Remove unused variables, fix compiler warnings, and standardize constants for -pedantic builds by johanneshofmann87 · Pull Request #626 · ALF-QMC/ALF

johanneshofmann87 · 2026-04-01T21:29:56Z

Using the -pedantic and -Wunused-variable flags, various compiler warnings were cleaned up across the codebase.

Unused variables and imports:

Removed unused local variables across 30+ Fortran modules and programs.
Moved MPI/HDF5-only locals (e.g., ierr, loop indices) behind #ifdef _MPI / #ifdef _HDF5 preprocessor guards to avoid warnings in non-MPI/HDF5 builds.
Removed unused imports of pi from Natural_Constants in files where only twopi is actually referenced.

Standardized mathematical and numerical constants:

Extended the Natural_Constants module with pi = acos(-1.d0), twopi, Eps_machine = 1.D-12, Eps_small = 1.D-10, and Eps_convergence = 1.D-6 as a single source of truth.
Replaced all local hardcoded definitions of pi and small tolerance values (e.g., 1.D-10, 1.D-8) across the codebase with imports from Natural_Constants.

Other fixes:

Changed INTENT(IN), target to INTENT(INOUT), target for dummy arguments whose addresses are stored in pointers in observables_mod and DynamicMatrixArray_mod, as required by flang. Added inline comments and updated Doxygen @param tags explaining the rationale.
Fixed spelling in udv_state_mod.F90 warning message: "smalles" → "smallest representable value".

The libqrref files with non-standard complex*16 declarations were intentionally left unchanged.

…y pedantic flag

Copilot

Pull request overview

This PR addresses compiler warnings (notably when building with -pedantic) by cleaning up unused/conditionally-used locals and tightening some constant declarations.

Changes:

Removes unused local variables across multiple Fortran modules/programs.
Moves MPI/HDF5-only locals (e.g., ierr, loop indices) behind preprocessor guards to avoid unused-variable warnings in non-MPI/HDF5 builds.
Converts some literal “constants” to parameter and standardizes a few numeric literals (e.g., 0.01 → 1.d-2), plus minor formatting tweaks.

Reviewed changes

Copilot reviewed 30 out of 30 changed files in this pull request and generated 3 comments.

Show a summary per file

File	Description
Prog/Wrapgr_mod.F90	Removes unused locals in update/sort routines.
Prog/WaveFunction_mod.F90	Drops unused overlap routine locals.
Prog/upgrade_mod.F90	Removes unused `tmp_r` local.
Prog/udv_state_mod.F90	Eliminates unused dummy variable; adjusts `huge/tiny` kind usage; warning message touched region.
Prog/tau_p_mod.F90	Removes unused locals from projector tau routine.
Prog/tau_m_mod.F90	Removes unused locals from finite-T tau routine.
Prog/Set_random_mod.F90	Makes loop index MPI-only to avoid unused warnings without MPI.
Prog/Predefined_Trial_mod.F90	Removes unused locals; standardizes small numeric literals; makes `Test` a parameter.
Prog/Predefined_Obs_mod.F90	Cleans up unused locals; makes small constant a parameter.
Prog/Predefined_Hop_mod.F90	Cleans up unused locals; converts `Zero`/`Test` to parameters in several routines.
Prog/Operator_mod.F90	Makes `Zero` a parameter; guards `ierr` declaration with `#ifdef MPI`.
Prog/observables_mod.F90	Cleans up unused locals; changes lattice/unit-cell dummy intents; removes unused locals in print routines.
Prog/main.F90	Guards HDF5/MPI-only locals (`file_dat`, `Ierr`) to avoid unused warnings.
Prog/Langevin_HMC_mod.F90	Removes unused locals from force routine.
Prog/Hamiltonians/LRC_mod.F90	Removes unused locals; makes a test flag a parameter.
Prog/Hamiltonian_main_mod.F90	Removes unused locals from `Get_Delta_S0_global_base`.
Prog/Global_mod.F90	Removes unused locals in global update/ratio routines.
Prog/Fields_mod.F90	Guards MPI-only locals; removes unused filename variable(s).
Prog/DynamicMatrixArray_mod.F90	Changes dummy intent for stored target object in pushback.
Prog/cgr1_mod.F90	Guards `DLJ` declaration behind stabilization macros.
Libraries/Modules/mpi_shared_mem_mod_v2.F90	Moves MPI-only locals under `#ifdef MPI` in deallocation routine.
Libraries/Modules/maxent_stoch_mod.F90	Standardizes small numeric literals; makes `Test` a parameter; removes unused locals.
Libraries/Modules/entanglement_mod.F90	Reorganizes `First_call` and MPI-guarded declarations to reduce warnings.
Libraries/Modules/alf_hdf5_mod.F90	Adds a non-HDF5 stub module under `#else` and fixes module end formatting.
configure.sh	Adds an example dev-flag line using `-pedantic` (commented).
Analysis/maxent_wrapper_mod.F90	Replaces low-precision `pi` literal; makes `Test` a parameter; makes `Zero` a parameter; minor cleanup.
Analysis/Max_SAC.F90	Removes unused locals; makes `Test` a parameter.
Analysis/cov_tau.F90	Removes unused local; makes `Zero` a parameter.
Analysis/cov_eq.F90	Removes unused locals and allocations; updates related declarations.
Analysis/ana_mod.F90	Removes unused locals in analysis routines.

