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https://gitlab.com/scemama/qmcchem.git
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142 lines
4.5 KiB
Fortran
142 lines
4.5 KiB
Fortran
BEGIN_PROVIDER [ double precision, psi_value ]
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implicit none
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BEGIN_DOC
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! Value of the wave function
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END_DOC
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double precision :: norm_Err, psi_value2
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if (utilise_svd) then
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psi_value = psidet_value_svd*jast_value
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else
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psi_value = psidet_value*jast_value
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endif
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if (psi_value == 0.d0) then
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call abrt(irp_here,"Value of the wave function is 0.")
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endif
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!psi_value2 = psidet_value_svd * jast_value
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!norm_Err = (psi_value2 - psi_value)**2 / psi_value**2
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!if (norm_Err > 1.d-6) then
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! print *, 'probleme dans PROVIDER [ psi_value ]: norm_Err = ', norm_Err
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!print *, psi_value2
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!print *, psi_value
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!print *, irp_here
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!stop
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!endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, psi_value_inv ]
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implicit none
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BEGIN_DOC
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! 1./psi_value
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END_DOC
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psi_value_inv = 1.d0/psi_value
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, psi_value_inv2 ]
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implicit none
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BEGIN_DOC
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! 1./(psi_value)**2
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END_DOC
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psi_value_inv2 = psi_value_inv*psi_value_inv
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, psi_lapl, (elec_num_8) ]
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implicit none
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BEGIN_DOC
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! Laplacian of the wave function
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END_DOC
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double precision :: psi_lapl2(elec_num)
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double precision :: norm_Err
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integer :: i, j
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if (utilise_svd) then
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!DIR$ VECTOR ALIGNED
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!DIR$ LOOP COUNT (100)
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do j=1,elec_num
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psi_lapl(j) = jast_value*(psidet_grad_lapl_svd(4,j) + psidet_value_svd*jast_lapl_jast_inv(j) + 2.d0*(&
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psidet_grad_lapl_svd(1,j)*jast_grad_jast_inv_x(j) + &
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psidet_grad_lapl_svd(2,j)*jast_grad_jast_inv_y(j) + &
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psidet_grad_lapl_svd(3,j)*jast_grad_jast_inv_z(j) ))
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enddo
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else
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!DIR$ VECTOR ALIGNED
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!DIR$ LOOP COUNT (100)
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do j=1,elec_num
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psi_lapl(j) = jast_value*(psidet_grad_lapl(4,j) + psidet_value*jast_lapl_jast_inv(j) + 2.d0*(&
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psidet_grad_lapl(1,j)*jast_grad_jast_inv_x(j) + &
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psidet_grad_lapl(2,j)*jast_grad_jast_inv_y(j) + &
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psidet_grad_lapl(3,j)*jast_grad_jast_inv_z(j) ))
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enddo
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endif
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!norm_Err = sum( (psi_lapl2(1:elec_num) - psi_lapl(1:elec_num))**2 ) / sum( psi_lapl(1:elec_num)**2 )
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!if (norm_Err > 1.d-6) then
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! print *, 'probleme dans PROVIDER [ psi_lapl ]: norm_Err = ', norm_Err
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!print *, psi_lapl2(1:elec_num)
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!print *, psi_lapl(1:elec_num)
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!print *, irp_here
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!stop
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!endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, psi_grad_psi_inv_x, (elec_num_8) ]
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&BEGIN_PROVIDER [ double precision, psi_grad_psi_inv_y, (elec_num_8) ]
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&BEGIN_PROVIDER [ double precision, psi_grad_psi_inv_z, (elec_num_8) ]
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implicit none
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BEGIN_DOC
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! grad(psi)/psi
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END_DOC
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double precision :: psi_grad_psi_inv_x2(elec_num), psi_grad_psi_inv_y2(elec_num), psi_grad_psi_inv_z2(elec_num)
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double precision :: norm_Err
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integer :: j
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if (utilise_svd) then
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!DIR$ VECTOR ALIGNED
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!DIR$ LOOP COUNT (100)
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do j=1,elec_num
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psi_grad_psi_inv_x(j) = psidet_grad_lapl_svd(1,j)*psidet_inv_svd + jast_grad_jast_inv_x(j)
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psi_grad_psi_inv_y(j) = psidet_grad_lapl_svd(2,j)*psidet_inv_svd + jast_grad_jast_inv_y(j)
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psi_grad_psi_inv_z(j) = psidet_grad_lapl_svd(3,j)*psidet_inv_svd + jast_grad_jast_inv_z(j)
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enddo
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else
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!DIR$ VECTOR ALIGNED
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!DIR$ LOOP COUNT (100)
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do j=1,elec_num
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psi_grad_psi_inv_x(j) = psidet_grad_lapl(1,j)*psidet_inv + jast_grad_jast_inv_x(j)
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psi_grad_psi_inv_y(j) = psidet_grad_lapl(2,j)*psidet_inv + jast_grad_jast_inv_y(j)
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psi_grad_psi_inv_z(j) = psidet_grad_lapl(3,j)*psidet_inv + jast_grad_jast_inv_z(j)
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enddo
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endif
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!norm_Err = sum( (psi_grad_psi_inv_x2(1:elec_num) - psi_grad_psi_inv_x(1:elec_num))**2 ) / sum( psi_grad_psi_inv_x(1:elec_num)**2 )
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!norm_Err = norm_Err + sum( (psi_grad_psi_inv_y2(1:elec_num) - psi_grad_psi_inv_y(1:elec_num))**2 ) / sum( psi_grad_psi_inv_y(1:elec_num)**2 )
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!norm_Err = norm_Err + sum( (psi_grad_psi_inv_z2(1:elec_num) - psi_grad_psi_inv_z(1:elec_num))**2 ) / sum( psi_grad_psi_inv_z(1:elec_num)**2 )
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!if (norm_Err > 1.d-6) then
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! print *, 'probleme dans PROVIDER [ psi_grad_psi_inv_xyz ]: norm_Err = ', norm_Err
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!print *, irp_here
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!stop
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!endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, psi_lapl_psi_inv, (elec_num_8) ]
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implicit none
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BEGIN_DOC
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! (Laplacian psi) / psi
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END_DOC
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integer :: i, j
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!DIR$ VECTOR ALIGNED
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!DIR$ LOOP COUNT (100)
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do j=1,elec_num
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psi_lapl_psi_inv(j) = psi_lapl(j)*psi_value_inv
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enddo
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END_PROVIDER
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