Fix indent linter errors

Signed-off-by: Nicolas Bock <[email protected]>

Author: nicolasbock

examples/gpmd/gpmd.F90

@@ -7,7 +7,10 @@
 #include <omp.h>
 #include <mpi.h>
 
-int main(int argc, char **argv)
+int
+main(
+    int argc,
+    char **argv)
 {
     int size;
     int rank;
@@ -20,7 +23,8 @@ int main(int argc, char **argv)
     MPI_Comm_rank(MPI_COMM_WORLD, &rank);
     MPI_Comm_size(MPI_COMM_WORLD, &size);
 
-    if (rank == 0) {
+    if (rank == 0)
+    {
         printf("MPI size %d\n", size);
         printf("MPI_THREAD_SERIALIZED = %d\n", MPI_THREAD_SERIALIZED);
         printf("MPI_THREAD_MULTIPLE = %d\n", MPI_THREAD_MULTIPLE);
@@ -30,15 +34,18 @@ int main(int argc, char **argv)
 #pragma omp parallel
     {
 #pragma omp master
-        printf("Rank %d, running on %d threads\n", rank, omp_get_num_threads());
+        printf("Rank %d, running on %d threads\n", rank,
+               omp_get_num_threads());
     }
 
 #pragma omp parallel private(counter)
     {
-        printf("Rank %d, thread %d starting up\n", rank, omp_get_thread_num());
-        while (1) {
+        printf("Rank %d, thread %d starting up\n", rank,
+               omp_get_thread_num());
+        while (1)
+        {
             counter++;
-            counter = counter%100;
+            counter = counter % 100;
         }
     }
 

examples/gpmdcov/gpmdcov.F90

@@ -1,17 +1,17 @@
 !> High-level program to perform SFC cycles in Extended Huckel Hamiltonian.
-!! This program takes coordinates in xyz or pdb format and extracts information 
-!! about the system. 
+!! This program takes coordinates in xyz or pdb format and extracts information
+!! about the system.
 program gpscf
 
   !BML lib.
-  use bml 
+  use bml
   !Progress and LATTE lib modules.
   use prg_progress_mod
   use prg_system_mod
   use prg_ptable_mod
   use latteparser_latte_mod
   use huckel_latte_mod
-  use tbparams_latte_mod 
+  use tbparams_latte_mod
   use ham_latte_mod
   use coulomb_latte_mod
   use prg_charges_mod
@@ -30,7 +30,7 @@ program gpscf
   use prg_subgraphLoop_mod
   use prg_homolumo_mod
 
-  implicit none     
+  implicit none
 
   integer, parameter     ::  dp = kind(1.0d0)
   integer                ::  i, j, nel, norb
@@ -56,56 +56,56 @@ program gpscf
   call prg_progress_init()
 
   if (printRank() .eq. 1) then
-      write(*,*) "gptest start ..."
+    write(*,*) "gptest start ..."
   endif
 
-  !> Parsing input file. This file contains all the variables needed to 
-  !  run the scf including the sp2 (solver) variables. lt is "latte_type" structure 
-  !  containing all the variables. 
+  !> Parsing input file. This file contains all the variables needed to
+  !  run the scf including the sp2 (solver) variables. lt is "latte_type" structure
+  !  containing all the variables.
   !  file://~/progress/build/doc/html/structlatteparser__latte__mod_1_1latte__type.html
-  call parse_latte(lt,"input.in") 
+  call parse_latte(lt,"input.in")
 
-  !> Parsing system coordinates. This reads the coords.pdb file to get the position of every 
+  !> Parsing system coordinates. This reads the coords.pdb file to get the position of every
   !  atom in the system. sy is the "system_type" structure containing all the variables.
   !  file://~/progress/build/doc/html/classsystem__latte__mod.html
-  call prg_parse_system(sy,"coords","pdb") 
+  call prg_parse_system(sy,"coords","pdb")
 
   !> Allocate bounds vactor.
   allocate(gbnd(2))
 
-  !> Get Huckel hamiltonian. Computes the Extended Huckel Hamiltonian from the 
+  !> Get Huckel hamiltonian. Computes the Extended Huckel Hamiltonian from the
   !  atom coordinates. The main inputs are the huckelTBparams and the system coordinate (sy%coordinate)
   !  The main outputs are Hamiltonian (ham_bml) and Overlap (over_bml) matrices.
   call get_hshuckel(ham_bml,over_bml,sy%coordinate,sy%spindex,sy%spatnum,&
-    "../../huckelTBparams",lt%bml_type,lt%mdim,lt%threshold&
-    ,tb%nsp,tb%splist,tb%basis,tb%numel,tb%onsite_energ,&
-    tb%norbi,tb%hubbardu)    
+       "../../huckelTBparams",lt%bml_type,lt%mdim,lt%threshold&
+       ,tb%nsp,tb%splist,tb%basis,tb%numel,tb%onsite_energ,&
+       tb%norbi,tb%hubbardu)
 
