Home
last modified time | relevance | path

Searched refs:old_hessian (Results 1 – 7 of 7) sorted by relevance

/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/optim/mepgs/
H A Dmepgs_drv.F641 logical old_hessian
655 old_hessian=.false.
658 if (old_hessian) then
1761 logical old_hessian
1775 old_hessian=.false.
1778 if (old_hessian) then
1892 logical old_hessian
1909 old_hessian = .true.
1913 10 old_hessian = .false.
1926 old_hessian = .true.
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/optim/mepgs/
H A Dmepgs_drv.F635 logical old_hessian
649 old_hessian=.false.
652 if (old_hessian) then
1755 logical old_hessian
1769 old_hessian=.false.
1772 if (old_hessian) then
1886 logical old_hessian
1903 old_hessian = .true.
1907 10 old_hessian = .false.
1920 old_hessian = .true.
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/optim/tropt/
H A Dtropt_drv.F389 logical old_hessian
403 old_hessian=.false.
404 if(inhess.ne.1) call tropt_check_hess(nvar, old_hessian)
406 if (old_hessian) then
908 subroutine tropt_check_hess(nvar, old_hessian) argument
915 logical old_hessian
932 old_hessian = .true.
936 10 old_hessian = .false.
949 old_hessian = .true.
953 30 old_hessian = .false.
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/optim/tropt/
H A Dtropt_drv.F389 logical old_hessian
403 old_hessian=.false.
404 if(inhess.ne.1) call tropt_check_hess(nvar, old_hessian)
406 if (old_hessian) then
907 subroutine tropt_check_hess(nvar, old_hessian) argument
914 logical old_hessian
931 old_hessian = .true.
935 10 old_hessian = .false.
948 old_hessian = .true.
952 30 old_hessian = .false.
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/driver/
H A Dopt_drv.F358 logical old_hessian
372 old_hessian=.false.
373 if(inhess.ne.1) call driver_opt_check_hess(nvar, old_hessian)
375 if (old_hessian) then
926 subroutine driver_opt_check_hess(nvar, old_hessian) argument
933 logical old_hessian
948 old_hessian = .true.
952 10 old_hessian = .false.
955 20 call ga_brdcst(323, old_hessian, ma_sizeof(mt_log,1,mt_byte), 0)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/driver/
H A Dopt_drv.F358 logical old_hessian
372 old_hessian=.false.
373 if(inhess.ne.1) call driver_opt_check_hess(nvar, old_hessian)
375 if (old_hessian) then
927 subroutine driver_opt_check_hess(nvar, old_hessian) argument
934 logical old_hessian
949 old_hessian = .true.
953 10 old_hessian = .false.
956 20 call ga_brdcst(323, old_hessian, ma_sizeof(mt_log,1,mt_byte), 0)
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/cdft/
H A Dcdft.py501 self.old_hessian = hess