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Pull request overview

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…les_mod and DynamicMatrixArray_mod Agent-Logs-Url: https://github.com/ALF-QMC/ALF/sessions/299b5004-ab69-41e9-8c94-0780b75987db Co-authored-by: johanneshofmann87 <129625831+johanneshofmann87@users.noreply.github.com>

… Libraries/Modules/mpi_shared_mem_mod_v2.F90

- Replaced hardcoded small values (e.g., 1.D-10, 1.D-8) with Eps_small for better numerical stability across multiple modules including alf_hdf5_mod, fourier_mod, lattices_v3_mod, maxent_mod, and Hamiltonian modules. - Updated calculations involving pi to use twopi for consistency and clarity. - Removed redundant definitions of pi in various modules, ensuring a single source of truth for mathematical constants. - Enhanced convergence checks in maxent_mod to utilize Eps_convergence for improved iterative processes. - Ensured all modules that require these constants now import them from the Natural_Constants module.

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Copilot reviewed 49 out of 49 changed files in this pull request and generated 8 comments.

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johanneshofmann87 · 2026-04-07T12:20:39Z

@copilot apply changes based on the comments in this thread

Agent-Logs-Url: https://github.com/ALF-QMC/ALF/sessions/215b5272-2f97-4b91-8bb8-3a19478fd5bf Co-authored-by: johanneshofmann87 <129625831+johanneshofmann87@users.noreply.github.com>

Copilot · 2026-04-07T12:24:51Z

@copilot apply changes based on the comments in this thread

Done in commit 81e7e68. Removed unused pi imports from all 7 files flagged in the review:

random_wrap_mod.F90: pi removed, kept twopi
lattices_v3_mod.F90: pi removed, kept twopi, Eps_small
Predefined_Hop_mod.F90: pi removed, kept twopi, Eps_small
maxent_stoch_mod.F90: entire Use Natural_Constants, only: pi removed (pi only in commented-out code)
cov_eq.F90: entire Use Natural_Constants, only: pi removed (pi only in commented-out code)
Hamiltonian_KN_Kondo_chain.F90: pi removed, kept twopi
Hamiltonian_Hub_Canonical_mod.F90: pi removed, kept twopi

johanneshofmann87 · 2026-04-07T13:25:25Z

@copilot update the description of this PR to reflect the actual changes implemented here.

Copilot · 2026-04-07T13:28:31Z

@copilot update the description of this PR to reflect the actual changes implemented here.

Updated the PR description to reflect all the changes implemented in this PR, including: unused variable removals, preprocessor-guarded MPI/HDF5 locals, the Natural_Constants module extensions, replacement of hardcoded pi/tolerance values, removal of unused pi imports, and the INTENT(INOUT) changes with rationale comments.

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Removed unused variables and cleaned up declarations:

Removed unused local variables across 30+ Fortran modules and pro` (http block)

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fassaad

There are many changes here, so it would be nice to run as extensive tests as possible.

…f and entanglement_mod.F90

jonasschwab · 2026-05-05T10:51:33Z

I updated the GNU DEVEL config to compile with -pedantic and -Werror (except for libqrref and entanglement_mod) to avoid regressions from the cleanup.

johanneshofmann87 · 2026-05-05T13:32:59Z

@jonasschwab looks like the pgi illegal instructions are back. I only merged with the master to be up-to-date with the base branch...

jonasschwab · 2026-05-05T13:55:25Z

@jonasschwab looks like the pgi illegal instructions are back. I only merged with the master to be up-to-date with the base branch...

