mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-06-02 03:15:25 +02:00
116 lines
3.1 KiB
Fortran
116 lines
3.1 KiB
Fortran
program e_curve
|
|
use bitmasks
|
|
implicit none
|
|
integer :: i,j,k, nab, m, l
|
|
double precision :: norm
|
|
integer, allocatable :: iorder(:)
|
|
double precision , allocatable :: norm_sort(:)
|
|
PROVIDE mo_two_e_integrals_in_map mo_one_e_integrals
|
|
|
|
|
|
if (.not.read_wf) then
|
|
stop 'Please set read_wf to true'
|
|
endif
|
|
|
|
PROVIDE psi_bilinear_matrix_values nuclear_repulsion
|
|
|
|
if (.True.) then
|
|
print *, ''
|
|
print *, 'Energy: ', psi_energy(1)+nuclear_repulsion
|
|
endif
|
|
print *, ''
|
|
print *, '=============================='
|
|
print *, 'Energies at different cut-offs'
|
|
print *, '=============================='
|
|
print *, ''
|
|
print *, '=============================================================================='
|
|
|
|
print '(A8,2X,A8,A8,A8,2X,A12,2X,A10,2X,A12)', 'Thresh.', 'Ndet', 'Na', 'Nb', 'Cost', 'Norm', 'E'
|
|
print *, '=============================================================================='
|
|
double precision :: thresh
|
|
integer(bit_kind), allocatable :: det_i(:,:), det_j(:,:)
|
|
integer :: na, nb
|
|
|
|
nab = n_det_alpha_unique+n_det_beta_unique
|
|
allocate ( norm_sort(0:nab), iorder(0:nab) )
|
|
thresh = 1.d-8
|
|
|
|
do while (N_det > 1)
|
|
nab = n_det_alpha_unique+n_det_beta_unique
|
|
|
|
norm_sort(0) = 0.d0
|
|
iorder(0) = 0
|
|
do i=1,n_det_alpha_unique
|
|
norm_sort(i) = det_alpha_norm(i)
|
|
iorder(i) = i
|
|
enddo
|
|
|
|
do i=1,n_det_beta_unique
|
|
norm_sort(i+n_det_alpha_unique) = det_beta_norm(i)
|
|
iorder(i+n_det_alpha_unique) = -i
|
|
enddo
|
|
|
|
call dsort(norm_sort(1),iorder(1),nab)
|
|
|
|
na = n_det_alpha_unique
|
|
nb = n_det_beta_unique
|
|
do j=1,nab
|
|
i = iorder(j)
|
|
if ((i<0).and.(nb>1)) then
|
|
nb -= 1
|
|
do k=1,n_det
|
|
if (psi_bilinear_matrix_columns(k) == -i) then
|
|
psi_bilinear_matrix_values(k,1) = 0.d0
|
|
endif
|
|
enddo
|
|
else if ((i>0).and.(na>1)) then
|
|
na -= 1
|
|
do k=1,n_det
|
|
if (psi_bilinear_matrix_rows(k) == i) then
|
|
psi_bilinear_matrix_values(k,1) = 0.d0
|
|
endif
|
|
enddo
|
|
endif
|
|
if (thresh < norm_sort(j)) then
|
|
exit
|
|
endif
|
|
enddo
|
|
|
|
do k=1,N_states
|
|
psi_coef(1:N_det,k) = psi_bilinear_matrix_values(1:N_det,k)
|
|
call dset_order(psi_coef(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
|
enddo
|
|
TOUCH psi_det psi_coef
|
|
|
|
psi_det = psi_det_sorted
|
|
psi_coef = psi_coef_sorted
|
|
|
|
do m=1,n_det
|
|
if (psi_coef_sorted(m,1) == 0.d0) exit
|
|
enddo
|
|
|
|
N_det = m-1
|
|
TOUCH psi_det psi_coef N_det
|
|
|
|
! Avoid providing psi_energy
|
|
if (.True.) then
|
|
double precision :: cost0, cost
|
|
cost0 = elec_alpha_num**3 + elec_beta_num**3
|
|
cost = (na-1) * elec_alpha_num**2 + &
|
|
(nb-1) * elec_beta_num**2 + &
|
|
elec_alpha_num**3 + elec_beta_num**3
|
|
cost = cost/cost0
|
|
|
|
double precision :: u_dot_u
|
|
norm = dsqrt(u_dot_u(psi_coef(1,1),N_det))
|
|
print '(E9.1,2X,I8,I8,I8,2X,F10.2,2X,F10.8,2X,F15.10)', thresh, N_det, &
|
|
na, nb, cost, norm, psi_energy(1) + nuclear_repulsion
|
|
thresh = thresh * dsqrt(10.d0)
|
|
endif
|
|
enddo
|
|
print *, '=========================================================='
|
|
|
|
deallocate (iorder, norm_sort)
|
|
end
|
|
|