-  !> Get the mapping of the Hamiltonian index with the atom index 
+  !> Get the mapping of the Hamiltonian index with the atom index
   !  hindex(1,i)=starting Hindex for atom i.
   !  hindex(2,i)=final Hindex for atom i.
   !  file://~/progress/build/doc/html/ham__latte__mod_8F90_source.html
-  call get_hindex(sy%spindex,tb%norbi,hindex,norb)        
- 
+  call get_hindex(sy%spindex,tb%norbi,hindex,norb)
+
   if (printRank() .eq. 1) then
     write(*,*) "Number of orbitals = ", norb
     write(*,*)
     call bml_print_matrix("ham0_bml",ham_bml,0,6,0,6)
   endif
 
-  !> Get occupation based on last shell population. 
+  !> Get occupation based on last shell population.
   !  WARNING: This could change depending on the TB method being used.
   nel = sum(element_numel(sy%atomic_number(:)),&
-    size(sy%atomic_number,dim=1))
+       size(sy%atomic_number,dim=1))
   bndfil = nel/(2.0_dp*norb)
   if (printRank() .eq. 1) then
     write(*,*) "bndfil = ", bndfil
     write(*,*) "nel = ", nel
   endif
 
-  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-  !>  First Charge computation 
-  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+  !>  First Charge computation
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 
   !> Initialize the density matrix (rho_bml) and inverse overlap factor (zmat_bml).
   call prg_init_pzmat(rho_bml,zmat_bml,lt%bml_type,lt%mdim,norb)
@@ -119,15 +119,15 @@ program gpscf
   !> Orthogonalize ham.
   call prg_timer_start(ortho_timer)
   call prg_orthogonalize(ham_bml,zmat_bml,orthoh_bml,&
-    lt%threshold,lt%bml_type,lt%verbose)
+       lt%threshold,lt%bml_type,lt%verbose)
   call prg_timer_stop(ortho_timer)
 
 #ifdef DO_MPI_BLOCK
   call prg_allGatherParallel(orthoh_bml)
 #endif
 
- !> The SP2 algorithm is used to get the first orthogonal Density matrix (orthop).   
-  call prg_parse_gsp2(gsp2,"input.in") 
+  !> The SP2 algorithm is used to get the first orthogonal Density matrix (orthop).
+  call prg_parse_gsp2(gsp2,"input.in")
 
   !> Calculate gershgorin bounds
   call bml_gershgorin(orthoh_bml, gbnd)
@@ -139,7 +139,7 @@ program gpscf
   !> SP2 algorithm.
   call prg_timer_start(sp2_timer)
   call prg_sp2_alg2_genseq(orthoh_bml,orthop_bml,lt%threshold,bndfil,gsp2%minsp2iter,&
-    gsp2%maxsp2iter,gsp2%sp2conv,gsp2%sp2tol, pp, icount, vv)
+       gsp2%maxsp2iter,gsp2%sp2conv,gsp2%sp2tol, pp, icount, vv)
   call prg_timer_stop(sp2_timer)
 #ifdef DO_MPI_BLOCK
   call prg_allGatherParallel(orthop_bml)
@@ -166,20 +166,20 @@ program gpscf
   call bml_zero_matrix(lt%bml_type,bml_element_real,dp,norb,norb,g_bml)
   call bml_copy(orthop_bml, g_bml)
 
-  !> Deprg_orthogonalize rho.       
+  !> Deprg_orthogonalize rho.
   call prg_timer_start(deortho_timer)
   call prg_deorthogonalize(orthop_bml,zmat_bml,rho_bml,&
-    lt%threshold,lt%bml_type,lt%verbose)
+       lt%threshold,lt%bml_type,lt%verbose)
   call prg_timer_stop(deortho_timer)
 #ifdef DO_MPI_BLOCK
   call prg_allGatherParallel(rho_bml)
 #endif
 
   if (printRank() .eq. 1) then
-    call bml_print_matrix("rho_bml",rho_bml,0,6,0,6)       
+    call bml_print_matrix("rho_bml",rho_bml,0,6,0,6)
   endif
 
