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https://github.com/QuantumPackage/qp2.git
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Fixed type error in localization
This commit is contained in:
parent
5da97f2fbb
commit
50057251a7
@ -110,7 +110,7 @@ let run slave ?prefix exe ezfio_file =
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let task_thread =
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let thread =
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Thread.create ( fun () ->
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TaskServer.run port_number )
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TaskServer.run ~port:port_number )
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in
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thread ();
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in
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@ -79,6 +79,6 @@ subroutine run
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call ezfio_set_cis_energy(CI_energy)
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psi_coef = ci_eigenvectors
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SOFT_TOUCH psi_coef
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call save_wavefunction_truncated(thresh_save_wf)
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call save_wavefunction_truncated(save_threshold)
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end
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@ -136,9 +136,8 @@ doc: If |true|, discard any Slater determinants with an interaction smaller than
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interface: ezfio,provider,ocaml
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default: False
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[thresh_save_wf]
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[save_threshold]
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type: Threshold
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doc: Thresholds to save wave function
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doc: Cut-off to apply to the CI coefficients when the wave function is stored
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interface: ezfio,provider,ocaml
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default: 1.e-15
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default: 1.e-14
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File diff suppressed because it is too large
Load Diff
@ -4,10 +4,10 @@
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! Gradient:
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! qp_edit :
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! qp_edit :
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! | localization_method | method for the localization |
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! Input:
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! Input:
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! | tmp_n | integer | Number of parameters in the MO subspace |
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! | tmp_list_size | integer | Number of MOs in the mo_class we want to localize |
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! | tmp_list(tmp_list_size) | integer | MOs in the mo_class |
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@ -20,7 +20,7 @@
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subroutine gradient_localization(tmp_n, tmp_list_size, tmp_list, v_grad, max_elem, norm_grad)
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include 'pi.h'
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implicit none
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@ -28,7 +28,7 @@ subroutine gradient_localization(tmp_n, tmp_list_size, tmp_list, v_grad, max_ele
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BEGIN_DOC
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! Compute the gradient of the chosen localization method
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END_DOC
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integer, intent(in) :: tmp_n, tmp_list_size, tmp_list(tmp_list_size)
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double precision, intent(out) :: v_grad(tmp_n), max_elem, norm_grad
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@ -90,7 +90,7 @@ end
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subroutine criterion_localization(tmp_list_size, tmp_list,criterion)
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include 'pi.h'
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implicit none
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BEGIN_DOC
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@ -146,7 +146,7 @@ end
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subroutine theta_localization(tmp_list, tmp_list_size, tmp_m_x, max_elem)
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include 'pi.h'
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implicit none
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@ -154,7 +154,7 @@ subroutine theta_localization(tmp_list, tmp_list_size, tmp_m_x, max_elem)
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BEGIN_DOC
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! Compute the rotation angles between the MOs for the chosen localization method
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END_DOC
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integer, intent(in) :: tmp_list_size, tmp_list(tmp_list_size)
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double precision, intent(out) :: tmp_m_x(tmp_list_size,tmp_list_size), max_elem
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@ -170,7 +170,7 @@ subroutine theta_localization(tmp_list, tmp_list_size, tmp_m_x, max_elem)
