Run autoformat

src/abin.F90

@@ -69,7 +69,7 @@ program abin
    write (stdout, *) ''
 
    ! LZ warning for too many states
-   if (ipimd == 5 .and. (nsinglet_lz > 2 .or. ntriplet_lz > 2 )) then
+   if (ipimd == 5 .and. (nsinglet_lz > 2 .or. ntriplet_lz > 2)) then
       write (*, *) 'WARNING: LZ was derived for a two-state problem. More states might cause unphysical behavior.'
       write (stdout, *) ''
    end if

src/cmdline.F90

@@ -30,8 +30,8 @@ subroutine get_cmdline(chinput, chcoords, chveloc, &
       use mod_error, only: fatal_error
       use mod_utils, only: file_exists_or_exit
       character(len=*), intent(inout) :: chinput, chcoords, chveloc
-      character(len=*), intent(inout) :: tc_server_name   ! TeraChem MPI interface
-      character(len=*), intent(inout) :: tcpb_input_file  ! TeraChem protobuf interface
+      character(len=*), intent(inout) :: tc_server_name ! TeraChem MPI interface
+      character(len=*), intent(inout) :: tcpb_input_file ! TeraChem protobuf interface
       character(len=*), intent(inout) :: tcpb_host
       integer, intent(inout) :: tcpb_port
       character(len=len(chinput)) :: arg

src/force_tcpb.F90

@@ -95,15 +95,15 @@ subroutine initialize_tcpb(natqm, at_names, tc_port, tc_host, tc_file)
       if (status == 0) then
          write (stdout, *) "Successfully connected to TeraChem server."
       else if (status == 1) then
-        call fatal_error(__FILE__, __LINE__, &
-           & "Connection to TeraChem TCPB server failed! Is it running?")
+         call fatal_error(__FILE__, __LINE__, &
+            & "Connection to TeraChem TCPB server failed! Is it running?")
       else if (status == 2) then
-        call fatal_error(__FILE__, __LINE__, &
-           & "Connection to TeraChem server succeed, but the "&
-           &  //" server is not available!")
+         call fatal_error(__FILE__, __LINE__, &
+            & "Connection to TeraChem server succeed, but the "&
+            &  //" server is not available!")
       else
-        call fatal_error(__FILE__, __LINE__, &
-           & "Could not connect to TCPB server. Is it running?")
+         call fatal_error(__FILE__, __LINE__, &
+            & "Could not connect to TCPB server. Is it running?")
       end if
 
       ! Setup TeraChem
@@ -113,16 +113,16 @@ subroutine initialize_tcpb(natqm, at_names, tc_port, tc_host, tc_file)
 #endif
       status = 0
       if (status == 0) then
-        write (*,*) "TeraChem setup completed with success."
+         write (*, *) "TeraChem setup completed with success."
       else if (status == 1) then
-        call fatal_error(__FILE__, __LINE__, &
-           & "TCPB: No options read from TeraChem input file or mismatch in the input options!")
+         call fatal_error(__FILE__, __LINE__, &
+            & "TCPB: No options read from TeraChem input file or mismatch in the input options!")
       else if (status == 2) then
-        call fatal_error(__FILE__, __LINE__, &
-           & "TCPB: Failed to setup TeraChem.")
+         call fatal_error(__FILE__, __LINE__, &
+            & "TCPB: Failed to setup TeraChem.")
       else
-        call fatal_error(__FILE__, __LINE__, &
-           & "TCPB: Status on tc_setup function is not recognized!")
+         call fatal_error(__FILE__, __LINE__, &
+            & "TCPB: Status on tc_setup function is not recognized!")
       end if
    end subroutine initialize_tcpb
 
@@ -151,20 +151,20 @@ subroutine force_tcpb(x, y, z, fx, fy, fz, eclas, walkmax)
 
       allocate (qmcharges(natqm))
       allocate (qmcoords(3 * natqm))
-      allocate (qmgrad(3* natqm))
+      allocate (qmgrad(3 * natqm))
 
       qmgrad = 0.0D0
       mmgrad = 0.0D0
       mmcoords = 0.0D0
-      mmcharges= 0.0D0
-      qmcharges= 0.0D0
+      mmcharges = 0.0D0
+      qmcharges = 0.0D0
 
       do iw = 1, walkmax
 
          do iat = 1, natqm
-            qmcoords(3*iat - 2) = x(iat, iw)
-            qmcoords(3*iat - 1) = y(iat, iw)
-            qmcoords(3*iat) = z(iat, iw)
+            qmcoords(3 * iat - 2) = x(iat, iw)
+            qmcoords(3 * iat - 1) = y(iat, iw)
+            qmcoords(3 * iat) = z(iat, iw)
          end do
 
          status = -1
@@ -186,9 +186,9 @@ subroutine force_tcpb(x, y, z, fx, fy, fz, eclas, walkmax)
          end if
 
          do iat = 1, natqm
-            fx(iat, iw) = -qmgrad(3*iat - 2)
-            fy(iat, iw) = -qmgrad(3*iat - 1)
-            fz(iat, iw) = -qmgrad(3*iat)
+            fx(iat, iw) = -qmgrad(3 * iat - 2)
+            fy(iat, iw) = -qmgrad(3 * iat - 1)
+            fz(iat, iw) = -qmgrad(3 * iat)
          end do
 