-  !> Get charges based on rho. rho_bml is the input and sy%net_charge is the outputs vector containing 
+  !> Get charges based on rho. rho_bml is the input and sy%net_charge is the outputs vector containing
   !  the charges.
   call prg_get_charges(rho_bml, over_bml, hindex, sy%net_charge, tb%numel, sy%spindex, lt%mdim, lt%threshold)
   charges_old = sy%net_charge
@@ -188,9 +188,9 @@ program gpscf
     write(*,*)"Total charges =", sum(sy%net_charge(:),size(sy%net_charge,dim=1))
   endif
 
-  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
   !>  SCF loop
-  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 
   !> Save actual hamiltonian as the non-scf Hamiltonian (H0)
   call bml_copy_new(ham_bml,ham0_bml)
@@ -199,7 +199,7 @@ program gpscf
   call prg_get_recip_vects(sy%lattice_vector,sy%recip_vector,sy%volr,sy%volk)
 
   !> Beginning of the SCF loop.
-  do i=1,lt%maxscf    
+  do i=1,lt%maxscf
 
     if (printRank() .eq. 1) then
       write(*,*)"SCF iter", i
@@ -210,34 +210,34 @@ program gpscf
       write(*,*)"In real Coul ..."
     endif
     call get_ewald_real(sy%spindex,sy%splist,sy%coordinate&
-      ,sy%net_charge,tb%hubbardu,sy%lattice_vector,&
-      sy%volr,lt%coul_acc,coul_forces_r,coul_pot_r);
+         ,sy%net_charge,tb%hubbardu,sy%lattice_vector,&
+         sy%volr,lt%coul_acc,coul_forces_r,coul_pot_r);
 
     !> Reciprocal contribution to the Coul energy. The outputs are coul_forces_k,coul_pot_k.
     if (printRank() .eq. 1) then
-      write(*,*)"In recip Coul ..."    
+      write(*,*)"In recip Coul ..."
     endif
     call get_ewald_recip(sy%spindex,sy%splist,sy%coordinate&
-      ,sy%net_charge,tb%hubbardu,sy%lattice_vector,&
-      sy%recip_vector,sy%volr,lt%coul_acc,coul_forces_k,coul_pot_k);  
+         ,sy%net_charge,tb%hubbardu,sy%lattice_vector,&
+         sy%recip_vector,sy%volr,lt%coul_acc,coul_forces_k,coul_pot_k);
 
     !> Get the scf hamiltonian. The outputs is ham_bml.
     if (printRank() .eq. 1) then
       write(*,*)"in prg_get_hscf ..."
     endif
     call prg_get_hscf(ham0_bml,over_bml,ham_bml,sy%spindex,hindex,tb%hubbardu,sy%net_charge,&
-      coul_pot_r,coul_pot_k,lt%mdim,lt%threshold)
+         coul_pot_r,coul_pot_k,lt%mdim,lt%threshold)
 
     !> Initialize the orthogonal versions of ham and rho.
     call prg_init_ortho(orthoh_bml,orthop_bml,lt%bml_type,lt%mdim,norb)
 
     !> Orthogonalize the Hamiltonian
-!    if (printRank() .eq. 1) then
-      write(*,*)"in prg_orthogonalize H ..."
-!    endif
+    !    if (printRank() .eq. 1) then
+    write(*,*)"in prg_orthogonalize H ..."
+    !    endif
     call prg_timer_start(ortho_timer)
     call prg_orthogonalize(ham_bml,zmat_bml,orthoh_bml,&
-      lt%threshold,lt%bml_type,lt%verbose)
+         lt%threshold,lt%bml_type,lt%verbose)
     call prg_timer_stop(ortho_timer)
 #ifdef DO_MPI_BLOCK
     call prg_allGatherParallel(orthoh_bml)
@@ -246,7 +246,7 @@ program gpscf
     if (printRank() .eq. 1) then
       call bml_print_matrix("orthoh_bml",orthoh_bml,0,6,0,6)
       call bml_print_matrix("ham_bml",ham_bml,0,6,0,6)
-      call bml_print_matrix("zmat_bml",zmat_bml,0,6,0,6)    
+      call bml_print_matrix("zmat_bml",zmat_bml,0,6,0,6)
     endif
 
     !> Threshold the graph
@@ -260,27 +260,27 @@ program gpscf
     call prg_equalPartition(gp, gsp2%nodesPerPart, norb)
     call prg_timer_stop(part_timer)
 