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end
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! Gradient
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! Input:
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! Input:
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! | tmp_n | integer | Number of parameters in the MO subspace |
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! | tmp_list_size | integer | Number of MOs in the mo_class we want to localize |
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! | tmp_list(tmp_list_size) | integer | MOs in the mo_class |
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@ -188,13 +188,13 @@ end
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subroutine gradient_FB(tmp_n, tmp_list_size, tmp_list, v_grad, max_elem, norm_grad)
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implicit none
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BEGIN_DOC
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! Compute the gradient for the Foster-Boys localization
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END_DOC
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integer, intent(in) :: tmp_n, tmp_list_size, tmp_list(tmp_list_size)
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double precision, intent(out) :: v_grad(tmp_n), max_elem, norm_grad
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double precision, allocatable :: m_grad(:,:)
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@ -220,11 +220,11 @@ subroutine gradient_FB(tmp_n, tmp_list_size, tmp_list, v_grad, max_elem, norm_gr
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+4d0 * mo_dipole_z(i,j) * (mo_dipole_z(i,i) - mo_dipole_z(j,j))
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enddo
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enddo
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! 2D -> 1D
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do tmp_k = 1, tmp_n
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call vec_to_mat_index(tmp_k,tmp_i,tmp_j)
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v_grad(tmp_k) = m_grad(tmp_i,tmp_j)
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v_grad(tmp_k) = m_grad(tmp_i,tmp_j)
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enddo
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! Maximum element in the gradient
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@ -233,8 +233,8 @@ subroutine gradient_FB(tmp_n, tmp_list_size, tmp_list, v_grad, max_elem, norm_gr
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if (ABS(v_grad(tmp_k)) > max_elem) then
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max_elem = ABS(v_grad(tmp_k))
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endif
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enddo
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enddo
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! Norm of the gradient
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norm_grad = 0d0
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do tmp_k = 1, tmp_n
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@ -243,7 +243,7 @@ subroutine gradient_FB(tmp_n, tmp_list_size, tmp_list, v_grad, max_elem, norm_gr
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norm_grad = dsqrt(norm_grad)
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print*, 'Maximal element in the gradient:', max_elem
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print*, 'Norm of the gradient:', norm_grad
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print*, 'Norm of the gradient:', norm_grad
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! Deallocation
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deallocate(m_grad)
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@ -261,7 +261,7 @@ end subroutine
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! Gradient (OMP)
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subroutine gradient_FB_omp(tmp_n, tmp_list_size, tmp_list, v_grad, max_elem, norm_grad)
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use omp_lib
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implicit none
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@ -269,7 +269,7 @@ subroutine gradient_FB_omp(tmp_n, tmp_list_size, tmp_list, v_grad, max_elem, nor
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BEGIN_DOC
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! Compute the gradient for the Foster-Boys localization
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END_DOC
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integer, intent(in) :: tmp_n, tmp_list_size, tmp_list(tmp_list_size)
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double precision, intent(out) :: v_grad(tmp_n), max_elem, norm_grad
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double precision, allocatable :: m_grad(:,:)
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@ -310,8 +310,8 @@ subroutine gradient_FB_omp(tmp_n, tmp_list_size, tmp_list, v_grad, max_elem, nor
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!$OMP DO
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do tmp_k = 1, tmp_n
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call vec_to_mat_index(tmp_k,tmp_i,tmp_j)
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v_grad(tmp_k) = m_grad(tmp_i,tmp_j)
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enddo
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v_grad(tmp_k) = m_grad(tmp_i,tmp_j)
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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@ -324,7 +324,7 @@ subroutine gradient_FB_omp(tmp_n, tmp_list_size, tmp_list, v_grad, max_elem, nor
