mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-25 05:31:48 +02:00
Merge branch 'dev' into csf_verified
This commit is contained in:
commit
8ba4afe455
@ -47,6 +47,37 @@ program cisd
|
||||
PROVIDE N_states
|
||||
read_wf = .False.
|
||||
SOFT_TOUCH read_wf
|
||||
|
||||
integer :: i,k
|
||||
|
||||
if(pseudo_sym)then
|
||||
call H_apply_cisd_sym
|
||||
else
|
||||
call H_apply_cisd
|
||||
endif
|
||||
double precision :: r1, r2
|
||||
double precision, allocatable :: U_csf(:,:)
|
||||
|
||||
allocate(U_csf(N_csf,N_states))
|
||||
U_csf = 0.d0
|
||||
U_csf(1,1) = 1.d0
|
||||
do k=2,N_states
|
||||
do i=1,N_csf
|
||||
call random_number(r1)
|
||||
call random_number(r2)
|
||||
r1 = dsqrt(-2.d0*dlog(r1))
|
||||
r2 = dacos(-1.d0)*2.d0*r2
|
||||
U_csf(i,k) = r1*dcos(r2)
|
||||
enddo
|
||||
U_csf(k,k) = U_csf(k,k) +100.d0
|
||||
enddo
|
||||
do k=1,N_states
|
||||
call normalize(U_csf(1,k),N_csf)
|
||||
enddo
|
||||
call convertWFfromCSFtoDET(N_states,U_csf(1,1),psi_coef(1,1))
|
||||
deallocate(U_csf)
|
||||
SOFT_TOUCH psi_coef
|
||||
|
||||
call run
|
||||
end
|
||||
|
||||
@ -56,13 +87,7 @@ subroutine run
|
||||
double precision :: cisdq(N_states), delta_e
|
||||
double precision,external :: diag_h_mat_elem
|
||||
|
||||
if(pseudo_sym)then
|
||||
call H_apply_cisd_sym
|
||||
else
|
||||
call H_apply_cisd
|
||||
endif
|
||||
psi_coef = ci_eigenvectors
|
||||
SOFT_TOUCH psi_coef
|
||||
call save_wavefunction_truncated(save_threshold)
|
||||
call ezfio_set_cisd_energy(CI_energy)
|
||||
|
||||
|
@ -124,7 +124,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
|
||||
stop -1
|
||||
endif
|
||||
|
||||
itermax = max(2,min(davidson_sze_max, sze/N_st_diag))+1
|
||||
itermax = max(2,min(davidson_sze_max, sze_csf/N_st_diag))+1
|
||||
itertot = 0
|
||||
|
||||
if (state_following) then
|
||||
@ -263,34 +263,20 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
|
||||
! ===================
|
||||
|
||||
converged = .False.
|
||||
|
||||
kk=1
|
||||
call convertWFfromDETtoCSF(N_st_diag,u_in(1,1),U_csf(1,1))
|
||||
do k=N_st+1,N_st_diag
|
||||
do i=1,sze
|
||||
do i=1,sze_csf
|
||||
call random_number(r1)
|
||||
call random_number(r2)
|
||||
r1 = dsqrt(-2.d0*dlog(r1))
|
||||
r2 = dtwo_pi*r2
|
||||
u_in(i,k) = r1*dcos(r2) * u_in(i,k-N_st)
|
||||
U_csf(i,k) = r1*dcos(r2) * u_csf(i,k-N_st)
|
||||
enddo
|
||||
do while(POPCNT(AND(psi_det(1,1,kk),psi_det(1,2,kk))) .ne. 3)
|
||||
kk=kk+1
|
||||
end do
|
||||
u_in(kk,k) = u_in(kk,k) + 10.d0
|
||||
kk=kk+1
|
||||
U_csf(k,k) = u_csf(k,k) + 10.d0
|
||||
enddo
|
||||
do k=1,N_st_diag
|
||||
call normalize(u_in(1,k),sze)
|
||||
call normalize(U_csf(1,k),sze_csf)
|
||||
enddo
|
||||
|
||||
do k=1,N_st_diag
|
||||
do i=1,sze
|
||||
U(i,k) = u_in(i,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Make random verctors eigenstates of S2
|
||||
call convertWFfromDETtoCSF(N_st_diag,U(1,1),U_csf(1,1))
|
||||
call convertWFfromCSFtoDET(N_st_diag,U_csf(1,1),U(1,1))
|
||||
|
||||
do while (.not.converged)
|
||||
|
@ -77,7 +77,7 @@ BEGIN_PROVIDER [ integer, psi_det_size ]
|
||||
END_DOC
|
||||
PROVIDE ezfio_filename
|
||||
logical :: exists
|
||||
psi_det_size = 1
|
||||
psi_det_size = N_states
|
||||
PROVIDE mpi_master
|
||||
if (read_wf) then
|
||||
if (mpi_master) then
|
||||
@ -85,7 +85,7 @@ BEGIN_PROVIDER [ integer, psi_det_size ]
|
||||
if (exists) then
|
||||
call ezfio_get_determinants_n_det(psi_det_size)
|
||||
else
|
||||
psi_det_size = 1
|
||||
psi_det_size = N_states
|
||||
endif
|
||||
call write_int(6,psi_det_size,'Dimension of the psi arrays')
|
||||
endif
|
||||
|
Loading…
Reference in New Issue
Block a user