77 lines
1.8 KiB
Fortran
77 lines
1.8 KiB
Fortran
program fnmf
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implicit none
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BEGIN_DOC
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! TODO : Put the documentation of the program here
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END_DOC
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read_wf = .True.
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TOUCH read_wf
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call run
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end
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subroutine run
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implicit none
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integer :: i, n_real
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double precision, allocatable :: beta(:), vr(:,:), vl(:,:)
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double precision, allocatable :: htmp(:,:), stmp(:,:)
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allocate(Htmp(N_det,N_det), Stmp(N_det,N_det))
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htmp(:, :) = H_dmc_mat(1:N_det, 1:N_det)
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stmp(:, :) = S_dmc_mat(1:N_det, 1:N_det)
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htmp(1, 1) = H_dmc_mat(N_det+1, N_det+1)
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stmp(1, 1) = S_dmc_mat(N_det+1, N_det+1)
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htmp(2:N_det, 1) = H_dmc_mat(2:N_det, N_det+1)
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stmp(2:N_det, 1) = S_dmc_mat(2:N_det, N_det+1)
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htmp(1, 2:N_det) = H_dmc_mat(N_det+1, 2:N_det)
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stmp(1, 2:N_det) = S_dmc_mat(N_det+1, 2:N_det)
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allocate(beta(N_det), vr(N_det,N_det), vl(N_det, N_det))
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call lapack_g_non_sym_real(N_det, Htmp, size(Htmp,1), &
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Stmp, size(Stmp,1), beta, n_real, vl, size(vl,1), vr, size(vr,1))
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vl(:,1) = psi_coef(:,1)
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psi_coef(:,1) *= vr(1,1)
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do i=2,N_det
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psi_coef(i,1) += vr(i,1)
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end do
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double precision, external :: dnrm2, ddot
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double precision :: norm
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norm = dnrm2(N_det, psi_coef, 1)
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psi_coef(:,1) *= 1.d0/norm
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SOFT_TOUCH psi_coef
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print *, '-------------------------------------------------'
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print *, ' psi_old psi_new'
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print *, '-------------------------------------------------'
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do i=1,N_det
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print '(2(E16.8,X))', vl(i,1), psi_coef(i,1)
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enddo
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print *, '-------------------------------------------------'
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print *, ''
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print *, 'Overlap : ', ddot(N_det, psi_coef, 1, vl, 1)
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print *, 'DMC energy : ', htmp(1,1) + nuclear_repulsion
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print *, 'Updated energy : ', beta(1) + nuclear_repulsion
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print *, 'H'
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do i=1,N_det
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print *, htmp(i, 1:N_det)
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enddo
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print *, 'S'
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do i=1,N_det
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print *, stmp(i, 1:N_det)
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enddo
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call save_wavefunction
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end
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