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if (ABS(v_grad(tmp_k)) > max_elem) then
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max_elem = ABS(v_grad(tmp_k))
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endif
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enddo
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enddo
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! Norm of the gradient
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norm_grad = 0d0
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@ -334,7 +334,7 @@ subroutine gradient_FB_omp(tmp_n, tmp_list_size, tmp_list, v_grad, max_elem, nor
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norm_grad = dsqrt(norm_grad)
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print*, 'Maximal element in the gradient:', max_elem
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print*, 'Norm of the gradient:', norm_grad
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print*, 'Norm of the gradient:', norm_grad
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! Deallocation
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deallocate(m_grad)
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@ -349,7 +349,7 @@ subroutine gradient_FB_omp(tmp_n, tmp_list_size, tmp_list, v_grad, max_elem, nor
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end subroutine
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! Hessian
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! Hessian
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! Output:
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! | H(tmp_n,tmp_n) | double precision | Gradient in the subspace |
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@ -367,7 +367,7 @@ end subroutine
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subroutine hessian_FB(tmp_n, tmp_list_size, tmp_list, H)
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implicit none
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BEGIN_DOC
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! Compute the diagonal hessian for the Foster-Boys localization
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END_DOC
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@ -377,7 +377,7 @@ subroutine hessian_FB(tmp_n, tmp_list_size, tmp_list, H)
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double precision, allocatable :: beta(:,:)
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integer :: i,j,tmp_k,tmp_i, tmp_j
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double precision :: max_elem, t1,t2,t3
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print*,''
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print*,'---hessian_FB---'
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print*,''
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@ -387,7 +387,7 @@ subroutine hessian_FB(tmp_n, tmp_list_size, tmp_list, H)
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! Allocation
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allocate(beta(tmp_list_size,tmp_list_size))
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! Calculation
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do tmp_j = 1, tmp_list_size
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j = tmp_list(tmp_j)
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@ -405,7 +405,7 @@ subroutine hessian_FB(tmp_n, tmp_list_size, tmp_list, H)
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call vec_to_mat_index(tmp_k,tmp_i,tmp_j)
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H(tmp_k,tmp_k) = 4d0 * beta(tmp_i, tmp_j)
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enddo
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! Min elem
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max_elem = 0d0
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do tmp_k = 1, tmp_n
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@ -423,7 +423,7 @@ subroutine hessian_FB(tmp_n, tmp_list_size, tmp_list, H)
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endif
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enddo
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print*, 'Max elem H:', max_elem
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! Near 0
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max_elem = 1d10
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do tmp_k = 1, tmp_n
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@ -435,7 +435,7 @@ subroutine hessian_FB(tmp_n, tmp_list_size, tmp_list, H)
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! Deallocation
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deallocate(beta)
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call wall_time(t2)
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t3 = t2 - t1
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print*,'Time in hessian_FB:', t3
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@ -461,7 +461,7 @@ subroutine hessian_FB_omp(tmp_n, tmp_list_size, tmp_list, H)
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double precision, allocatable :: beta(:,:)
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integer :: i,j,tmp_k,tmp_i,tmp_j
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double precision :: max_elem, t1,t2,t3
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print*,''
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print*,'---hessian_FB_omp---'
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print*,''
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@ -479,7 +479,7 @@ subroutine hessian_FB_omp(tmp_n, tmp_list_size, tmp_list, H)
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!$OMP SHARED(tmp_n,tmp_list_size,beta,H,mo_dipole_x,mo_dipole_y,mo_dipole_z,tmp_list) &
