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update doc 2
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@ -137,9 +137,9 @@ subroutine trust_region_step_w_expected_e(n,H,W,e_val,v_grad,prev_criterion,rho,
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include 'pi.h'
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include 'pi.h'
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!BEGIN_DOC
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BEGIN_DOC
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! Compute the step and the expected criterion/energy after the step
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! Compute the step and the expected criterion/energy after the step
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!END_DOC
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END_DOC
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implicit none
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implicit none
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@ -210,9 +210,9 @@ subroutine trust_region_is_step_cancelled(nb_iter,prev_criterion, criterion, cri
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include 'pi.h'
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include 'pi.h'
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!BEGIN_DOC
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BEGIN_DOC
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! Compute if the step should be cancelled
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! Compute if the step should be cancelled
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!END_DOC
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END_DOC
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implicit none
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implicit none
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@ -25,9 +25,9 @@ subroutine apply_mo_rotation(R,prev_mos)
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include 'pi.h'
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include 'pi.h'
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!BEGIN_DOC
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BEGIN_DOC
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! Compute the new MOs knowing the rotation matrix
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! Compute the new MOs knowing the rotation matrix
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!END_DOC
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END_DOC
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implicit none
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implicit none
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@ -61,10 +61,10 @@ subroutine rotation_matrix(A,LDA,R,LDR,n,info,enforce_step_cancellation)
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implicit none
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implicit none
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!BEGIN_DOC
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BEGIN_DOC
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! Rotation matrix to rotate the molecular orbitals.
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! Rotation matrix to rotate the molecular orbitals.
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! If the rotation is too large the transformation is not unitary and must be cancelled.
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! If the rotation is too large the transformation is not unitary and must be cancelled.
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!END_DOC
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END_DOC
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include 'pi.h'
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include 'pi.h'
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@ -32,9 +32,9 @@
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subroutine sub_to_full_rotation_matrix(m,tmp_list,tmp_R,R)
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subroutine sub_to_full_rotation_matrix(m,tmp_list,tmp_R,R)
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!BEGIN_DOC
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BEGIN_DOC
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! Compute the full rotation matrix from a smaller one
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! Compute the full rotation matrix from a smaller one
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!END_DOC
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END_DOC
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implicit none
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implicit none
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@ -33,9 +33,9 @@ subroutine trust_region_expected_e(n,v_grad,H,x,prev_energy,e_model)
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include 'pi.h'
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include 'pi.h'
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!BEGIN_DOC
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BEGIN_DOC
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! Compute the expected criterion/energy after the application of the step x
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! Compute the expected criterion/energy after the application of the step x
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!END_DOC
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END_DOC
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implicit none
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implicit none
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@ -153,9 +153,9 @@ subroutine trust_region_optimal_lambda(n,e_val,tmp_wtg,delta,lambda)
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include 'pi.h'
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include 'pi.h'
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!BEGIN_DOC
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BEGIN_DOC
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! Research the optimal lambda to constrain the step size in the trust region
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! Research the optimal lambda to constrain the step size in the trust region
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!END_DOC
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END_DOC
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implicit none
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implicit none
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@ -508,9 +508,9 @@ function d1_norm_trust_region_omp(n,e_val,tmp_wtg,lambda,delta)
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use omp_lib
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use omp_lib
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include 'pi.h'
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include 'pi.h'
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!BEGIN_DOC
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BEGIN_DOC
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! Compute the first derivative with respect to lambda of (||x(lambda)||^2 - Delta^2)^2
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! Compute the first derivative with respect to lambda of (||x(lambda)||^2 - Delta^2)^2
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!END_DOC
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END_DOC
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implicit none
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implicit none
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@ -644,9 +644,9 @@ function d2_norm_trust_region_omp(n,e_val,tmp_wtg,lambda,delta)
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use omp_lib
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use omp_lib
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include 'pi.h'
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include 'pi.h'
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!BEGIN_DOC
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BEGIN_DOC
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! Compute the second derivative with respect to lambda of (||x(lambda)||^2 - Delta^2)^2
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! Compute the second derivative with respect to lambda of (||x(lambda)||^2 - Delta^2)^2
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!END_DOC
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END_DOC
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implicit none
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implicit none
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@ -792,9 +792,9 @@ function f_norm_trust_region_omp(n,e_val,tmp_wtg,lambda)
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include 'pi.h'
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include 'pi.h'
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!BEGIN_DOC
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BEGIN_DOC
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! Compute ||x(lambda)||^2
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! Compute ||x(lambda)||^2
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!END_DOC
