diff --git a/src/utils_trust_region/apply_mo_rotation.irp.f b/src/utils_trust_region/apply_mo_rotation.irp.f index 42aac5f7..e274ec11 100644 --- a/src/utils_trust_region/apply_mo_rotation.irp.f +++ b/src/utils_trust_region/apply_mo_rotation.irp.f @@ -60,12 +60,12 @@ subroutine apply_mo_rotation(R,prev_mos) prev_mos = mo_coef mo_coef = new_mos - if (debug) then - print*,'New mo_coef : ' - do i = 1, mo_num - write(*,'(100(F10.5))') mo_coef(i,:) - enddo - endif + !if (debug) then + ! print*,'New mo_coef : ' + ! do i = 1, mo_num + ! write(*,'(100(F10.5))') mo_coef(i,:) + ! enddo + !endif ! Save the new MOs and change the label mo_label = 'MCSCF' diff --git a/src/utils_trust_region/apply_mo_rotation.org b/src/utils_trust_region/apply_mo_rotation.org index 79346119..918581b7 100644 --- a/src/utils_trust_region/apply_mo_rotation.org +++ b/src/utils_trust_region/apply_mo_rotation.org @@ -60,12 +60,12 @@ subroutine apply_mo_rotation(R,prev_mos) prev_mos = mo_coef mo_coef = new_mos - if (debug) then - print*,'New mo_coef : ' - do i = 1, mo_num - write(*,'(100(F10.5))') mo_coef(i,:) - enddo - endif + !if (debug) then + ! print*,'New mo_coef : ' + ! do i = 1, mo_num + ! write(*,'(100(F10.5))') mo_coef(i,:) + ! enddo + !endif ! Save the new MOs and change the label mo_label = 'MCSCF' diff --git a/src/utils_trust_region/pi.h b/src/utils_trust_region/pi.h index 2c36a9f0..bbfabfec 100644 --- a/src/utils_trust_region/pi.h +++ b/src/utils_trust_region/pi.h @@ -1,2 +1,2 @@ - logical, parameter :: debug=.False. + !logical, parameter :: debug=.False. double precision, parameter :: pi = 3.1415926535897932d0 diff --git a/src/utils_trust_region/trust_region_optimal_lambda.irp.f b/src/utils_trust_region/trust_region_optimal_lambda.irp.f index f007a860..85e7bf2a 100644 --- a/src/utils_trust_region/trust_region_optimal_lambda.irp.f +++ b/src/utils_trust_region/trust_region_optimal_lambda.irp.f @@ -214,7 +214,7 @@ subroutine trust_region_optimal_lambda(n,e_val,tmp_wtg,delta,lambda) ! Resolution with the Newton method: -! Initialization + ! Initialization epsilon = 1d-4 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) ! Debug - if (debug) then - print*, 'Iteration rho_2 lambda delta ||x|| |1-(||x||^2/delta^2)|' - endif + !if (debug) then + ! print*, 'Iteration rho_2 lambda delta ||x|| |1-(||x||^2/delta^2)|' + !endif ! Initialization i = 1 diff --git a/src/utils_trust_region/trust_region_optimal_lambda.org b/src/utils_trust_region/trust_region_optimal_lambda.org index 39173f5d..b39c9a10 100644 --- a/src/utils_trust_region/trust_region_optimal_lambda.org +++ b/src/utils_trust_region/trust_region_optimal_lambda.org @@ -294,9 +294,9 @@ Resolution with the Newton method: print*, 'w_1^T . g =', tmp_wtg(1) ! Debug - if (debug) then - print*, 'Iteration rho_2 lambda delta ||x|| |1-(||x||^2/delta^2)|' - endif + !if (debug) then + ! print*, 'Iteration rho_2 lambda delta ||x|| |1-(||x||^2/delta^2)|' + !endif ! Initialization i = 1