          ! ONIOM was not yet tested!!

src/force_terash.F90

@@ -127,7 +127,7 @@ subroutine receive_terash(fx, fy, fz, eclas, tc_comm)
       call check_recv_count(status, nstate * nstate, MPI_DOUBLE_PRECISION)
 
       ! Should change the following according to what is done in TeraChem
-      if (oldwfn /= 0 .and. ipimd /=  5) then
+      if (oldwfn /= 0 .and. ipimd /= 5) then
          i = Check_CIVector(CIvecs, CIvecs_old, civec, nstate)
       end if
 

src/fortran_interfaces.F90

@@ -4,7 +4,7 @@
 ! Some functions are currently outside of modules due to
 ! circular dependencies.
 module mod_interfaces
-   use, intrinsic :: iso_c_binding, only: c_int, c_int32_t
+   use, intrinsic :: iso_c_binding, only: C_INT, C_INT32_T
    use mod_const, only: DP
    public
    interface
@@ -58,9 +58,9 @@ end subroutine omp_set_num_threads
       ! https://cyber.dabamos.de/programming/modernfortran/sleep.html
       ! int usleep(useconds_t useconds)
       function usleep(useconds) bind(c, name='usleep')
-         import :: c_int, c_int32_t
-         integer(kind=c_int32_t), value :: useconds
-         integer(kind=c_int) :: usleep
+         import :: C_INT, C_INT32_T
+         integer(kind=C_INT32_T), value :: useconds
+         integer(kind=C_INT) :: usleep
       end function usleep
 
    end interface

src/landau_zener.F90

@@ -106,23 +106,23 @@ subroutine lz_init(pot)
    end subroutine lz_init
 
    subroutine lz_init_terash()
-       use mod_general, only: natom
-       use mod_sh, only: en_array, tocalc, nacx, nacy, nacz
-
-       nstate = nstate_lz !Needed in init_terash
-       inac = 2           !Turns off couplings calculation
-
-       !Based on sh_init() routine, sharing most of the functions
-       !TODO: Break dependence - separation of MPI interface needed
-       allocate (en_array(nstate_lz))
-       allocate (nacx(natom, nstate_lz, nstate_lz))
-       allocate (nacy(natom, nstate_lz, nstate_lz))
-       allocate (nacz(natom, nstate_lz, nstate_lz))
-       allocate (tocalc(nstate, nstate))
-       en_array = 0.0D0
-       tocalc = 0
-       tocalc(istate_lz, istate_lz) = 1
-       call set_current_state(istate_lz)
+      use mod_general, only: natom
+      use mod_sh, only: en_array, tocalc, nacx, nacy, nacz
+
+      nstate = nstate_lz !Needed in init_terash
+      inac = 2 !Turns off couplings calculation
+
+      !Based on sh_init() routine, sharing most of the functions
+      !TODO: Break dependence - separation of MPI interface needed
+      allocate (en_array(nstate_lz))
+      allocate (nacx(natom, nstate_lz, nstate_lz))
+      allocate (nacy(natom, nstate_lz, nstate_lz))
+      allocate (nacz(natom, nstate_lz, nstate_lz))
+      allocate (tocalc(nstate, nstate))
+      en_array = 0.0D0
+      tocalc = 0
+      tocalc(istate_lz, istate_lz) = 1
+      call set_current_state(istate_lz)
    end subroutine lz_init_terash
 
    !LZ singlets hop
@@ -176,9 +176,9 @@ subroutine lz_hop(x, y, z, vx, vy, vz, fxc, fyc, fzc, amt, dt, eclas, chpot)
       end if
 
       do ist1 = ibeg, iend
-         if (ist1 == ist) cycle 
+         if (ist1 == ist) cycle
          ! only closest states are considered for hopping
-         if (ist1 > (ist + 1) .or. ist1 < (ist - 1)) cycle 
+         if (ist1 > (ist + 1) .or. ist1 < (ist - 1)) cycle
 
