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Searched refs:reallocate (Results 1 – 25 of 2665) sorted by relevance

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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dtopology_xtl.F37 USE memory_utilities, ONLY: reallocate
109 CALL reallocate(atom_info%resid, 1, nblock)
111 CALL reallocate(atom_info%r, 1, 3, 1, nblock)
112 CALL reallocate(atom_info%atm_mass, 1, nblock)
114 CALL reallocate(atom_info%occup, 1, nblock)
115 CALL reallocate(atom_info%beta, 1, nblock)
317 CALL reallocate(atom_info%resid, 1, natom)
319 CALL reallocate(atom_info%r, 1, 3, 1, natom)
320 CALL reallocate(atom_info%atm_mass, 1, natom)
322 CALL reallocate(atom_info%occup, 1, natom)
[all …]
H A Dtopology_cp2k.F32 USE memory_utilities, ONLY: reallocate
123 CALL reallocate(atom_info%resid, 1, newsize)
125 CALL reallocate(atom_info%r, 1, 3, 1, newsize)
126 CALL reallocate(atom_info%atm_mass, 1, newsize)
128 CALL reallocate(atom_info%occup, 1, newsize)
129 CALL reallocate(atom_info%beta, 1, newsize)
214 CALL reallocate(atom_info%resid, 1, natom)
216 CALL reallocate(atom_info%r, 1, 3, 1, natom)
217 CALL reallocate(atom_info%atm_mass, 1, natom)
219 CALL reallocate(atom_info%occup, 1, natom)
[all …]
H A Dtopology_gromos.F160 CALL reallocate(namearray1, 1, ntype)
176 CALL reallocate(namearray2, 1, ntype)
510 CALL reallocate(na, 1, natom)
511 CALL reallocate(am, 1, natom)
512 CALL reallocate(ac, 1, natom)
529 CALL reallocate(ba, 1, ncon)
530 CALL reallocate(bb, 1, ncon)
675 CALL reallocate(atom_info%beta, 1, nblock)
731 CALL reallocate(velocity, 1, 3, 1, natom)
769 CALL reallocate(atom_info%resid, 1, natom)
[all …]
H A Dtopology_cif.F40 USE memory_utilities, ONLY: reallocate
122 CALL reallocate(atom_info%resid, 1, nblock)
124 CALL reallocate(atom_info%r, 1, 3, 1, nblock)
125 CALL reallocate(atom_info%atm_mass, 1, nblock)
127 CALL reallocate(atom_info%occup, 1, nblock)
128 CALL reallocate(atom_info%beta, 1, nblock)
346 CALL reallocate(atom_info%resid, 1, natom)
348 CALL reallocate(atom_info%r, 1, 3, 1, natom)
349 CALL reallocate(atom_info%atm_mass, 1, natom)
351 CALL reallocate(atom_info%occup, 1, natom)
[all …]
H A Dtopology_amber.F138 CALL reallocate(atom_info%id_molname, 1, natom)
140 CALL reallocate(atom_info%resid, 1, natom)
142 CALL reallocate(atom_info%r, 1, 3, 1, natom)
143 CALL reallocate(atom_info%atm_mass, 1, natom)
145 CALL reallocate(atom_info%occup, 1, natom)
146 CALL reallocate(atom_info%beta, 1, natom)
213 CALL reallocate(velocity, 1, 3, 1, natom)
766 CALL reallocate(conn_info%impr_a, 1, 0)
767 CALL reallocate(conn_info%impr_b, 1, 0)
768 CALL reallocate(conn_info%impr_c, 1, 0)
[all …]
H A Dtopology_pdb.F126 CALL reallocate(atom_info%id_molname, 1, nblock)
128 CALL reallocate(atom_info%resid, 1, nblock)
130 CALL reallocate(atom_info%r, 1, 3, 1, nblock)
131 CALL reallocate(atom_info%atm_mass, 1, nblock)
133 CALL reallocate(atom_info%occup, 1, nblock)
134 CALL reallocate(atom_info%beta, 1, nblock)
248 CALL reallocate(atom_info%resid, 1, natom)
250 CALL reallocate(atom_info%r, 1, 3, 1, natom)
251 CALL reallocate(atom_info%atm_mass, 1, natom)
253 CALL reallocate(atom_info%occup, 1, natom)
[all …]
H A Dforce_fields_ext.F42 USE memory_utilities, ONLY: reallocate
127 CALL reallocate(namearray, 1, ntype)
145 CALL reallocate(gro_info%solvent_k, 1, ncon)
146 CALL reallocate(gro_info%solvent_r0, 1, ncon)
165 CALL reallocate(gro_info%bond_k, 1, ntype)
166 CALL reallocate(gro_info%bond_r0, 1, ntype)
189 CALL reallocate(gro_info%bend_k, 1, ntype)
216 CALL reallocate(gro_info%impr_k, 1, ntype)
217 CALL reallocate(gro_info%impr_phi0, 1, ntype)
235 CALL reallocate(gro_info%torsion_k, 1, ntype)
[all …]
H A Dtopology_multiple_unit_cell.F20 USE memory_utilities, ONLY: reallocate
