Resolve "implement Hamiltonian variables check" by ALF-Import-Bot · Pull Request #564 · ALF-QMC/ALF

I created a separate file QMC_runtime_var, which is used by main and can also be accessed by Hamiltonian_##NAME##_smod (or any other file) to read QMC variables.

As of now, if, for example, a Hamiltonian does not support the sequential update scheme, yet "Sequential": true is set (using pyalf notation), one should add the following lines to Hamiltonian_##NAME##_smod.F90:

Subroutine Ham_Set
    Use QMC_runtime_var

    ...

    if (Sequential) then
        Write(error_unit,*) 'Sequential update scheme not applicable to the Hamiltonian_##NAME##'
        CALL Terminate_on_error(ERROR_GENERIC, __FILE__, __LINE__)
    endif

    ...
end Subroutine Ham_Set

This is not the most elegant solution, as it raises an error only when calling .run(), but I do not think we can overcome this (as the filename suggest, we are dealing with runtime variables and, even if in this case one could stop the code at compile time already, this would imply a mix of the two types).

ALF-Import-Bot · 2025-12-30T13:43:21Z

In GitLab by @lstocker on Aug 4, 2025, 14:00 UTC:

added 1 commit

dae2aca - Revert "rename MC_var -> QMC_var"

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ALF-Import-Bot · 2025-12-30T13:43:24Z

In GitLab by @lstocker on Aug 4, 2025, 14:08 UTC:

added 1 commit

1b873a2 - rename MC_runtime_var -> QMC_runtime_var

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ALF-Import-Bot · 2025-12-30T13:43:27Z

In GitLab by @Jonas_schwab on Aug 5, 2025, 08:59 UTC:

I would move the reading and MPI broadcast of the variables to the module. This will clean up main.F90 a bit.

For added cleanliness, one could even make most of the variables private and access them via getters, e.g. functions like get_sequential().

ALF-Import-Bot · 2025-12-30T13:43:30Z

Discussion in GitLab:

In GitLab by @Jonas_schwab on Aug 5, 2025, 09:08 UTC:

Should we move all these variable in there? Giving the Hamiltonian access to so many variables opens avenues for breaking backwards compatibility and additional ways for user to shoot themselves in the foot. Especially things like Stab_nt and udvst are probably better kept for internal use.

There are also a few things that don't belong in such a big scope, like ierr and toggle. I suppose they're mainly there because of the early state of this draft.

In GitLab by @johanneshofmann87 on Aug 5, 2025, 09:28 UTC:

Yes, this is a very early stage of the draft.

ALF-Import-Bot · 2025-12-30T13:43:33Z

In GitLab by @johanneshofmann87 on Aug 5, 2025, 09:26 UTC:

@Jonas_schwab and @lstocker ,
We can probably be a little bit more selective and focus on actual QMC setting variables. I wouldn't mind to make some variables private, but one of the ideas is that we can get access to them from within the model. In some special implementations, for example, sequential updates are no longer allowed and should be disabled. In the past, I was then just not allocating some Operator members or used other "hacks" to trigger segmentation faults. While this worked for me and I could recall what was going on, this is a pretty dirty workaround and not maintainable in the long run.
So we would have to provide "get" and "set" routines.
@lstocker : I'll mark some of the variables as comments in the source code changes section.

ALF-Import-Bot · 2025-12-30T13:43:36Z

Prog/QMC_runtime_var_mod.F90

+
+
+        !  Space for reading in Langevin & HMC  parameters
+        Logical                      :: Langevin,  HMC


In GitLab by @johanneshofmann87 on Aug 5, 2025, 09:37 UTC:

Primarily, these variables of this namelist (and potential dependencies) are settings in the parameter file and should be in this new module

ALF-Import-Bot · 2025-12-30T13:43:40Z

Prog/QMC_runtime_var_mod.F90

+
+        NAMELIST /VAR_HAM_NAME/ ham_name
+
+        !  General


In GitLab by @johanneshofmann87 on Aug 5, 2025, 09:37 UTC:

these general variables can likely remain in main and don't need to become "global" variables. The only variable that could be kept in this new module is Mc_step_weight, but I'm not sure yet.

In GitLab by @lstocker on Aug 6, 2025, 15:07 UTC:

changed this line in version 5 of the diff

In GitLab by @lstocker on Aug 6, 2025, 15:08 UTC:

See latest commit.

