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update doc 1

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This commit is contained in:
Yann Damour 2022-11-06 00:39:32 +01:00
parent ea73b5de7d
commit 65202688cc
10 changed files with 42 additions and 42 deletions
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8
src/utils_trust_region/algo_trust.org
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@ -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

4
src/utils_trust_region/apply_mo_rotation.org
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@ -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

4
src/utils_trust_region/rotation_matrix.org
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@ -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'

4
src/utils_trust_region/sub_to_full_rotation_matrix.org
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@ -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

4
src/utils_trust_region/trust_region_expected_e.org
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@ -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

44
src/utils_trust_region/trust_region_optimal_lambda.org
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@ -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

4
src/utils_trust_region/trust_region_rho.org
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@ -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

4
src/utils_trust_region/trust_region_step.org
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@ -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

4
src/utils_trust_region/vec_to_mat_index.org
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@ -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

4
src/utils_trust_region/vec_to_mat_v2.org
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@ -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