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https://github.com/LCPQ/quantum_package
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80 lines
1.7 KiB
Fortran
80 lines
1.7 KiB
Fortran
program put_gess
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use bitmasks
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implicit none
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integer :: i,j,N_det_tmp,N_states_tmp
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integer :: list(N_int*bit_kind_size,2)
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integer(bit_kind) :: string(N_int,2)
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integer(bit_kind) :: psi_det_tmp(N_int,2,3)
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double precision :: psi_coef_tmp(3,1)
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integer :: iorb,jorb,korb
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print*,'which open shells ?'
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read(5,*)iorb,jorb,korb
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print*,iorb,jorb,korb
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N_states= 1
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N_det= 3
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list = 0
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list(1,1) = 1
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list(1,2) = 1
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list(2,1) = 2
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list(2,2) = 2
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list(3,1) = iorb
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list(4,1) = jorb
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list(3,2) = korb
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print*,'passed'
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call list_to_bitstring( string(1,1), list(1,1), elec_alpha_num, N_int)
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print*,'passed'
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call list_to_bitstring( string(1,2), list(1,2), elec_beta_num, N_int)
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print*,'passed'
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call print_det(string,N_int)
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do j = 1,2
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do i = 1, N_int
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psi_det(i,j,1) = string(i,j)
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enddo
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enddo
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psi_coef(1,1) = 1.d0/dsqrt(3.d0)
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print*,'passed 1'
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list = 0
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list(1,1) = 1
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list(1,2) = 1
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list(2,1) = 2
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list(2,2) = 2
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list(3,1) = iorb
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list(4,1) = korb
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list(3,2) = jorb
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call list_to_bitstring( string(1,1), list(1,1), elec_alpha_num, N_int)
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call list_to_bitstring( string(1,2), list(1,2), elec_beta_num, N_int)
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call print_det(string,N_int)
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do j = 1,2
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do i = 1, N_int
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psi_det(i,j,2) = string(i,j)
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enddo
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enddo
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psi_coef(2,1) = 1.d0/dsqrt(3.d0)
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print*,'passed 2'
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list = 0
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list(1,1) = 1
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list(1,2) = 1
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list(2,1) = 2
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list(2,2) = 2
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list(3,1) = korb
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list(4,1) = jorb
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list(3,2) = iorb
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call list_to_bitstring( string(1,1), list(1,1), elec_alpha_num, N_int)
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call list_to_bitstring( string(1,2), list(1,2), elec_beta_num, N_int)
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call print_det(string,N_int)
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do j = 1,2
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do i = 1, N_int
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psi_det(i,j,3) = string(i,j)
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enddo
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enddo
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psi_coef(3,1) = 1.d0/dsqrt(3.d0)
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print*,'passed 3'
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call save_wavefunction
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end
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