PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-28 16:12:40 +02:00
Code Releases Activity

update doc 2

Browse Source
This commit is contained in:
Yann Damour 2022-11-06 00:40:11 +01:00
parent 65202688cc
commit cada90b675
9 changed files with 40 additions and 40 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
src/utils_trust_region/algo_trust.irp.f
View File

@ -137,9 +137,9 @@ 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
@ -210,9 +210,9 @@ 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.irp.f
View File

@ -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.irp.f
View File

@ -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.irp.f
View File

@ -32,9 +32,9 @@
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.irp.f
View File

@ -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.irp.f
View File

@ -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
@ -644,9 +644,9 @@ 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
@ -792,9 +792,9 @@ 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
@ -903,9 +903,9 @@ 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
@ -1000,9 +1000,9 @@ 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
@ -1102,9 +1102,9 @@ 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
@ -1184,9 +1184,9 @@ 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
@ -1340,9 +1340,9 @@ 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
@ -1498,9 +1498,9 @@ 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
@ -1592,9 +1592,9 @@ 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.irp.f
View File

@ -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.irp.f
View File

@ -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_v2.irp.f
View File

@ -8,9 +8,9 @@
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