
||||||
@ -195,7 +199,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
|||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
do while (.not.converged)
|
do while (.not.converged)
|
||||||
|
|
||||||
do k=1,N_st_diag
|
do k=1,N_st_diag
|
||||||
|
Loading…
Reference in New Issue
Block a user