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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_cdft_methods.F159 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: cell_functions, ds_dR_i, ds_dR_j, & local
285 ALLOCATE (cell_functions(natom))
308 cell_functions = 1.0_dp
321 cell_functions(iatom) = 0.0_dp
431 cell_functions(iatom) = cell_functions(iatom)*tmp_const
442 cell_functions(jatom) = cell_functions(jatom)*tmp_const
459 dP_i_dRi(:, iatom) = cell_functions(iatom)*dP_i_dRi(:, iatom)
500 cell_functions(iatom) = 0.0_dp
521 cell_functions(group(igroup)%atoms(ip))
526 sum_cell_f_all = sum_cell_f_all + cell_functions(ip)
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H A Dmixed_cdft_methods.F3562 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: cell_functions, distances, ds_dR_i, & local
3618 ALLOCATE (cell_functions(natom), skip_me(natom))
3902 cell_functions = 1.0_dp
3912 cell_functions(iatom) = 0.0_dp
4012 cell_functions(iatom) = cell_functions(iatom)*tmp_const
4021 cell_functions(jatom) = cell_functions(jatom)*tmp_const
4033 dP_i_dRi(:, iatom) = cell_functions(iatom)*dP_i_dRi(:, iatom)
4060 cell_functions(iatom) = 0.0_dp
4078 sum_cell_f_constr = sum_cell_f_constr + cell_functions(catom(ip))* &
4084 sum_cell_f_all = sum_cell_f_all + cell_functions(ip)
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_cdft_methods.F158 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: cell_functions, ds_dR_i, ds_dR_j, & local
284 ALLOCATE (cell_functions(natom))
307 cell_functions = 1.0_dp
320 cell_functions(iatom) = 0.0_dp
430 cell_functions(iatom) = cell_functions(iatom)*tmp_const
441 cell_functions(jatom) = cell_functions(jatom)*tmp_const
458 dP_i_dRi(:, iatom) = cell_functions(iatom)*dP_i_dRi(:, iatom)
499 cell_functions(iatom) = 0.0_dp
520 cell_functions(group(igroup)%atoms(ip))
525 sum_cell_f_all = sum_cell_f_all + cell_functions(ip)
[all …]
H A Dmixed_cdft_methods.F3554 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: cell_functions, distances, ds_dR_i, & local
3610 ALLOCATE (cell_functions(natom), skip_me(natom))
3894 cell_functions = 1.0_dp
3904 cell_functions(iatom) = 0.0_dp
4004 cell_functions(iatom) = cell_functions(iatom)*tmp_const
4013 cell_functions(jatom) = cell_functions(jatom)*tmp_const
4025 dP_i_dRi(:, iatom) = cell_functions(iatom)*dP_i_dRi(:, iatom)
4052 cell_functions(iatom) = 0.0_dp
4070 sum_cell_f_constr = sum_cell_f_constr + cell_functions(catom(ip))* &
4076 sum_cell_f_all = sum_cell_f_all + cell_functions(ip)
[all …]