ALF-Import-Bot · 2025-12-30T13:43:48Z

In GitLab by @johanneshofmann87 on Aug 5, 2025, 09:37 UTC:

left review comments

ALF-Import-Bot · 2025-12-30T13:43:51Z

In GitLab by @lstocker on Aug 6, 2025, 15:07 UTC:

added 2 commits

73ecab1 - reorder QMC_runtime_var_mod.mod alphabetically
3395d20 - move runtime initialization and broadcast to QMC_runtime_var_mod

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ALF-Import-Bot · 2025-12-30T13:43:54Z

In GitLab by @lstocker on Aug 7, 2025, 14:21 UTC:

added 1 commit

940d96f - fix mpi variable init and moving var to main

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ALF-Import-Bot · 2025-12-30T13:43:57Z

In GitLab by @lstocker on Aug 8, 2025, 09:07 UTC:

added 1 commit

86ee3a0 - fix missing broadcasting of runtime variables

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ALF-Import-Bot · 2025-12-30T13:44:00Z

In GitLab by @lstocker on Aug 15, 2025, 14:03 UTC:

added 1 commit

a5d09b1 - move parts of warnings for schemes/variables incompatibility to QMC_runtime_var

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ALF-Import-Bot · 2025-12-30T13:44:03Z

In GitLab by @lstocker on Aug 18, 2025, 08:47 UTC:

added 1 commit

dedfb0f - fix non-initialized variable for tempering

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ALF-Import-Bot · 2025-12-30T13:44:06Z

In GitLab by @lstocker on Aug 20, 2025, 11:05 UTC:

added 1 commit

ccee745 - declare LOBS_ST, LOBS_EN as inout variables for related subroutine

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ALF-Import-Bot · 2025-12-30T13:44:09Z

In GitLab by @lstocker on Aug 20, 2025, 11:34 UTC:

added 1 commit

d803a2d - remove redefinition of LOBS_EN, LOBS_ST

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ALF-Import-Bot · 2025-12-30T13:44:13Z

In GitLab by @johanneshofmann87 on Sep 12, 2025, 14:03 UTC:

added 2 commits

7c57897 - moving Nbins_eff back to main, putting tempering settings in new module
070b85d - Merge branch '316-implement-hamiltonian-variables-check' of...

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ALF-Import-Bot · 2025-12-30T13:44:15Z

In GitLab by @johanneshofmann87 on Sep 12, 2025, 14:05 UTC:

@lstocker I have slightly modified your version. Let me know what you think, otherwise I would be ready to start the integration process by asking Jonas for his input :)

ALF-Import-Bot · 2025-12-30T13:44:18Z

In GitLab by @lstocker on Sep 12, 2025, 14:24 UTC:

Looks good to me, go ahead!

ALF-Import-Bot · 2025-12-30T13:44:21Z

In GitLab by @johanneshofmann87 on Sep 12, 2025, 14:42 UTC:

marked this merge request as ready

ALF-Import-Bot · 2025-12-30T13:44:25Z

In GitLab by @johanneshofmann87 on Sep 12, 2025, 14:42 UTC:

approved this merge request

ALF-Import-Bot · 2025-12-30T13:44:27Z

In GitLab by @johanneshofmann87 on Sep 12, 2025, 14:43 UTC:

requested review from @johanneshofmann87 and removed approval

ALF-Import-Bot · 2025-12-30T13:44:30Z

In GitLab by @johanneshofmann87 on Sep 12, 2025, 14:43 UTC:

requested review from @Jonas_schwab and removed review request for @johanneshofmann87

ALF-Import-Bot · 2025-12-30T13:44:33Z

Discussion in GitLab:

In GitLab by @Jonas_schwab on Sep 23, 2025, 11:28 UTC:

Looks good to me. Though, I would also move the reading of VAR_QMC into the module (Along with ham_name, since otherwise this would make it more complicated again.). I can do that if you want.

In GitLab by @johanneshofmann87 on Sep 23, 2025, 11:32 UTC:

Sure, please feel free to go ahead. I was considering it at some point as well.

In GitLab by @Jonas_schwab on Sep 23, 2025, 12:45 UTC:

Done.

I've also moved Isize, Irank, Irank_g, Isize_g, color, key, igroup into the module. Though if I think about it now, it's not so clean. I'll probably revert that.

In GitLab by @lstocker on Sep 23, 2025, 13:11 UTC:

I initially did the same. But after discussing with Johannes, we concluded that keeping them in the main is the better option.