-!     call prg_timer_start(dyn_timer,"metis+SA")
-!     call metis
-!     call SA         
-!     call prg_timer_start(dyn_timer,1)    
+    !     call prg_timer_start(dyn_timer,"metis+SA")
+    !     call metis
+    !     call SA
+    !     call prg_timer_start(dyn_timer,1)
+
+    !    call prg_timer_start(dyn_timer,"metisSA")
+    !    call system("echo 'hello'")
+    !    call prg_timer_stop(dyn_timer,1)
 
-!    call prg_timer_start(dyn_timer,"metisSA")
-!    call system("echo 'hello'")
-!    call prg_timer_stop(dyn_timer,1)    
-    
     !> Calculate gershgorin bounds
     call bml_gershgorin(orthoh_bml, gbnd)
     gp%mineval = gbnd(1)
-    gp%maxeval = gbnd(2) 
+    gp%maxeval = gbnd(2)
     if (printRank() .eq. 1) then
       write(*,*) "Gershgorin: mineval = ", gbnd(1), " maxeval = ", gbnd(2)
       write(*,*)
     endif
 
     !! Calculate SP2 sequence
     call prg_sp2sequence(gp%pp, gp%maxIter, gp%mineval, gp%maxeval, ehomo, elumo, &
-          gsp2%errlimit)
+         gsp2%errlimit)
     if (printRank() .eq. 1) then
       write(*,*)
       write(*,*) "SP2Sequence: Max iterations = ", gp%maxIter
@@ -290,9 +290,9 @@ program gpscf
     !> Now use the graph-based SP2 algorithm to get the orthogonal Density
     ! matrix.
     call prg_timer_start(graphsp2_timer)
-    
-   call prg_subgraphSP2Loop(orthoh_bml, g_bml, orthop_bml, gp, lt%threshold)
-!    call prg_sp2_alg1_seq(orthoh_bml,orthop_bml,lt%threshold, gp%pp, gp%maxIter, gp%vv)
+
+    call prg_subgraphSP2Loop(orthoh_bml, g_bml, orthop_bml, gp, lt%threshold)
+    !    call prg_sp2_alg1_seq(orthoh_bml,orthop_bml,lt%threshold, gp%pp, gp%maxIter, gp%vv)
 
     call prg_timer_stop(graphsp2_timer)
 #ifdef DO_MPI_BLOCK
@@ -328,7 +328,7 @@ program gpscf
     !> Deprg_orthogonalize orthop_bml to get the density matrix rho_bml.
     call prg_timer_start(deortho_timer)
     call prg_deorthogonalize(orthop_bml,zmat_bml,rho_bml,&
-      lt%threshold,lt%bml_type,lt%verbose)
+         lt%threshold,lt%bml_type,lt%verbose)
     call prg_timer_stop(deortho_timer)
 #ifdef DO_MPI_BLOCK
     call prg_allGatherParallel(rho_bml)
@@ -343,38 +343,38 @@ program gpscf
 
     !> Get the system charges.
     call prg_get_charges(rho_bml,over_bml,hindex,sy%net_charge,tb%numel,&
-      sy%spindex,lt%mdim,lt%threshold)
+         sy%spindex,lt%mdim,lt%threshold)
 
     !if (printRank() .eq. 1) then
-      write(*,*)"Total charge", sum(sy%net_charge(:)),size(sy%net_charge,dim=1)
+    write(*,*)"Total charge", sum(sy%net_charge(:)),size(sy%net_charge,dim=1)
     !endif
 
     call prg_qmixer(sy%net_charge,charges_old,dqin,&
-      dqout,scferror,i,lt%pulaycoeff,lt%mpulay,lt%verbose)
+         dqout,scferror,i,lt%pulaycoeff,lt%mpulay,lt%verbose)
 
     charges_old = sy%net_charge
-    
+
     if (printRank() .eq. 1) then
       write(*,*)"System charges:"
       do j=1,4
         write(*,*)sy%symbol(j),sy%net_charge(j)
       enddo
     endif
-    if(scferror.lt.lt%scftol.and.i.gt.5) then 
+    if(scferror.lt.lt%scftol.and.i.gt.5) then
       if (printRank() .eq. 1) then
         write(*,*)"SCF converged within",i,"steps ..."
         write(*,*)"SCF error =",scferror
       endif
       exit
-    endif 
+    endif
 
   enddo
   !> End of SCF loop.
 
   allocate(eigenvals(norb))
   call prg_get_eigenvalues(ham_bml,eigenvals,lt%verbose)
   call prg_write_tdos(eigenvals, 0.01_dp, 1000, -25.0_dp, 20.0_dp, "dos.dos")
-  
+
   deallocate(gbnd)
 
   call bml_deallocate(ham_bml)