mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-09 07:33:53 +01:00
49 lines
1.1 KiB
Fortran
49 lines
1.1 KiB
Fortran
|
program put_gess
|
||
|
|
use bitmasks
|
||
|
|
implicit none
|
||
|
|
integer :: i,j,N_det_tmp,N_states_tmp
|
||
|
|
integer :: list(N_int*bit_kind_size,2)
|
||
|
|
integer(bit_kind) :: string(N_int,2)
|
||
|
|
integer(bit_kind) :: psi_det_tmp(N_int,2,2)
|
||
|
|
double precision :: psi_coef_tmp(2,1)
|
||
|
|
|
||
|
|
integer :: iorb,jorb
|
||
|
|
print*,'which open shells ?'
|
||
|
|
read(5,*)iorb,jorb
|
||
|
|
N_states= 1
|
||
|
|
N_det= 2
|
||
|
|
print*,'iorb = ',iorb
|
||
|
|
print*,'jorb = ',jorb
|
||
|
|
|
||
|
|
|
||
|
|
list = 0
|
||
|
|
list(1,1) = iorb
|
||
|
|
list(1,2) = jorb
|
||
|
|
string = 0
|
||
|
|
call list_to_bitstring( string(1,1), list(1,1), elec_alpha_num, N_int)
|
||
|
|
call list_to_bitstring( string(1,2), list(1,2), elec_beta_num, N_int)
|
||
|
|
call print_det(string,N_int)
|
||
|
|
do j = 1,2
|
||
|
|
do i = 1, N_int
|
||
|
|
psi_det(i,j,1) = string(i,j)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
psi_coef(1,1) = 1.d0/dsqrt(2.d0)
|
||
|
|
|
||
|
|
list = 0
|
||
|
|
list(1,1) = jorb
|
||
|
|
list(1,2) = iorb
|
||
|
|
string = 0
|
||
|
|
call list_to_bitstring( string(1,1), list(1,1), elec_alpha_num, N_int)
|
||
|
|
call list_to_bitstring( string(1,2), list(1,2), elec_beta_num, N_int)
|
||
|
|
call print_det(string,N_int)
|
||
|
|
do j = 1,2
|
||
|
|
do i = 1, N_int
|
||
|
|
psi_det(i,j,2) = string(i,j)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
psi_coef(2,1) = -1.d0/dsqrt(2.d0)
|
||
|
|
|
||
|
|
call save_wavefunction
|
||
|
|
end
|