ALF-Import-Bot · 2025-12-30T13:44:36Z

In GitLab by @Jonas_schwab on Sep 23, 2025, 12:31 UTC:

added 1 commit

281ef69 - Moved reading of VAR_QMC and ham_name into QMC_runtime_var_mod

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ALF-Import-Bot · 2025-12-30T13:44:39Z

In GitLab by @Jonas_schwab on Sep 23, 2025, 12:35 UTC:

added 1 commit

24db0d3 - main.F90: Remove unused variables

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ALF-Import-Bot · 2025-12-30T13:44:42Z

In GitLab by @Jonas_schwab on Sep 23, 2025, 13:26 UTC:

added 1 commit

0ea3191 - Move MPI variables back to main.F90

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ALF-Import-Bot · 2025-12-30T13:44:45Z

In GitLab by @Jonas_schwab on Sep 23, 2025, 14:42 UTC:

approved this merge request

ALF-Import-Bot · 2025-12-30T13:44:48Z

In GitLab by @johanneshofmann87 on Sep 29, 2025, 12:52 UTC:

resolved all threads

ALF-Import-Bot · 2025-12-30T13:44:51Z

In GitLab by @fassaad on Sep 29, 2025, 13:01 UTC:

This is of course much cleaner. Have we really checked all the environment variables?

ALF-Import-Bot · 2025-12-30T13:44:54Z

In GitLab by @fassaad on Oct 28, 2025, 15:56 UTC:

Put a lock on the variables. You can only change the variable once. Setters and getters. Variables have to be private, and write routines to update them. These routines can issue warnings!

ALF-Import-Bot · 2025-12-30T13:44:57Z

In GitLab by @Jonas_schwab on Oct 28, 2025, 18:33 UTC:

added 1 commit

db8a6242 - runtime_error_mod: Use setters and getters

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ALF-Import-Bot · 2025-12-30T13:45:00Z

In GitLab by @Jonas_schwab on Oct 28, 2025, 18:41 UTC:

added 1 commit

0344a07 - QMC_runtime_var: Use setters and getters

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ALF-Import-Bot · 2025-12-30T13:45:03Z

In GitLab by @Jonas_schwab on Oct 28, 2025, 18:42 UTC:

I took the liberty to add setters and getters (with a little help from ChatGPT).

We could now add something like a bool allow_override_var.

ALF-Import-Bot · 2025-12-30T13:45:06Z

In GitLab by @Jonas_schwab on Oct 28, 2025, 18:45 UTC:

added 76 commits

0344a07...a5e4c2f - 75 commits from branch master
d5b856b - Merge branch 'master' into 316-implement-hamiltonian-variables-check

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lidiastocker and others added 19 commits August 4, 2025 15:24

runtime variables on separatedfile

6c31326

rename MC_var -> QMC_var

9941d91

Revert "rename MC_var -> QMC_var"

dae2aca

This reverts commit 9941d91

rename MC_runtime_var -> QMC_runtime_var

1b873a2

reorder QMC_runtime_var_mod.mod alphabetically

73ecab1

move runtime initialization and broadcast to QMC_runtime_var_mod

3395d20

fix mpi variable init and moving var to main

940d96f

fix missing broadcasting of runtime variables

86ee3a0

move parts of warnings for schemes/variables incompatibility to QMC_r…

a5d09b1

…untime_var

fix non-initialized variable for tempering

dedfb0f

declare LOBS_ST, LOBS_EN as inout variables for related subroutine

ccee745

remove redefinition of LOBS_EN, LOBS_ST

d803a2d

moving Nbins_eff back to main, putting tempering settings in new module

7c57897

Merge branch '316-implement-hamiltonian-variables-check' of git.physi…

070b85d

…k.uni-wuerzburg.de:ALF/ALF into 316-implement-hamiltonian-variables-check

Moved reading of VAR_QMC and ham_name into QMC_runtime_var_mod

281ef69

main.F90: Remove unused variables

24db0d3

Move MPI variables back to main.F90

0ea3191

QMC_runtime_var: Use setters and getters

0344a07

Merge branch 'master' into 316-implement-hamiltonian-variables-check

d5b856b

ALF-Import-Bot added the gitlab merge request label Dec 30, 2025

ALF-Import-Bot commented Dec 30, 2025

View reviewed changes



		! Space for reading in Langevin & HMC parameters
		Logical :: Langevin, HMC

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