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!$OMP DEFAULT(NONE)
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! Calculation
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!$OMP DO
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do tmp_j = 1, tmp_list_size
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@ -497,11 +497,11 @@ subroutine hessian_FB_omp(tmp_n, tmp_list_size, tmp_list, H)
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!$OMP DO
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do j = 1, tmp_n
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do i = 1, tmp_n
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H(i,j) = 0d0
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H(i,j) = 0d0
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enddo
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enddo
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!$OMP END DO
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! Diagonalm of the hessian
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!$OMP DO
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do tmp_k = 1, tmp_n
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@ -509,7 +509,7 @@ subroutine hessian_FB_omp(tmp_n, tmp_list_size, tmp_list, H)
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H(tmp_k,tmp_k) = 4d0 * beta(tmp_i, tmp_j)
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call omp_set_max_active_levels(4)
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@ -531,7 +531,7 @@ subroutine hessian_FB_omp(tmp_n, tmp_list_size, tmp_list, H)
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endif
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enddo
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print*, 'Max elem H:', max_elem
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! Near 0
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max_elem = 1d10
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do tmp_k = 1, tmp_n
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@ -543,7 +543,7 @@ subroutine hessian_FB_omp(tmp_n, tmp_list_size, tmp_list, H)
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! Deallocation
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deallocate(beta)
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call wall_time(t2)
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t3 = t2 - t1
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print*,'Time in hessian_FB_omp:', t3
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@ -567,12 +567,12 @@ subroutine grad_pipek(tmp_n, tmp_list_size, tmp_list, v_grad, max_elem, norm_gra
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integer, intent(in) :: tmp_n, tmp_list_size, tmp_list(tmp_list_size)
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double precision, intent(out) :: v_grad(tmp_n), max_elem, norm_grad
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double precision, allocatable :: m_grad(:,:), tmp_int(:,:)
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integer :: i,j,k,tmp_i,tmp_j,tmp_k, a, b, mu ,rho
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integer :: i,j,k,tmp_i,tmp_j,tmp_k, a, b, mu ,rho
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! Allocation
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allocate(m_grad(tmp_list_size, tmp_list_size), tmp_int(tmp_list_size, tmp_list_size))
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! Initialization
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! Initialization
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m_grad = 0d0
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do a = 1, nucl_num ! loop over the nuclei
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@ -580,12 +580,12 @@ subroutine grad_pipek(tmp_n, tmp_list_size, tmp_list, v_grad, max_elem, norm_gra
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! Loop over the MOs of the a given mo_class to compute <i|P_a|j>
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do tmp_j = 1, tmp_list_size
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j = tmp_list(tmp_j)
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j = tmp_list(tmp_j)
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do tmp_i = 1, tmp_list_size
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i = tmp_list(tmp_i)
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do rho = 1, ao_num ! loop over all the AOs
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do b = 1, nucl_n_aos(a) ! loop over the number of AOs which belongs to the nuclei a
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mu = nucl_aos(a,b) ! AO centered on atom a
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mu = nucl_aos(a,b) ! AO centered on atom a
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tmp_int(tmp_i,tmp_j) = tmp_int(tmp_i,tmp_j) + 0.5d0 * (mo_coef(rho,i) * ao_overlap(rho,mu) * mo_coef(mu,j) &
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+ mo_coef(mu,i) * ao_overlap(mu,rho) * mo_coef(rho,j))
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@ -609,7 +609,7 @@ subroutine grad_pipek(tmp_n, tmp_list_size, tmp_list, v_grad, max_elem, norm_gra
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! 2D -> 1D
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do tmp_k = 1, tmp_n
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call vec_to_mat_index(tmp_k,tmp_i,tmp_j)
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v_grad(tmp_k) = m_grad(tmp_i,tmp_j)
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v_grad(tmp_k) = m_grad(tmp_i,tmp_j)
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enddo
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! Maximum element in the gradient