Hm, it's very hard to debug if you can't control on which hardware it runs.

jonasschwab · 2026-05-05T15:35:46Z

@jonasschwab looks like the pgi illegal instructions are back. I only merged with the master to be up-to-date with the base branch...

The temporary "fix" that works is to re-build the container images (https://github.com/ALF-QMC/alf-container/actions/workflows/docker-build.yml) and hope that the jobs are picked up by runners wit less "capable" CPUs. I did that now and it worked.

jonasschwab · 2026-05-05T15:42:42Z

Another issue I discovered with test branch: The merge seems to cause significant deviations in the HMC test between master and 625-pedantic-compiler-warnings. We should probably understand these before merging.

Diff on the info files:

$ diff info ../HMC_2/info
34,35c34,35
<  This executable represents commit 3cf85744 of branch 625-pedantic-compiler-warnings.
<   Precision Green  Mean, Max :    2.1781835104644534E-012   2.1878281936116295E-008
---
>  This executable represents commit 3af8e24d of branch master.
>   Precision Green  Mean, Max :    2.0961688165950195E-012   2.8268690221988635E-008
37c37
<   Precision tau    Mean, Max :    4.6370733801731285E-013   1.4929013789077850E-009
---
>   Precision tau    Mean, Max :    5.5154004554221879E-013   2.3485319522453807E-009

Diff on scalar analysis results:

➜  for i in *_scalJ; echo "====== $i =====" && diff $i ../HMC_2/$i
====== Ener_scalJ =====
3c3
<           1 -0.29046023016509910E+001  0.44922555695566906E-001
---
>           1 -0.29132328451038401E+001  0.49448850613298366E-001
====== Kin_scalJ =====
3c3
<           1 -0.50216793578962484E+001  0.83763417025652598E-001
---
>           1 -0.50262407683416050E+001  0.88586516612627550E-001
====== Part_scalJ =====
====== Pot_scalJ =====
3c3
<           1  0.21170770562452557E+001  0.65919629684849157E-001
---
>           1  0.21130079232377659E+001  0.61468578186389795E-001

Parameter file:

&VAR_ham_name
ham_name = "Hubbard"  ! Name of Hamiltonian
/

&VAR_lattice
Model = "Hubbard"  ! Value not relevant
Lattice_type = "N_leg_ladder"  ! 
L1 = 1  ! Length in direction a_1
L2 = 6  ! Length in direction a_2
/

&VAR_Model_Generic
N_SUN = 2  ! Number of colors
N_FL = 1  ! Number of flavors
Phi_X = 0.0d0  ! Twist along the L_1 direction, in units of the flux quanta
Phi_Y = 0.0d0  ! Twist along the L_2 direction, in units of the flux quanta
Bulk = .T.  ! Twist as a vector potential (.T.), or at the boundary (.F.)
N_Phi = 0  ! Total number of flux quanta traversing the lattice
Dtau = 0.1d0  ! Thereby Ltrot=Beta/dtau
Beta = 4.0d0  ! Inverse temperature
Checkerboard = .T.  ! Whether checkerboard decomposition is used
Symm = .T.  ! Whether symmetrization takes place
Projector = .F.  ! Whether the projective algorithm is used
Theta = 10.0d0  ! Projection parameter
/

&VAR_Hubbard
ham_T = 1.0d0  ! Hopping parameter
Ham_chem = 0.0d0  ! Chemical potential
Ham_U = 4.0d0  ! Hubbard interaction
ham_T2 = 1.0d0  ! For bilayer systems
Ham_U2 = 4.0d0  ! For bilayer systems
ham_Tperp = 1.0d0  ! For bilayer systems
ham_h0 = 0.0d0  ! Pinning field strength. Local magnetic field on site i=0, orbital=1
Mz = .T.  ! When true, sets the M_z-Hubbard model: Nf=2, demands that N_sun is even, HS field couples to the z-component of magnetization; otherwise, HS field couples to the density
Continuous = .T.  ! Uses (T: continuous; F: discrete) HS transformation
/

