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https://gitlab.com/scemama/qmcchem.git
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52 lines
1.6 KiB
Fortran
52 lines
1.6 KiB
Fortran
program qmcchem_info
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implicit none
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PROVIDE ezfio_filename
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double precision :: cpu0, cpu1
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character*(8) :: str_n
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integer :: iargc
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integer :: imax
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if (command_argument_count() > 1) then
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call get_command_argument(2,str_n)
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read(str_n,*) imax
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else
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imax = 100
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endif
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print *, 'Number of determinants : ', det_num
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print *, 'Number of unique alpha/beta determinants : ', det_alpha_num, det_beta_num
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print *, 'Closed-shell MOs : ', mo_closed_num
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print *, 'Number of MOs in determinants : ', num_present_mos
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! print *, 'Det alpha norm:'
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! print *, det_alpha_norm
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! print *, 'Det beta norm:'
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! print *, det_beta_norm
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call step1
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call cpu_time (cpu0)
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call step2(imax)
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call cpu_time (cpu1)
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print *, 'Time for the calculation of E_loc (ms) : ', 1000.*(cpu1-cpu0)/float(imax)
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end
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subroutine step1
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implicit none
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print *, 'E_loc : ', E_loc
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print *, 'E_loc_svd : ', E_loc_svd
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integer :: i
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do i=1,elec_num
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print *, 'x', psi_grad_psi_inv_x(i), psi_grad_psi_inv_x_SVD(i)
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print *, 'y', psi_grad_psi_inv_y(i), psi_grad_psi_inv_y_SVD(i)
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print *, 'z', psi_grad_psi_inv_z(i), psi_grad_psi_inv_z_SVD(i)
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print *, 'l', psi_lapl_psi_inv(i), psi_lapl_psi_inv_SVD(i)
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print *, ''
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enddo
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end
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subroutine step2(imax)
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implicit none
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integer, intent(in) :: imax
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integer :: i
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do i=1,imax
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PROVIDE E_loc
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TOUCH elec_coord
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enddo
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end
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