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@ -654,7 +654,7 @@ end subroutine grad_pipek
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! $\sum_{\mu \in A}$ -> sum over the AOs which belongs to atom A
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! $c^t$ -> expansion coefficient of orbital |t>
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! Input:
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! Input:
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! | tmp_n | integer | Number of parameters in the MO subspace |
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! | tmp_list_size | integer | Number of MOs in the mo_class we want to localize |
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! | tmp_list(tmp_list_size) | integer | MOs in the mo_class |
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@ -689,7 +689,7 @@ subroutine gradient_PM(tmp_n, tmp_list_size, tmp_list, v_grad, max_elem, norm_gr
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BEGIN_DOC
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! Compute gradient for the Pipek-Mezey localization
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END_DOC
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integer, intent(in) :: tmp_n, tmp_list_size, tmp_list(tmp_list_size)
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double precision, intent(out) :: v_grad(tmp_n), max_elem, norm_grad
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double precision, allocatable :: m_grad(:,:), tmp_int(:,:), CS(:,:), tmp_mo_coef(:,:), tmp_mo_coef2(:,:),tmp_accu(:,:),tmp_CS(:,:)
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@ -713,12 +713,12 @@ subroutine gradient_PM(tmp_n, tmp_list_size, tmp_list, v_grad, max_elem, norm_gr
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do j = 1, ao_num
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tmp_mo_coef(j,tmp_i) = mo_coef(j,i)
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enddo
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enddo
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call dgemm('T','N',tmp_list_size,ao_num,ao_num,1d0,tmp_mo_coef,size(tmp_mo_coef,1),ao_overlap,size(ao_overlap,1),0d0,CS,size(CS,1))
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m_grad = 0d0
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do a = 1, nucl_num ! loop over the nuclei
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@ -748,7 +748,7 @@ subroutine gradient_PM(tmp_n, tmp_list_size, tmp_list, v_grad, max_elem, norm_gr
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enddo
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enddo
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do b = 1, nucl_n_aos(a)
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mu = nucl_aos(a,b)
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do tmp_i = 1, tmp_list_size
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@ -756,14 +756,14 @@ subroutine gradient_PM(tmp_n, tmp_list_size, tmp_list, v_grad, max_elem, norm_gr
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tmp_CS(tmp_i,b) = CS(tmp_i,mu)
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enddo
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enddo
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enddo
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call dgemm('N','N',tmp_list_size,tmp_list_size,nucl_n_aos(a),1d0,tmp_CS,size(tmp_CS,1),tmp_mo_coef2,size(tmp_mo_coef2,1),0d0,tmp_accu,size(tmp_accu,1))
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do tmp_j = 1, tmp_list_size
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do tmp_i = 1, tmp_list_size
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tmp_int(tmp_i,tmp_j) = 0.5d0 * (tmp_accu(tmp_i,tmp_j) + tmp_accu(tmp_j,tmp_i))
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tmp_int(tmp_i,tmp_j) = 0.5d0 * (tmp_accu(tmp_i,tmp_j) + tmp_accu(tmp_j,tmp_i))
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enddo
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enddo
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@ -783,7 +783,7 @@ subroutine gradient_PM(tmp_n, tmp_list_size, tmp_list, v_grad, max_elem, norm_gr
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! 2D -> 1D
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do tmp_k = 1, tmp_n
|
||||
call vec_to_mat_index(tmp_k,tmp_i,tmp_j)
|
||||
v_grad(tmp_k) = m_grad(tmp_i,tmp_j)
|
||||
v_grad(tmp_k) = m_grad(tmp_i,tmp_j)
|
||||
enddo
|
||||
|
||||
! Maximum element in the gradient
|
||||
@ -792,7 +792,7 @@ subroutine gradient_PM(tmp_n, tmp_list_size, tmp_list, v_grad, max_elem, norm_gr
|
||||
if (ABS(v_grad(tmp_k)) > max_elem) then
|
||||
max_elem = ABS(v_grad(tmp_k))
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Norm of the gradient
|
||||
norm_grad = 0d0
|
||||
@ -832,7 +832,7 @@ subroutine hess_pipek(tmp_n, tmp_list_size, tmp_list, H)
|
||||
double precision, allocatable :: beta(:,:),tmp_int(:,:)
|
||||
integer :: i,j,tmp_k,tmp_i, tmp_j, a,b,rho,mu
|
||||
double precision :: max_elem
|
||||
|
||||
|
||||
! Allocation
|
||||
allocate(beta(tmp_list_size,tmp_list_size),tmp_int(tmp_list_size,tmp_list_size))
|
||||
|
||||
@ -853,7 +853,7 @@ subroutine hess_pipek(tmp_n, tmp_list_size, tmp_list, H)
|
||||
+ mo_coef(mu,i) * ao_overlap(mu,rho) * mo_coef(rho,j))
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
@ -865,7 +865,7 @@ subroutine hess_pipek(tmp_n, tmp_list_size, tmp_list, H)
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
enddo
|
||||
|
||||
H = 0d0
|
||||
@ -873,7 +873,7 @@ subroutine hess_pipek(tmp_n, tmp_list_size, tmp_list, H)
|
||||
call vec_to_mat_index(tmp_k,tmp_i,tmp_j)
|
||||
H(tmp_k,tmp_k) = 4d0 * beta(tmp_i, tmp_j)
|
||||
enddo
|
||||
|
||||
|
||||
! max_elem = 0d0
|
||||
! do tmp_k = 1, tmp_n
|
||||
! if (H(tmp_k,tmp_k) < max_elem) then