          do ihist = 1, 4
             en_diff(ihist) = abs(en_array_lz(ist, ihist) - en_array_lz(ist1, ihist))
@@ -204,31 +204,31 @@ subroutine lz_hop(x, y, z, vx, vy, vz, fxc, fyc, fzc, amt, dt, eclas, chpot)
             ! only for significant probabilities, for tiny probabilities this does not make sense
             ! e.g. for parallel states (the whole LZ does not make sense for this case)
             if (prob(ist1) > 0.01) then
-                ! Calculating backward second derivative formula. We are not using the newest energy 
-                ! but the previous three. Discontinuity would not affect this formula.
-                second_der_back = ((en_diff(2) - 2 * en_diff(3) + en_diff(4)) / dt**2)
-                ! We have central and backward second derivative formulas and compare them.
-                ! If the change is too large, we either almost hit the CI or we have discontinuity.
-                der_check = abs((second_der - second_der_back) / second_der)
-                ! If they differ by more then 130%, we have aa unphysical change of curvature --> certain discontinuity.
-                if (der_check > 1.3) then
-                    write (stdout,*) "ERROR: Change of curvature --> discontinuity in PES!"
-                    write (stdout,*) "Probability set to 0!"
-                    prob(ist1) = 0.0D0
-                ! 30% threshold was set empirically and should capture most discontinuities
-                ! yet it can also be a conical intersection. Thus, we just issue an warning
-                ! and let the user to evaluate on his own.
-                else if (der_check > 0.3) then
-                    write (stdout,*) "WARNING: Possible discontinuity in PES! Check PES.dat!"
-                end if
-           end if
+               ! Calculating backward second derivative formula. We are not using the newest energy
+               ! but the previous three. Discontinuity would not affect this formula.
+               second_der_back = ((en_diff(2) - 2 * en_diff(3) + en_diff(4)) / dt**2)
+               ! We have central and backward second derivative formulas and compare them.
+               ! If the change is too large, we either almost hit the CI or we have discontinuity.
+               der_check = abs((second_der - second_der_back) / second_der)
+               ! If they differ by more then 130%, we have aa unphysical change of curvature --> certain discontinuity.
+               if (der_check > 1.3) then
+                  write (stdout, *) "ERROR: Change of curvature --> discontinuity in PES!"
+                  write (stdout, *) "Probability set to 0!"
+                  prob(ist1) = 0.0D0
+                  ! 30% threshold was set empirically and should capture most discontinuities
+                  ! yet it can also be a conical intersection. Thus, we just issue an warning
+                  ! and let the user to evaluate on his own.
+               else if (der_check > 0.3) then
+                  write (stdout, *) "WARNING: Possible discontinuity in PES! Check PES.dat!"
+               end if
+            end if
 
          end if
       end do
 
       ! LZ warning
       if (sum(prob) > 1) then
-          write (stdout, *) "WARNING: Sum of hopping probabilities > 1. Breakdown of LZ assumptions"
+         write (stdout, *) "WARNING: Sum of hopping probabilities > 1. Breakdown of LZ assumptions"
       end if
 
       !Hop?

src/surfacehop.F90

@@ -912,7 +912,7 @@ subroutine try_hop_nacme_rescale(vx, vy, vz, instate, outstate, eclas)
       a_temp = 0.5D0 * a_temp
       c_temp = b_temp**2 + 4 * a_temp * (en_array(instate) - en_array(outstate))
 
-      if (a_temp <= 0.0D0 ) then
+      if (a_temp <= 0.0D0) then
          write (stdout, *) 'WARNING: NACME vector is zero, rescaling velocities isotropically along the velocity vector'
          call try_hop_simple_rescale(vx, vy, vz, instate, outstate, eclas)
          return

src/tera_mpi_api.F90

@@ -244,7 +244,7 @@ subroutine finalize_terachem(abin_error_code)
 
       do itera = 1, nteraservers
 
-         if (.not.communication_established(itera)) cycle
+         if (.not. communication_established(itera)) cycle
 
          write (stdout, '(A,I0)') 'Shutting down TeraChem server id = ', itera
 

src/utils.F90

@@ -347,13 +347,13 @@ subroutine int_switch(i, varname)
    end subroutine int_switch
 
    subroutine milisleep(milisec)
-      use, intrinsic :: iso_c_binding, only: c_int, c_int32_t
+      use, intrinsic :: iso_c_binding, only: C_INT, C_INT32_T
       use mod_interfaces, only: usleep
       integer :: milisec
-      integer(kind=c_int32_t) :: usec
-      integer(kind=c_int) :: c_err
+      integer(kind=C_INT32_T) :: usec
+      integer(kind=C_INT) :: c_err
 
-      usec = int(milisec * 1000, c_int32_t)
+      usec = int(milisec * 1000, C_INT32_T)
       ! TODO: Based on usleep(2) manpage, we probably should not sleep more than a second
       c_err = usleep(usec)
       if (c_err /= 0) then