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remove debug

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This commit is contained in:
Yann Damour 2022-11-08 10:20:59 +01:00
parent d827a909c4
commit 14841c5a6f
5 changed files with 20 additions and 20 deletions
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12
src/utils_trust_region/apply_mo_rotation.irp.f
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@ -60,12 +60,12 @@ subroutine apply_mo_rotation(R,prev_mos)
prev_mos = mo_coef prev_mos = mo_coef
mo_coef = new_mos mo_coef = new_mos
if (debug) then !if (debug) then
print*,'New mo_coef : ' ! print*,'New mo_coef : '
do i = 1, mo_num ! do i = 1, mo_num
write(*,'(100(F10.5))') mo_coef(i,:) ! write(*,'(100(F10.5))') mo_coef(i,:)
enddo ! enddo
endif !endif
! Save the new MOs and change the label ! Save the new MOs and change the label
mo_label = 'MCSCF' mo_label = 'MCSCF'

12
src/utils_trust_region/apply_mo_rotation.org
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@ -60,12 +60,12 @@ subroutine apply_mo_rotation(R,prev_mos)
prev_mos = mo_coef prev_mos = mo_coef
mo_coef = new_mos mo_coef = new_mos
if (debug) then !if (debug) then
print*,'New mo_coef : ' ! print*,'New mo_coef : '
do i = 1, mo_num ! do i = 1, mo_num
write(*,'(100(F10.5))') mo_coef(i,:) ! write(*,'(100(F10.5))') mo_coef(i,:)
enddo ! enddo
endif !endif
! Save the new MOs and change the label ! Save the new MOs and change the label
mo_label = 'MCSCF' mo_label = 'MCSCF'

2
src/utils_trust_region/pi.h
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@ -1,2 +1,2 @@
logical, parameter :: debug=.False. !logical, parameter :: debug=.False.
double precision, parameter :: pi = 3.1415926535897932d0 double precision, parameter :: pi = 3.1415926535897932d0

8
src/utils_trust_region/trust_region_optimal_lambda.irp.f
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@ -214,7 +214,7 @@ subroutine trust_region_optimal_lambda(n,e_val,tmp_wtg,delta,lambda)
! Resolution with the Newton method: ! Resolution with the Newton method:
! Initialization ! Initialization
epsilon = 1d-4 epsilon = 1d-4
lambda =MAX(0d0, -e_val(1)) lambda =MAX(0d0, -e_val(1))
@ -295,9 +295,9 @@ subroutine trust_region_optimal_lambda(n,e_val,tmp_wtg,delta,lambda)
print*, 'w_1^T . g =', tmp_wtg(1) print*, 'w_1^T . g =', tmp_wtg(1)
! Debug ! Debug
if (debug) then !if (debug) then
print*, 'Iteration rho_2 lambda delta ||x|| |1-(||x||^2/delta^2)|' ! print*, 'Iteration rho_2 lambda delta ||x|| |1-(||x||^2/delta^2)|'
endif !endif
! Initialization ! Initialization
i = 1 i = 1

6
src/utils_trust_region/trust_region_optimal_lambda.org
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@ -294,9 +294,9 @@ Resolution with the Newton method:
print*, 'w_1^T . g =', tmp_wtg(1) print*, 'w_1^T . g =', tmp_wtg(1)
! Debug ! Debug
if (debug) then !if (debug) then
print*, 'Iteration rho_2 lambda delta ||x|| |1-(||x||^2/delta^2)|' ! print*, 'Iteration rho_2 lambda delta ||x|| |1-(||x||^2/delta^2)|'
endif !endif
! Initialization ! Initialization
i = 1 i = 1