diff --git a/src/utils_trust_region/algo_trust.org b/src/utils_trust_region/algo_trust.org index 40742b45..aa836f98 100644 --- a/src/utils_trust_region/algo_trust.org +++ b/src/utils_trust_region/algo_trust.org @@ -136,9 +136,9 @@ subroutine trust_region_step_w_expected_e(n,H,W,e_val,v_grad,prev_criterion,rho, include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute the step and the expected criterion/energy after the step - !END_DOC + END_DOC implicit none @@ -208,9 +208,9 @@ subroutine trust_region_is_step_cancelled(nb_iter,prev_criterion, criterion, cri include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute if the step should be cancelled - !END_DOC + END_DOC implicit none diff --git a/src/utils_trust_region/apply_mo_rotation.org b/src/utils_trust_region/apply_mo_rotation.org index 955997e9..79346119 100644 --- a/src/utils_trust_region/apply_mo_rotation.org +++ b/src/utils_trust_region/apply_mo_rotation.org @@ -25,9 +25,9 @@ subroutine apply_mo_rotation(R,prev_mos) include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute the new MOs knowing the rotation matrix - !END_DOC + END_DOC implicit none diff --git a/src/utils_trust_region/rotation_matrix.org b/src/utils_trust_region/rotation_matrix.org index 63a8ae44..73ba0298 100644 --- a/src/utils_trust_region/rotation_matrix.org +++ b/src/utils_trust_region/rotation_matrix.org @@ -61,10 +61,10 @@ subroutine rotation_matrix(A,LDA,R,LDR,n,info,enforce_step_cancellation) implicit none - !BEGIN_DOC + BEGIN_DOC ! Rotation matrix to rotate the molecular orbitals. ! If the rotation is too large the transformation is not unitary and must be cancelled. - !END_DOC + END_DOC include 'pi.h' diff --git a/src/utils_trust_region/sub_to_full_rotation_matrix.org b/src/utils_trust_region/sub_to_full_rotation_matrix.org index f0cf0bfc..16434dc8 100644 --- a/src/utils_trust_region/sub_to_full_rotation_matrix.org +++ b/src/utils_trust_region/sub_to_full_rotation_matrix.org @@ -32,9 +32,9 @@ Internal: #+BEGIN_SRC f90 :comments org :tangle sub_to_full_rotation_matrix.irp.f subroutine sub_to_full_rotation_matrix(m,tmp_list,tmp_R,R) - !BEGIN_DOC + BEGIN_DOC ! Compute the full rotation matrix from a smaller one - !END_DOC + END_DOC implicit none diff --git a/src/utils_trust_region/trust_region_expected_e.org b/src/utils_trust_region/trust_region_expected_e.org index 2ada7768..58c8f804 100644 --- a/src/utils_trust_region/trust_region_expected_e.org +++ b/src/utils_trust_region/trust_region_expected_e.org @@ -33,9 +33,9 @@ subroutine trust_region_expected_e(n,v_grad,H,x,prev_energy,e_model) include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute the expected criterion/energy after the application of the step x - !END_DOC + END_DOC implicit none diff --git a/src/utils_trust_region/trust_region_optimal_lambda.org b/src/utils_trust_region/trust_region_optimal_lambda.org index 6ed99d1d..39173f5d 100644 --- a/src/utils_trust_region/trust_region_optimal_lambda.org +++ b/src/utils_trust_region/trust_region_optimal_lambda.org @@ -153,9 +153,9 @@ subroutine trust_region_optimal_lambda(n,e_val,tmp_wtg,delta,lambda) include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Research the optimal lambda to constrain the step size in the trust region - !END_DOC + END_DOC implicit none @@ -508,9 +508,9 @@ function d1_norm_trust_region_omp(n,e_val,tmp_wtg,lambda,delta) use omp_lib include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute the first derivative with respect to lambda of (||x(lambda)||^2 - Delta^2)^2 - !END_DOC + END_DOC implicit none @@ -645,9 +645,9 @@ function d2_norm_trust_region_omp(n,e_val,tmp_wtg,lambda,delta) use omp_lib include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute the second derivative with respect to lambda of (||x(lambda)||^2 - Delta^2)^2 - !END_DOC + END_DOC implicit none @@ -794,9 +794,9 @@ function f_norm_trust_region_omp(n,e_val,tmp_wtg,lambda) include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute ||x(lambda)||^2 - !END_DOC + END_DOC implicit none @@ -906,9 +906,9 @@ function d1_norm_trust_region(n,e_val,w,v_grad,lambda,delta) include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute the first derivative with respect to lambda of (||x(lambda)||^2 - Delta^2)^2 - !END_DOC + END_DOC implicit none @@ -1004,9 +1004,9 @@ function d2_norm_trust_region(n,e_val,w,v_grad,lambda,delta) include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute the second derivative with respect to lambda of (||x(lambda)||^2 - Delta^2)^2 - !END_DOC + END_DOC implicit none @@ -1107,9 +1107,9 @@ function f_norm_trust_region(n,e_val,tmp_wtg,lambda) include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute ||x(lambda)||^2 - !END_DOC + END_DOC implicit none @@ -1190,9 +1190,9 @@ function d1_norm_inverse_trust_region_omp(n,e_val,tmp_wtg,lambda,delta) use omp_lib include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute the first derivative of (1/||x||^2 - 1/Delta^2)^2 - !END_DOC + END_DOC implicit none @@ -1347,9 +1347,9 @@ function d2_norm_inverse_trust_region_omp(n,e_val,tmp_wtg,lambda,delta) use omp_lib include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute the second derivative of (1/||x||^2 - 1/Delta^2)^2 - !END_DOC + END_DOC implicit none @@ -1506,9 +1506,9 @@ function d1_norm_inverse_trust_region(n,e_val,w,v_grad,lambda,delta) include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute the first derivative of (1/||x||^2 - 1/Delta^2)^2 - !END_DOC + END_DOC implicit none @@ -1601,9 +1601,9 @@ function d2_norm_inverse_trust_region(n,e_val,w,v_grad,lambda,delta) include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute the second derivative of (1/||x||^2 - 1/Delta^2)^2 - !END_DOC + END_DOC implicit none diff --git a/src/utils_trust_region/trust_region_rho.org b/src/utils_trust_region/trust_region_rho.org index 698e1fab..9b25ee29 100644 --- a/src/utils_trust_region/trust_region_rho.org +++ b/src/utils_trust_region/trust_region_rho.org @@ -47,9 +47,9 @@ subroutine trust_region_rho(prev_energy, energy,e_model,rho) include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute rho, the agreement between the predicted criterion/energy and the real one - !END_DOC + END_DOC implicit none diff --git a/src/utils_trust_region/trust_region_step.org b/src/utils_trust_region/trust_region_step.org index 85832672..331453a3 100644 --- a/src/utils_trust_region/trust_region_step.org +++ b/src/utils_trust_region/trust_region_step.org @@ -375,9 +375,9 @@ subroutine trust_region_step(n,nb_iter,v_grad,rho,e_val,w,x,delta) include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compuet the step in the trust region - !END_DOC + END_DOC implicit none diff --git a/src/utils_trust_region/vec_to_mat_index.org b/src/utils_trust_region/vec_to_mat_index.org index 13b1b5ee..0a09fa86 100644 --- a/src/utils_trust_region/vec_to_mat_index.org +++ b/src/utils_trust_region/vec_to_mat_index.org @@ -36,10 +36,10 @@ subroutine vec_to_mat_index(i,p,q) include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute the indexes (p,q) of the element in the lower diagonal matrix knowing ! its index i a vector - !END_DOC + END_DOC implicit none diff --git a/src/utils_trust_region/vec_to_mat_v2.org b/src/utils_trust_region/vec_to_mat_v2.org index 4ce5f5e1..4e358a88 100644 --- a/src/utils_trust_region/vec_to_mat_v2.org +++ b/src/utils_trust_region/vec_to_mat_v2.org @@ -8,9 +8,9 @@ Can be done in OMP (for the first part and with omp critical for the second) #+BEGIN_SRC f90 :comments org :tangle vec_to_mat_v2.irp.f subroutine vec_to_mat_v2(n,m,v_x,m_x) - !BEGIN_DOC + BEGIN_DOC ! Vector to antisymmetric matrix - !END_DOC + END_DOC implicit none