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Format string revised
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@mkrack
mkrack committed Nov 25, 2021
1 parent e26e2d0 commit 8b72b57
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Showing 2 changed files with 10 additions and 13 deletions.
8 changes: 4 additions & 4 deletions src/motion/neb_utils.F
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Original file line number Diff line number Diff line change
Expand Up @@ -426,8 +426,8 @@ SUBROUTINE neb_calc_energy_forces(rep_env, neb_env, coords, energies, forces, &
IF (output_unit > 0) THEN
WRITE (output_unit, '(T2,A,I5,A,I5,A)') &
"NEB| REPLICA Nr.", irep + j, "- Energy and Forces"
WRITE (output_unit, '(T2,A,T42,A,9X,F15.9)') &
"NEB|", " Total Energy: ", rep_env%f(rep_env%ndim + 1, j + 1)
WRITE (output_unit, '(T2,A,T43,A,T57,F24.12)') &
"NEB|", "Total energy:", rep_env%f(rep_env%ndim + 1, j + 1)
WRITE (output_unit, '(T2,"NEB|",T10,"ATOM",T33,3(9X,A,7X))') lab(1), lab(2), lab(3)
DO i = 1, SIZE(particle_set)
WRITE (output_unit, '(T2,"NEB|",T12,A,T30,3(2X,F15.9))') &
Expand All @@ -443,8 +443,8 @@ SUBROUTINE neb_calc_energy_forces(rep_env, neb_env, coords, energies, forces, &
IF (output_unit > 0) THEN
WRITE (output_unit, '(/,T2,A,I5,A,I5,A)') &
"NEB| REPLICA Nr.", irep + j, "- Energy, Collective Variables, Forces"
WRITE (output_unit, '(T2,A,T42,A,9X,F15.9)') &
"NEB|", " Total Energy: ", rep_env%f(rep_env%ndim + 1, j + 1)
WRITE (output_unit, '(T2,A,T43,A,T57,F24.12)') &
"NEB|", "Total energy:", rep_env%f(rep_env%ndim + 1, j + 1)
WRITE (output_unit, &
'(T2,"NEB|",T10,"CV Nr.",12X,"Expected COLVAR",5X,"Present COLVAR",10X,"Forces")')
DO i = 1, n_int
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15 changes: 6 additions & 9 deletions src/motion/vibrational_analysis.F
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Original file line number Diff line number Diff line change
Expand Up @@ -272,9 +272,8 @@ SUBROUTINE vb_anal(input, input_declaration, para_env, globenv)
"VIB| REPLICA Nr.", j, "- Energy and Forces for particle:", &
iparticle1, " coordinate: ", lab(imap - (iparticle1 - 1)*3), &
" + D"//TRIM(lab(imap - (iparticle1 - 1)*3))
!
WRITE (output_unit, '(T2,A,T42,A,9X,F15.9)') &
"VIB|", " Total Energy: ", rep_env%f(rep_env%ndim + 1, j)
WRITE (output_unit, '(T2,A,T43,A,T57,F24.12)') &
"VIB|", "Total energy:", rep_env%f(rep_env%ndim + 1, j)
WRITE (output_unit, '(T2,"VIB|",T10,"ATOM",T33,3(9X,A,7X))') lab(1), lab(2), lab(3)
DO i = 1, natoms
imap = Mlist(i)
Expand Down Expand Up @@ -326,9 +325,8 @@ SUBROUTINE vb_anal(input, input_declaration, para_env, globenv)
"VIB| REPLICA Nr.", j, "- Energy and Forces for particle:", &
iparticle1, " coordinate: ", lab(imap - (iparticle1 - 1)*3), &
" - D"//TRIM(lab(imap - (iparticle1 - 1)*3))
!
WRITE (output_unit, '(T2,A,T42,A,9X,F15.9)') &
"VIB|", " Total Energy: ", rep_env%f(rep_env%ndim + 1, j)
WRITE (output_unit, '(T2,A,T43,A,T57,F24.12)') &
"VIB|", "Total energy:", rep_env%f(rep_env%ndim + 1, j)
WRITE (output_unit, '(T2,"VIB|",T10,"ATOM",T33,3(9X,A,7X))') lab(1), lab(2), lab(3)
DO i = 1, natoms
imap = Mlist(i)
Expand Down Expand Up @@ -370,9 +368,8 @@ SUBROUTINE vb_anal(input, input_declaration, para_env, globenv)
IF (output_unit > 0) THEN
WRITE (output_unit, '(T2,A)') &
"VIB| ", " Minimum Structure - Energy and Forces:"
!
WRITE (output_unit, '(T2,A,T42,A,9X,F15.9)') &
"VIB|", " Total Energy: ", rep_env%f(rep_env%ndim + 1, j)
WRITE (output_unit, '(T2,A,T43,A,T57,F24.12)') &
"VIB|", "Total energy:", rep_env%f(rep_env%ndim + 1, j)
WRITE (output_unit, '(T2,"VIB|",T10,"ATOM",T33,3(9X,A,7X))') lab(1), lab(2), lab(3)
DO i = 1, natoms
imap = Mlist(i)
Expand Down

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