|
||||
@ -889,7 +889,7 @@ subroutine hess_pipek(tmp_n, tmp_list_size, tmp_list, H)
|
||||
! endif
|
||||
! enddo
|
||||
! print*, 'Max elem H:', max_elem
|
||||
!
|
||||
!
|
||||
! max_elem = 1d10
|
||||
! do tmp_k = 1, tmp_n
|
||||
! if (ABS(H(tmp_k,tmp_k)) < ABS(max_elem)) then
|
||||
@ -925,7 +925,7 @@ end
|
||||
subroutine hessian_PM(tmp_n, tmp_list_size, tmp_list, H)
|
||||
|
||||
implicit none
|
||||
|
||||
|
||||
BEGIN_DOC
|
||||
! Compute diagonal hessian for the Pipek-Mezey localization
|
||||
END_DOC
|
||||
@ -935,7 +935,7 @@ subroutine hessian_PM(tmp_n, tmp_list_size, tmp_list, H)
|
||||
double precision, allocatable :: beta(:,:),tmp_int(:,:),CS(:,:),tmp_mo_coef(:,:),tmp_mo_coef2(:,:),tmp_accu(:,:),tmp_CS(:,:)
|
||||
integer :: i,j,tmp_k,tmp_i, tmp_j, a,b,rho,mu
|
||||
double precision :: max_elem, t1,t2,t3
|
||||
|
||||
|
||||
print*,''
|
||||
print*,'---hessian_PM---'
|
||||
print*,''
|
||||
@ -953,12 +953,12 @@ subroutine hessian_PM(tmp_n, tmp_list_size, tmp_list, H)
|
||||
do j = 1, ao_num
|
||||
|
||||
tmp_mo_coef(j,tmp_i) = mo_coef(j,i)
|
||||
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call dgemm('T','N',tmp_list_size,ao_num,ao_num,1d0,tmp_mo_coef,size(tmp_mo_coef,1),ao_overlap,size(ao_overlap,1),0d0,CS,size(CS,1))
|
||||
|
||||
|
||||
do a = 1, nucl_num ! loop over the nuclei
|
||||
tmp_int = 0d0
|
||||
|
||||
@ -975,7 +975,7 @@ subroutine hessian_PM(tmp_n, tmp_list_size, tmp_list, H)
|
||||
! enddo
|
||||
! enddo
|
||||
!enddo
|
||||
|
||||
|
||||
allocate(tmp_mo_coef2(nucl_n_aos(a),tmp_list_size),tmp_CS(tmp_list_size,nucl_n_aos(a)))
|
||||
|
||||
do tmp_i = 1, tmp_list_size
|
||||
@ -986,7 +986,7 @@ subroutine hessian_PM(tmp_n, tmp_list_size, tmp_list, H)
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
do b = 1, nucl_n_aos(a)
|
||||
mu = nucl_aos(a,b)
|
||||
do tmp_i = 1, tmp_list_size
|
||||
@ -994,14 +994,14 @@ subroutine hessian_PM(tmp_n, tmp_list_size, tmp_list, H)
|
||||
tmp_CS(tmp_i,b) = CS(tmp_i,mu)
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call dgemm('N','N',tmp_list_size,tmp_list_size,nucl_n_aos(a),1d0,tmp_CS,size(tmp_CS,1),tmp_mo_coef2,size(tmp_mo_coef2,1),0d0,tmp_accu,size(tmp_accu,1))
|
||||
|
||||
|
||||
do tmp_j = 1, tmp_list_size
|
||||
do tmp_i = 1, tmp_list_size
|
||||
|
||||
tmp_int(tmp_i,tmp_j) = 0.5d0 * (tmp_accu(tmp_i,tmp_j) + tmp_accu(tmp_j,tmp_i))
|
||||
tmp_int(tmp_i,tmp_j) = 0.5d0 * (tmp_accu(tmp_i,tmp_j) + tmp_accu(tmp_j,tmp_i))
|
||||
|
||||
enddo
|
||||
enddo
|
||||
@ -1016,7 +1016,7 @@ subroutine hessian_PM(tmp_n, tmp_list_size, tmp_list, H)
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
enddo
|
||||
|
||||
H = 0d0
|
||||
@ -1024,7 +1024,7 @@ subroutine hessian_PM(tmp_n, tmp_list_size, tmp_list, H)
|
||||
call vec_to_mat_index(tmp_k,tmp_i,tmp_j)
|
||||
H(tmp_k,tmp_k) = 4d0 * beta(tmp_i, tmp_j)
|
||||
enddo
|
||||
|
||||
|
||||
max_elem = 0d0
|
||||
do tmp_k = 1, tmp_n
|
||||
if (H(tmp_k,tmp_k) < max_elem) then
|
||||
@ -1040,7 +1040,7 @@ subroutine hessian_PM(tmp_n, tmp_list_size, tmp_list, H)
|
||||
endif
|
||||
enddo
|
||||
print*, 'Max elem H:', max_elem
|
||||
|
||||
|
||||
max_elem = 1d10
|
||||
do tmp_k = 1, tmp_n
|
||||
if (ABS(H(tmp_k,tmp_k)) < ABS(max_elem)) then
|
||||
@ -1067,18 +1067,18 @@ end
|
||||
subroutine compute_crit_pipek(criterion)
|
||||
|
||||
implicit none
|
||||
|
||||
|
||||
BEGIN_DOC
|
||||
! Compute the Pipek-Mezey localization criterion
|
||||
END_DOC
|
||||
|
||||
double precision, intent(out) :: criterion
|
||||
double precision, allocatable :: tmp_int(:,:)
|
||||
integer :: i,j,k,tmp_i,tmp_j,tmp_k, a, b, mu ,rho
|
||||
integer :: i,j,k,tmp_i,tmp_j,tmp_k, a, b, mu ,rho
|
||||
|
||||
! Allocation
|
||||
allocate(tmp_int(mo_num, mo_num))
|
||||
|
||||
|
||||
criterion = 0d0
|
||||
|
||||
do a = 1, nucl_num ! loop over the nuclei
|
||||
@ -1093,16 +1093,16 @@ subroutine compute_crit_pipek(criterion)
|
||||
+ mo_coef(mu,i) * ao_overlap(mu,rho) * mo_coef(rho,i))
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do i = 1, mo_num
|
||||
do i = 1, mo_num
|
||||
criterion = criterion + tmp_int(i,i)**2
|
||||
enddo
|
||||
|
||||
enddo
|
||||
|
||||
criterion = - criterion
|
||||
|
||||
criterion = - criterion
|
||||
|
||||
deallocate(tmp_int)
|
||||
|
||||
@ -1114,7 +1114,7 @@ end
|
||||
! \begin{align*}
|
||||
! \mathcal{P} = \sum_{i=1}^n \sum_{A=1}^N \left[ <i|P_A|i> \right]^2
|
||||
! \end{align*}
|
||||
! with
|
||||
! with
|
||||
! \begin{align*}
|
||||
! <s|P_A|t> = \frac{1}{2} \sum_{\rho} \sum_{\mu \in A} \left[ c_{\rho}^{s*} S_{\rho \nu} c_{\mu}^{t} +c_{\mu}^{s*} S_{\mu \rho} c_{\rho}^t \right]
|
||||
! \end{align*}
|
||||
@ -1123,7 +1123,7 @@ end
|
||||
subroutine criterion_PM(tmp_list_size,tmp_list,criterion)
|
||||
|
||||
implicit none
|
||||
|
||||
|
||||
BEGIN_DOC
|
||||
! Compute the Pipek-Mezey localization criterion
|
||||
END_DOC
|
||||
@ -1132,18 +1132,18 @@ subroutine criterion_PM(tmp_list_size,tmp_list,criterion)
|
||||
double precision, intent(out) :: criterion
|
||||
double precision, allocatable :: tmp_int(:,:),CS(:,:)
|
||||
integer :: i,j,k,tmp_i,tmp_j,tmp_k, a, b, mu ,rho
|
||||
|
||||
|
||||
print*,''
|
||||
print*,'---criterion_PM---'
|
||||
|
||||
|
||||
! Allocation
|
||||
allocate(tmp_int(tmp_list_size, tmp_list_size),CS(mo_num,ao_num))
|
||||
|
||||
|
||||
! Initialization
|
||||
criterion = 0d0
|
||||
|
||||
call dgemm('T','N',mo_num,ao_num,ao_num,1d0,mo_coef,size(mo_coef,1),ao_overlap,size(ao_overlap,1),0d0,CS,size(CS,1))
|
||||
|
||||
|
||||
do a = 1, nucl_num ! loop over the nuclei
|
||||
tmp_int = 0d0
|
||||
|
||||
@ -1151,7 +1151,7 @@ subroutine criterion_PM(tmp_list_size,tmp_list,criterion)
|
||||
i = tmp_list(tmp_i)
|
||||
do b = 1, nucl_n_aos(a) ! loop over the number of AOs which belongs to the nuclei a
|
||||
mu = nucl_aos(a,b)
|
||||
|
||||
|
