Searched refs:cell_functions (Results 1 – 4 of 4) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_cdft_methods.F | 159 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) [all …]
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H A D | mixed_cdft_methods.F | 3562 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_cdft_methods.F | 158 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 …]
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H A D | mixed_cdft_methods.F | 3554 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 …]
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