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Fix/segfault hamiltonian get hr #469

Merged
merged 6 commits into from
Feb 16, 2024
Merged

Fix/segfault hamiltonian get hr #469

merged 6 commits into from
Feb 16, 2024

Commits on Feb 16, 2024

  1. Allocating the arrays eigval_opt, eigval2 and utmp in the RAM. 

    i.e., after the variable declaration. This is needed to avoid
allocation on stack if the intel compiler is used, causing segmentation
fault for large systems. see issue wannier-developers#439.
    @mikibonacci @JeromeCCP9
    mikibonacci authored and JeromeCCP9 committed Feb 16, 2024
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  2. This commit optimize the allocation of eigval_opt, utmp and eigval2, … 

    …used in

the hamiltonian.F90 file. Basically the eigval_opt, utmp variable are
allocated only if have_disentangle is true.
    @mikibonacci @JeromeCCP9
    mikibonacci authored and JeromeCCP9 committed Feb 16, 2024
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  3. adding dimension hint as a comment for eigval_opt, eigval2 and utmp 

    in hamiltonian.F90
    @mikibonacci @JeromeCCP9
    mikibonacci authored and JeromeCCP9 committed Feb 16, 2024
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  4. making allocatable, in the routine sitesym_dis_extract_symmetry (site… 

    …sym.F90), the following variables:

umatnew, ZU, deltaU, carr. This is in direction of issue wannier-developers#439.
    @mikibonacci @JeromeCCP9
    mikibonacci authored and JeromeCCP9 committed Feb 16, 2024
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  5. pre-commit fix

    @mikibonacci @JeromeCCP9
    mikibonacci authored and JeromeCCP9 committed Feb 16, 2024
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  6. adding the deallocation of variables 

    - eigval2, eigval_opt, utmp in hamiltonian_get_hr
- umatnew, ZU, deltaU, carr in sitesym_dis_extract_symmetry

also, I moved the eigval2 allocation after the *if (ham_logical%have_ham_k) go to 100* line, because
if we go to 100, we do not need the eigval2 variale
    @mikibonacci @JeromeCCP9
    mikibonacci authored and JeromeCCP9 committed Feb 16, 2024
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