||||
tmp_int(tmp_i,tmp_i) = tmp_int(tmp_i,tmp_i) + 0.5d0 * (CS(i,mu) * mo_coef(mu,i) + mo_coef(mu,i) * CS(i,mu))
|
||||
|
||||
! (mo_coef(rho,i) * ao_overlap(rho,mu) * mo_coef(mu,j) &
|
||||
@ -1165,8 +1165,8 @@ subroutine criterion_PM(tmp_list_size,tmp_list,criterion)
|
||||
enddo
|
||||
|
||||
enddo
|
||||
|
||||
criterion = - criterion
|
||||
|
||||
criterion = - criterion
|
||||
|
||||
deallocate(tmp_int,CS)
|
||||
|
||||
@ -1180,11 +1180,11 @@ end
|
||||
subroutine criterion_PM_v3(tmp_list_size,tmp_list,criterion)
|
||||
|
||||
implicit none
|
||||
|
||||
|
||||
BEGIN_DOC
|
||||
! Compute the Pipek-Mezey localization criterion
|
||||
END_DOC
|
||||
|
||||
|
||||
integer, intent(in) :: tmp_list_size, tmp_list(tmp_list_size)
|
||||
double precision, intent(out) :: criterion
|
||||
double precision, allocatable :: tmp_int(:,:), CS(:,:), tmp_mo_coef(:,:), tmp_mo_coef2(:,:),tmp_accu(:,:),tmp_CS(:,:)
|
||||
@ -1193,7 +1193,7 @@ subroutine criterion_PM_v3(tmp_list_size,tmp_list,criterion)
|
||||
|
||||
print*,''
|
||||
print*,'---criterion_PM_v3---'
|
||||
|
||||
|
||||
call wall_time(t1)
|
||||
|
||||
! Allocation
|
||||
@ -1208,16 +1208,16 @@ subroutine criterion_PM_v3(tmp_list_size,tmp_list,criterion)
|
||||
do j = 1, ao_num
|
||||
|
||||
tmp_mo_coef(j,tmp_i) = mo_coef(j,i)
|
||||
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! ao_overlap(ao_num,ao_num)
|
||||
! mo_coef(ao_num,mo_num)
|
||||
call dgemm('T','N',tmp_list_size,ao_num,ao_num,1d0,tmp_mo_coef,size(tmp_mo_coef,1),ao_overlap,size(ao_overlap,1),0d0,CS,size(CS,1))
|
||||
|
||||
|
||||
do a = 1, nucl_num ! loop over the nuclei
|
||||
|
||||
|
||||
do j = 1, tmp_list_size
|
||||
do i = 1, tmp_list_size
|
||||
tmp_int(i,j) = 0d0
|
||||
@ -1239,7 +1239,7 @@ subroutine criterion_PM_v3(tmp_list_size,tmp_list,criterion)
|
||||
!enddo
|
||||
|
||||
allocate(tmp_mo_coef2(nucl_n_aos(a),tmp_list_size),tmp_CS(tmp_list_size,nucl_n_aos(a)))
|
||||
|
||||
|
||||
do tmp_i = 1, tmp_list_size
|
||||
do b = 1, nucl_n_aos(a)
|
||||
mu = nucl_aos(a,b)
|
||||
@ -1248,7 +1248,7 @@ subroutine criterion_PM_v3(tmp_list_size,tmp_list,criterion)
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
do b = 1, nucl_n_aos(a)
|
||||
mu = nucl_aos(a,b)
|
||||
do tmp_i = 1, tmp_list_size
|
||||
@ -1256,15 +1256,15 @@ subroutine criterion_PM_v3(tmp_list_size,tmp_list,criterion)
|
||||
tmp_CS(tmp_i,b) = CS(tmp_i,mu)
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call dgemm('N','N',tmp_list_size,tmp_list_size,nucl_n_aos(a),1d0,tmp_CS,size(tmp_CS,1),tmp_mo_coef2,size(tmp_mo_coef2,1),0d0,tmp_accu,size(tmp_accu,1))
|
||||
|
||||
|
||||
! Integrals
|
||||
do tmp_j = 1, tmp_list_size
|
||||
do tmp_i = 1, tmp_list_size
|
||||
|
||||
tmp_int(tmp_i,tmp_j) = 0.5d0 * (tmp_accu(tmp_i,tmp_j) + tmp_accu(tmp_j,tmp_i))
|
||||
tmp_int(tmp_i,tmp_j) = 0.5d0 * (tmp_accu(tmp_i,tmp_j) + tmp_accu(tmp_j,tmp_i))
|
||||
|
||||
enddo
|
||||
enddo
|
||||
@ -1278,7 +1278,7 @@ subroutine criterion_PM_v3(tmp_list_size,tmp_list,criterion)
|
||||
|
||||
enddo
|
||||
|
||||
criterion = - criterion
|
||||
criterion = - criterion
|
||||
|
||||
deallocate(tmp_int,CS,tmp_accu,tmp_mo_coef)
|
||||
|
||||
@ -1477,14 +1477,14 @@ subroutine theta_FB(l, n, m_x, max_elem)
|
||||
!print*,idx_i,idx_j,max_elem
|
||||
|
||||
max_elem = dabs(max_elem)
|
||||
|
||||
|
||||
deallocate(cos4theta, sin4theta)
|
||||
deallocate(A,B,beta,gamma)
|
||||
|
||||
|
||||
end
|
||||
|
||||
subroutine theta_PM(l, n, m_x, max_elem)
|
||||
|
||||
|
||||
include 'pi.h'
|
||||
|
||||
BEGIN_DOC
|
||||
@ -1507,18 +1507,18 @@ subroutine theta_PM(l, n, m_x, max_elem)
|
||||
|
||||
! Loop over the MOs of the a given mo_class to compute <i|P_a|j>
|
||||
do tmp_j = 1, n
|
||||
j = l(tmp_j)
|
||||
j = l(tmp_j)
|
||||
do tmp_i = 1, n
|
||||
i = l(tmp_i)
|
||||
do rho = 1, ao_num ! loop over all the AOs
|
||||
do b = 1, nucl_n_aos(a) ! loop over the number of AOs which belongs to the nuclei a
|
||||
mu = nucl_aos(a,b) ! AO centered on atom a
|
||||
mu = nucl_aos(a,b) ! AO centered on atom a
|
||||
|
||||
Pa(tmp_i,tmp_j) = Pa(tmp_i,tmp_j) + 0.5d0 * (mo_coef(rho,i) * ao_overlap(rho,mu) * mo_coef(mu,j) &
|
||||
+ mo_coef(mu,i) * ao_overlap(mu,rho) * mo_coef(rho,j))
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
@ -1528,7 +1528,7 @@ subroutine theta_PM(l, n, m_x, max_elem)
|
||||
Aij(i,j) = Aij(i,j) + Pa(i,j)**2 - 0.25d0 * (Pa(i,i) - Pa(j,j))**2
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
! B
|
||||
do j = 1, n
|
||||
do i = 1, n
|
||||
@ -1581,7 +1581,7 @@ end
|
||||
|
||||
! Spatial extent
|
||||
|
||||
! The spatial extent of an orbital $i$ is computed as
|
||||
! The spatial extent of an orbital $i$ is computed as
|
||||
! \begin{align*}
|
||||
! \sum_{\lambda=x,y,z}\sqrt{<i|\lambda^2|i> - <i|\lambda|i>^2}
|
||||
! \end{align*}
|
||||
@ -1596,14 +1596,14 @@ subroutine compute_spatial_extent(spatial_extent)
|
||||
BEGIN_DOC
|
||||
! Compute the spatial extent of the MOs
|
||||
END_DOC
|
||||
|
||||
|
||||
double precision, intent(out) :: spatial_extent(mo_num)
|
||||
double precision :: average_core, average_act, average_inact, average_virt
|
||||
double precision :: std_var_core, std_var_act, std_var_inact, std_var_virt
|
||||
integer :: i,j,k,l
|
||||
|
||||
spatial_extent = 0d0
|
||||
|
||||
|
||||
do i = 1, mo_num
|
||||
spatial_extent(i) = mo_spread_x(i,i) - mo_dipole_x(i,i)**2
|
||||
enddo
|
||||
@ -1631,7 +1631,7 @@ subroutine compute_spatial_extent(spatial_extent)
|
||||
call compute_average_sp_ext(spatial_extent, list_act, dim_list_act_orb, average_act)
|
||||
call compute_std_var_sp_ext(spatial_extent, list_act, dim_list_act_orb, average_act, std_var_act)
|
||||
endif
|
||||
|
||||
|
||||
average_inact = 0d0
|
||||
std_var_inact = 0d0
|
||||
if (dim_list_inact_orb >= 2) then
|
||||
@ -1661,12 +1661,12 @@ subroutine compute_spatial_extent(spatial_extent)
