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Searched defs:calculate_rho_atom (Results 1 – 2 of 2) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_rho_atom_methods.F112 CHARACTER(len=*), PARAMETER :: routineN = 'calculate_rho_atom', & argument
115 INTEGER :: damax_iso_not0_local, dbmax_iso_not0_local, dmax_iso_not0, handle, i, i1, i2, &
116 iat, iatom, icg, ipgf1, ipgf2, ir, iset1, iset2, iso, iso1, iso1_first, iso1_last, iso2, &
117 iso2_first, iso2_last, isom1, isom2, istat, j, l, l1, l2, l_iso, l_sub, l_sum, lmax12, &
118 lmax_expansion, lmin12, m1, m1s, m2, m2s, max_iso_not0, max_iso_not0_local, max_s_harm, &
119 maxl, maxso, mepos, n1s, n2s, nr, nset, num_pe, size1, size2
121 INTEGER, ALLOCATABLE, DIMENSION(:, :, :) :: cg_list, dacg_list, dbcg_list
123 INTEGER, DIMENSION(:), POINTER :: lmax, lmin, npgf, o2nindex
125 REAL(dp) :: c1, c2, rho_h, rho_s, root_zet12, zet12
126 REAL(dp), ALLOCATABLE, DIMENSION(:) :: dd, erf_zet12, g1, g2, gg0, int1, int2
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_rho_atom_methods.F115 CHARACTER(len=*), PARAMETER :: routineN = 'calculate_rho_atom', & argument
118 INTEGER :: damax_iso_not0_local, dbmax_iso_not0_local, dmax_iso_not0, handle, i, i1, i2, &
119 iat, iatom, icg, ipgf1, ipgf2, ir, iset1, iset2, iso, iso1, iso1_first, iso1_last, iso2, &
120 iso2_first, iso2_last, isom1, isom2, istat, j, l, l1, l2, l_iso, l_sub, l_sum, lmax12, &
121 lmax_expansion, lmin12, m1, m1s, m2, m2s, max_iso_not0, max_iso_not0_local, max_s_harm, &
122 maxl, maxso, mepos, n1s, n2s, nr, nset, num_pe, size1, size2
124 INTEGER, ALLOCATABLE, DIMENSION(:, :, :) :: cg_list, dacg_list, dbcg_list
126 INTEGER, DIMENSION(:), POINTER :: lmax, lmin, npgf, o2nindex
128 REAL(dp) :: c1, c2, rho_h, rho_s, root_zet12, zet12
129 REAL(dp), ALLOCATABLE, DIMENSION(:) :: dd, erf_zet12, g1, g2, gg0, int1, int2
[all …]