&VAR_QMC
CPU_MAX = 0.0d0  ! Code stops after CPU_MAX hours, if 0 or not specified, the code stops after Nbin bins
Delta_t_Langevin_HMC = 0.1d0  ! Time step for Langevin or HMC
Global_moves = .F.  ! Allows for global moves in space and time.
Global_tau_moves = .F.  ! Allows for global moves on a single time slice.
HMC = .T.  ! HMC update
LOBS_EN = 0  ! End measurements at time slice LOBS_EN
LOBS_ST = 0  ! Start measurements at time slice LOBS_ST
sequential = .F.  ! Conventional updating scheme
Langevin = .F.  ! Langevin update
Leapfrog_steps = 50  ! Number of leapfrog iterations
N_HMC_sweeps = 1  ! Number of HMC sweeps
Amplitude = 1.0d0  ! Width of the box distribution for update of type t=3,4 fields.  Defaults  to 1.0.
Ltau = 1  ! 1 to calculate time-displaced Green functions; 0 otherwise.
Max_Force = 5.0d0  ! Max Force for Langevin
N_global = 1  ! Number of global moves per sweep.
N_global_tau = 1  ! Number of global moves that will be carried out on a single time slice.
Nbin = 5  ! Number of bins.
Nsweep = 20  ! Number of sweeps per bin.
Nt_sequential_end = -1  ! 
Nt_sequential_start = 0  ! 
Nwrap = 10  ! Stabilization. Green functions will be computed from scratch after each time interval Nwrap*Dtau.
Propose_S0 = .F.  ! Proposes single spin flip moves with probability exp(-S0).
/

johanneshofmann87 · 2026-05-05T15:45:55Z

Another issue I discovered with test branch: The merge seems to cause significant deviations in the HMC test between master and 625-pedantic-compiler-warnings. We should probably understand these before merging.

Diff on the info files:

$ diff info ../HMC_2/info
34,35c34,35
<  This executable represents commit 3cf85744 of branch 625-pedantic-compiler-warnings.
<   Precision Green  Mean, Max :    2.1781835104644534E-012   2.1878281936116295E-008
---
>  This executable represents commit 3af8e24d of branch master.
>   Precision Green  Mean, Max :    2.0961688165950195E-012   2.8268690221988635E-008
37c37
<   Precision tau    Mean, Max :    4.6370733801731285E-013   1.4929013789077850E-009
---
>   Precision tau    Mean, Max :    5.5154004554221879E-013   2.3485319522453807E-009

Diff on scalar analysis results:

➜  for i in *_scalJ; echo "====== $i =====" && diff $i ../HMC_2/$i
====== Ener_scalJ =====
3c3
<           1 -0.29046023016509910E+001  0.44922555695566906E-001
---
>           1 -0.29132328451038401E+001  0.49448850613298366E-001
====== Kin_scalJ =====
3c3
<           1 -0.50216793578962484E+001  0.83763417025652598E-001
---
>           1 -0.50262407683416050E+001  0.88586516612627550E-001
====== Part_scalJ =====
====== Pot_scalJ =====
3c3
<           1  0.21170770562452557E+001  0.65919629684849157E-001
---
>           1  0.21130079232377659E+001  0.61468578186389795E-001

Parameter file:

&VAR_ham_name
ham_name = "Hubbard"  ! Name of Hamiltonian
/

&VAR_lattice
Model = "Hubbard"  ! Value not relevant
Lattice_type = "N_leg_ladder"  ! 
L1 = 1  ! Length in direction a_1
L2 = 6  ! Length in direction a_2
/

&VAR_Model_Generic
N_SUN = 2  ! Number of colors
N_FL = 1  ! Number of flavors
Phi_X = 0.0d0  ! Twist along the L_1 direction, in units of the flux quanta
Phi_Y = 0.0d0  ! Twist along the L_2 direction, in units of the flux quanta
Bulk = .T.  ! Twist as a vector potential (.T.), or at the boundary (.F.)
N_Phi = 0  ! Total number of flux quanta traversing the lattice
Dtau = 0.1d0  ! Thereby Ltrot=Beta/dtau
Beta = 4.0d0  ! Inverse temperature
Checkerboard = .T.  ! Whether checkerboard decomposition is used
Symm = .T.  ! Whether symmetrization takes place
Projector = .F.  ! Whether the projective algorithm is used
Theta = 10.0d0  ! Projection parameter
/