|
||||
print*, 'virt:', dim_list_virt_orb
|
||||
print*, 'mo_num:', mo_num
|
||||
print*,''
|
||||
|
||||
|
||||
print*,'-- Core MOs --'
|
||||
print*,'Average:', average_core
|
||||
print*,'Std var:', std_var_core
|
||||
print*,''
|
||||
|
||||
|
||||
print*,'-- Active MOs --'
|
||||
print*,'Average:', average_act
|
||||
print*,'Std var:', std_var_act
|
||||
@ -1692,7 +1692,7 @@ end
|
||||
subroutine compute_average_sp_ext(spatial_extent, list, list_size, average)
|
||||
|
||||
implicit none
|
||||
|
||||
|
||||
BEGIN_DOC
|
||||
! Compute the average spatial extent of the MOs
|
||||
END_DOC
|
||||
@ -1701,7 +1701,7 @@ subroutine compute_average_sp_ext(spatial_extent, list, list_size, average)
|
||||
double precision, intent(in) :: spatial_extent(mo_num)
|
||||
double precision, intent(out) :: average
|
||||
integer :: i, tmp_i
|
||||
|
||||
|
||||
average = 0d0
|
||||
do tmp_i = 1, list_size
|
||||
i = list(tmp_i)
|
||||
@ -1732,7 +1732,7 @@ subroutine compute_std_var_sp_ext(spatial_extent, list, list_size, average, std_
|
||||
i = list(tmp_i)
|
||||
std_var = std_var + (spatial_extent(i) - average)**2
|
||||
enddo
|
||||
|
||||
|
||||
std_var = dsqrt(1d0/DBLE(list_size) * std_var)
|
||||
|
||||
end
|
||||
@ -1779,7 +1779,7 @@ subroutine apply_pre_rotation()
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
|
||||
|
||||
! Pre rotation for active MOs
|
||||
if (dim_list_act_orb >= 2) then
|
||||
do tmp_j = 1, dim_list_act_orb
|
||||
@ -1796,7 +1796,7 @@ subroutine apply_pre_rotation()
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
|
||||
|
||||
! Pre rotation for inactive MOs
|
||||
if (dim_list_inact_orb >= 2) then
|
||||
do tmp_j = 1, dim_list_inact_orb
|
||||
@ -1813,7 +1813,7 @@ subroutine apply_pre_rotation()
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
|
||||
|
||||
! Pre rotation for virtual MOs
|
||||
if (dim_list_virt_orb >= 2) then
|
||||
do tmp_j = 1, dim_list_virt_orb
|
||||
@ -1830,21 +1830,21 @@ subroutine apply_pre_rotation()
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
|
||||
|
||||
! Nothing for deleted ones
|
||||
|
||||
|
||||
! Compute pre rotation matrix from pre_rot
|
||||
call rotation_matrix(pre_rot,mo_num,R,mo_num,mo_num,info,enforce_step_cancellation)
|
||||
|
||||
|
||||
if (enforce_step_cancellation) then
|
||||
print*, 'Cancellation of the pre rotation, too big error in the rotation matrix'
|
||||
print*, 'Reduce the angle for the pre rotation, abort'
|
||||
call abort
|
||||
endif
|
||||
|
||||
|
||||
! New Mos (we don't car eabout the previous MOs prev_mos)
|
||||
call apply_mo_rotation(R,prev_mos)
|
||||
|
||||
|
||||
! Update the things related to mo_coef
|
||||
TOUCH mo_coef
|
||||
call save_mos
|
||||
@ -1885,19 +1885,19 @@ subroutine x_tmp_orb_loc_v2(tmp_n, tmp_list_size, tmp_list, v_grad, H,tmp_x, tmp
|
||||
! min element in the hessian
|
||||
if (lambda < 0d0) then
|
||||
lambda = -lambda + 1d-6
|
||||
endif
|
||||
|
||||
endif
|
||||
|
||||
print*, 'lambda', lambda
|
||||
|
||||
|
||||
! Good
|
||||
do tmp_k = 1, tmp_n
|
||||
if (ABS(H(tmp_k,tmp_k)) > 1d-6) then
|
||||
tmp_x(tmp_k) = - 1d0/(ABS(H(tmp_k,tmp_k))+lambda) * v_grad(tmp_k)!(-v_grad(tmp_k))
|
||||
!x(tmp_k) = - 1d0/(ABS(H(tmp_k,tmp_k))+lambda) * (-v_grad(tmp_k))
|
||||
!x(tmp_k) = - 1d0/(ABS(H(tmp_k,tmp_k))+lambda) * (-v_grad(tmp_k))
|
||||
endif
|
||||
enddo
|
||||
|
||||
! 1D tmp -> 2D tmp
|
||||
! 1D tmp -> 2D tmp
|
||||
tmp_m_x = 0d0
|
||||
do tmp_j = 1, tmp_list_size - 1
|
||||
do tmp_i = tmp_j + 1, tmp_list_size
|
||||
@ -1909,7 +1909,7 @@ subroutine x_tmp_orb_loc_v2(tmp_n, tmp_list_size, tmp_list, v_grad, H,tmp_x, tmp
|
||||
! Antisym
|
||||
do tmp_i = 1, tmp_list_size - 1
|
||||
do tmp_j = tmp_i + 1, tmp_list_size
|
||||
tmp_m_x(tmp_i,tmp_j) = - tmp_m_x(tmp_j,tmp_i)
|
||||
tmp_m_x(tmp_i,tmp_j) = - tmp_m_x(tmp_j,tmp_i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
@ -1947,16 +1947,17 @@ subroutine ao_to_mo_no_sym(A_ao,LDA_ao,A_mo,LDA_mo)
|
||||
end
|
||||
|
||||
subroutine run_sort_by_fock_energies()
|
||||
|
||||
|
||||
implicit none
|
||||
|
||||
|
||||
BEGIN_DOC
|
||||
! Saves the current MOs ordered by diagonal element of the Fock operator.
|
||||
END_DOC
|
||||
|
||||
|
||||
integer :: i,j,k,l,tmp_i,tmp_k,tmp_list_size
|
||||
integer, allocatable :: iorder(:)
|
||||
double precision, allocatable :: fock_energies_tmp(:), tmp_mo_coef(:,:), tmp_list(:)
|
||||
double precision, allocatable :: fock_energies_tmp(:), tmp_mo_coef(:,:)
|
||||
integer, allocatable :: tmp_list(:)
|
||||
|
||||
! allocate(iorder(mo_num), fock_energies_tmp(mo_num), new_mo_coef(ao_num, mo_num))
|
||||
!
|
||||
@ -2006,7 +2007,7 @@ subroutine run_sort_by_fock_energies()
|
||||
else
|
||||
tmp_list = list_virt
|
||||
endif
|
||||
print*,'MO class: ',trim(mo_class(tmp_list(1)))
|
||||
print*,'MO class: ', trim(mo_class(tmp_list(1)))
|
||||
|
||||
allocate(iorder(tmp_list_size), fock_energies_tmp(tmp_list_size), tmp_mo_coef(ao_num,tmp_list_size))
|
||||
!print*,'MOs before sorting them by f_p^p energies:'
|
||||
@ -2016,9 +2017,9 @@ subroutine run_sort_by_fock_energies()
|
||||
iorder(i) = i
|
||||
!print*, tmp_i, fock_energies_tmp(i)
|
||||
enddo
|
||||
|
||||
|
||||
call dsort(fock_energies_tmp, iorder, tmp_list_size)
|
||||
|
||||
|
||||
print*,'MOs after sorting them by f_p^p energies:'
|
||||
do i = 1, tmp_list_size
|
||||
k = iorder(i)
|
||||
@ -2042,7 +2043,7 @@ subroutine run_sort_by_fock_energies()
|
||||
print*,'HF energy:', HF_energy
|
||||
endif
|
||||
print*,''
|
||||
|
||||
|
||||
deallocate(iorder, fock_energies_tmp, tmp_list, tmp_mo_coef)
|
||||
endif
|
||||
|
||||
@ -2050,5 +2051,5 @@ subroutine run_sort_by_fock_energies()
|
||||
|
||||
touch mo_coef
|
||||
call save_mos
|
||||
|
||||
|
||||
end
|
||||
|
||||
Loading…
Reference in New Issue
Block a user