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END_DOC
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implicit none
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implicit none
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@ -903,9 +903,9 @@ function d1_norm_trust_region(n,e_val,w,v_grad,lambda,delta)
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include 'pi.h'
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include 'pi.h'
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!BEGIN_DOC
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BEGIN_DOC
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! Compute the first derivative with respect to lambda of (||x(lambda)||^2 - Delta^2)^2
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! Compute the first derivative with respect to lambda of (||x(lambda)||^2 - Delta^2)^2
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!END_DOC
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END_DOC
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implicit none
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implicit none
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@ -1000,9 +1000,9 @@ function d2_norm_trust_region(n,e_val,w,v_grad,lambda,delta)
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include 'pi.h'
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include 'pi.h'
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!BEGIN_DOC
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BEGIN_DOC
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! Compute the second derivative with respect to lambda of (||x(lambda)||^2 - Delta^2)^2
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! Compute the second derivative with respect to lambda of (||x(lambda)||^2 - Delta^2)^2
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!END_DOC
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END_DOC
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implicit none
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implicit none
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@ -1102,9 +1102,9 @@ function f_norm_trust_region(n,e_val,tmp_wtg,lambda)
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include 'pi.h'
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include 'pi.h'
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!BEGIN_DOC
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BEGIN_DOC
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! Compute ||x(lambda)||^2
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! Compute ||x(lambda)||^2
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!END_DOC
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END_DOC
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implicit none
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implicit none
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@ -1184,9 +1184,9 @@ function d1_norm_inverse_trust_region_omp(n,e_val,tmp_wtg,lambda,delta)
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use omp_lib
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use omp_lib
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include 'pi.h'
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include 'pi.h'
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!BEGIN_DOC
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BEGIN_DOC
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! Compute the first derivative of (1/||x||^2 - 1/Delta^2)^2
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! Compute the first derivative of (1/||x||^2 - 1/Delta^2)^2
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!END_DOC
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END_DOC
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implicit none
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implicit none
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@ -1340,9 +1340,9 @@ function d2_norm_inverse_trust_region_omp(n,e_val,tmp_wtg,lambda,delta)
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use omp_lib
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use omp_lib
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include 'pi.h'
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include 'pi.h'
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!BEGIN_DOC
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BEGIN_DOC
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! Compute the second derivative of (1/||x||^2 - 1/Delta^2)^2
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! Compute the second derivative of (1/||x||^2 - 1/Delta^2)^2
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!END_DOC
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END_DOC
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implicit none
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implicit none
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@ -1498,9 +1498,9 @@ function d1_norm_inverse_trust_region(n,e_val,w,v_grad,lambda,delta)
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include 'pi.h'
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include 'pi.h'
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!BEGIN_DOC
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BEGIN_DOC
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! Compute the first derivative of (1/||x||^2 - 1/Delta^2)^2
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! Compute the first derivative of (1/||x||^2 - 1/Delta^2)^2
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!END_DOC
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END_DOC
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implicit none
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implicit none
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@ -1592,9 +1592,9 @@ function d2_norm_inverse_trust_region(n,e_val,w,v_grad,lambda,delta)
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include 'pi.h'
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include 'pi.h'
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!BEGIN_DOC
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BEGIN_DOC
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! Compute the second derivative of (1/||x||^2 - 1/Delta^2)^2
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! Compute the second derivative of (1/||x||^2 - 1/Delta^2)^2
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!END_DOC
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END_DOC
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implicit none
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implicit none
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@ -47,9 +47,9 @@ subroutine trust_region_rho(prev_energy, energy,e_model,rho)
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include 'pi.h'
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include 'pi.h'
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!BEGIN_DOC
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BEGIN_DOC
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! Compute rho, the agreement between the predicted criterion/energy and the real one
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! Compute rho, the agreement between the predicted criterion/energy and the real one
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!END_DOC
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END_DOC
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implicit none
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implicit none
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@ -375,9 +375,9 @@ subroutine trust_region_step(n,nb_iter,v_grad,rho,e_val,w,x,delta)
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include 'pi.h'
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include 'pi.h'
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!BEGIN_DOC
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BEGIN_DOC
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! Compuet the step in the trust region
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! Compuet the step in the trust region
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!END_DOC
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END_DOC
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implicit none
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implicit none
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@ -8,9 +8,9 @@
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subroutine vec_to_mat_v2(n,m,v_x,m_x)
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subroutine vec_to_mat_v2(n,m,v_x,m_x)
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!BEGIN_DOC
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BEGIN_DOC
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! Vector to antisymmetric matrix
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! Vector to antisymmetric matrix
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!END_DOC
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END_DOC
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implicit none
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implicit none
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