&VAR_Hubbard
ham_T = 1.0d0  ! Hopping parameter
Ham_chem = 0.0d0  ! Chemical potential
Ham_U = 4.0d0  ! Hubbard interaction
ham_T2 = 1.0d0  ! For bilayer systems
Ham_U2 = 4.0d0  ! For bilayer systems
ham_Tperp = 1.0d0  ! For bilayer systems
ham_h0 = 0.0d0  ! Pinning field strength. Local magnetic field on site i=0, orbital=1
Mz = .T.  ! When true, sets the M_z-Hubbard model: Nf=2, demands that N_sun is even, HS field couples to the z-component of magnetization; otherwise, HS field couples to the density
Continuous = .T.  ! Uses (T: continuous; F: discrete) HS transformation
/

&VAR_QMC
CPU_MAX = 0.0d0  ! Code stops after CPU_MAX hours, if 0 or not specified, the code stops after Nbin bins
Delta_t_Langevin_HMC = 0.1d0  ! Time step for Langevin or HMC
Global_moves = .F.  ! Allows for global moves in space and time.
Global_tau_moves = .F.  ! Allows for global moves on a single time slice.
HMC = .T.  ! HMC update
LOBS_EN = 0  ! End measurements at time slice LOBS_EN
LOBS_ST = 0  ! Start measurements at time slice LOBS_ST
sequential = .F.  ! Conventional updating scheme
Langevin = .F.  ! Langevin update
Leapfrog_steps = 50  ! Number of leapfrog iterations
N_HMC_sweeps = 1  ! Number of HMC sweeps
Amplitude = 1.0d0  ! Width of the box distribution for update of type t=3,4 fields.  Defaults  to 1.0.
Ltau = 1  ! 1 to calculate time-displaced Green functions; 0 otherwise.
Max_Force = 5.0d0  ! Max Force for Langevin
N_global = 1  ! Number of global moves per sweep.
N_global_tau = 1  ! Number of global moves that will be carried out on a single time slice.
Nbin = 5  ! Number of bins.
Nsweep = 20  ! Number of sweeps per bin.
Nt_sequential_end = -1  ! 
Nt_sequential_start = 0  ! 
Nwrap = 10  ! Stabilization. Green functions will be computed from scratch after each time interval Nwrap*Dtau.
Propose_S0 = .F.  ! Proposes single spin flip moves with probability exp(-S0).
/

I noticed that as well and agree that we should identify where this is coming from. @jonasschwab

fassaad

I cannot go through all the changes. As far as I recall Jonas or Johannes did some extensive automatic checks, and all seemed to work out. There was one exception, but the issue was the art coding of pi=3.1415927 instead of pi = acos(-1.d0) when drawing normal distributed random numbers. Is my recollection correct? If so we can merge.

johanneshofmann87 · 2026-06-03T17:02:31Z

@fassaad @jonasschwab I fixed the merge conflicts, the pipeline is running but should pass now, and auto-merge is enabled. Can one of you quickly approve the merge, please?

removing unused variables and take care of other warnings triggered b…

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…y pedantic flag

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Pedantic compiler warnings #625

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Merge branch 'master' into 625-pedantic-compiler-warnings

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jonasschwab and others added 4 commits April 3, 2026 15:48

Define pi and some accurences of Zero as constants

3dd086f

Remove unused variables in Libraries/Modules/entanglement_mod.F90 and…

586c2d0

… Libraries/Modules/mpi_shared_mem_mod_v2.F90

Remove further unused variables

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Remove unused pi imports from Natural_Constants in 7 files

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Copilot AI changed the title ~~removing unused variables and take care of other warnings triggered b…~~ Remove unused variables, fix compiler warnings, and standardize constants for -pedantic builds Apr 7, 2026

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configure.sh DEVEL: Compile with -pedantic -Werror except for libqrre…

bb8977f

…f and entanglement_mod.F90

jonasschwab dismissed fassaad’s stale review via bb8977f April 30, 2026 16:08

Fix compilation of entanglement_mod

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Merge branch 'master' into 625-pedantic-compiler-warnings

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Hop_mod: Remove unused variable 'Zero'

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Hop_mod: Remove unused module 'Natural_Constants'

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Comment thread Libraries/Modules/random_wrap_mod.F90

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Merge branch 'master' into 625-pedantic-compiler-warnings

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fix another constant (1.d-12 to ems_machine) introduced by merge

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johanneshofmann87 enabled auto-merge June 3, 2026 16:52

fix tests (pi now imported via maxent wrapper module)

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johanneshofmann87 merged commit fd52897 into master Jun 3, 2026
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johanneshofmann87 commented Apr 1, 2026 •

edited by Copilot AI

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Copilot AI commented Apr 7, 2026 •

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