85 CALL reallocate(topology%atom_info%id_molname, 1, natoms)
86 CALL reallocate(topology%atom_info%id_resname, 1, natoms)
87 CALL reallocate(topology%atom_info%resid, 1, natoms)
88 CALL reallocate(topology%atom_info%id_atmname, 1, natoms)
89 CALL reallocate(topology%atom_info%r, 1, 3, 1, natoms)
90 CALL reallocate(topology%atom_info%atm_mass, 1, natoms)
91 CALL reallocate(topology%atom_info%atm_charge, 1, natoms)
92 CALL reallocate(topology%atom_info%occup, 1, natoms)
93 CALL reallocate(topology%atom_info%beta, 1, natoms)
[all …]
H A Dxray_diffraction.F205 CALL reallocate(q_shell, 1, nblock)
206 CALL reallocate(ng_shell, 1, nblock)
236 CALL reallocate(q_shell, 1, nshell)
238 CALL reallocate(fmin, 1, nshell)
239 CALL reallocate(fmax, 1, nshell)
240 CALL reallocate(fsum, 1, nshell)
241 CALL reallocate(f2sum, 1, nshell)
242 CALL reallocate(f4sum, 1, nshell)
371 CALL reallocate(fmin, 1, nshell)
372 CALL reallocate(fmax, 1, nshell)
[all …]
H A Dtopology_xyz.F23 USE memory_utilities, ONLY: reallocate
93 CALL reallocate(atom_info%id_molname, 1, natom)
94 CALL reallocate(atom_info%id_resname, 1, natom)
95 CALL reallocate(atom_info%resid, 1, natom)
96 CALL reallocate(atom_info%id_atmname, 1, natom)
97 CALL reallocate(atom_info%r, 1, 3, 1, natom)
98 CALL reallocate(atom_info%atm_mass, 1, natom)
99 CALL reallocate(atom_info%atm_charge, 1, natom)
100 CALL reallocate(atom_info%occup, 1, natom)
101 CALL reallocate(atom_info%beta, 1, natom)
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dtopology_xtl.F37 USE memory_utilities, ONLY: reallocate
109 CALL reallocate(atom_info%resid, 1, nblock)
111 CALL reallocate(atom_info%r, 1, 3, 1, nblock)
112 CALL reallocate(atom_info%atm_mass, 1, nblock)
114 CALL reallocate(atom_info%occup, 1, nblock)
115 CALL reallocate(atom_info%beta, 1, nblock)
317 CALL reallocate(atom_info%resid, 1, natom)
319 CALL reallocate(atom_info%r, 1, 3, 1, natom)
320 CALL reallocate(atom_info%atm_mass, 1, natom)
322 CALL reallocate(atom_info%occup, 1, natom)
[all …]
H A Dtopology_cp2k.F32 USE memory_utilities, ONLY: reallocate
123 CALL reallocate(atom_info%resid, 1, newsize)
125 CALL reallocate(atom_info%r, 1, 3, 1, newsize)
126 CALL reallocate(atom_info%atm_mass, 1, newsize)
128 CALL reallocate(atom_info%occup, 1, newsize)
129 CALL reallocate(atom_info%beta, 1, newsize)
214 CALL reallocate(atom_info%resid, 1, natom)
216 CALL reallocate(atom_info%r, 1, 3, 1, natom)
217 CALL reallocate(atom_info%atm_mass, 1, natom)
219 CALL reallocate(atom_info%occup, 1, natom)
[all …]
H A Dtopology_gromos.F160 CALL reallocate(namearray1, 1, ntype)
176 CALL reallocate(namearray2, 1, ntype)
510 CALL reallocate(na, 1, natom)
511 CALL reallocate(am, 1, natom)
512 CALL reallocate(ac, 1, natom)
529 CALL reallocate(ba, 1, ncon)
530 CALL reallocate(bb, 1, ncon)
675 CALL reallocate(atom_info%beta, 1, nblock)
731 CALL reallocate(velocity, 1, 3, 1, natom)
769 CALL reallocate(atom_info%resid, 1, natom)
[all …]
H A Dtopology_cif.F40 USE memory_utilities, ONLY: reallocate
122 CALL reallocate(atom_info%resid, 1, nblock)
124 CALL reallocate(atom_info%r, 1, 3, 1, nblock)
125 CALL reallocate(atom_info%atm_mass, 1, nblock)
127 CALL reallocate(atom_info%occup, 1, nblock)
128 CALL reallocate(atom_info%beta, 1, nblock)
346 CALL reallocate(atom_info%resid, 1, natom)
348 CALL reallocate(atom_info%r, 1, 3, 1, natom)
349 CALL reallocate(atom_info%atm_mass, 1, natom)
351 CALL reallocate(atom_info%occup, 1, natom)
[all …]
H A Dtopology_amber.F138 CALL reallocate(atom_info%id_molname, 1, natom)
140 CALL reallocate(atom_info%resid, 1, natom)
142 CALL reallocate(atom_info%r, 1, 3, 1, natom)
143 CALL reallocate(atom_info%atm_mass, 1, natom)
145 CALL reallocate(atom_info%occup, 1, natom)
146 CALL reallocate(atom_info%beta, 1, natom)
213 CALL reallocate(velocity, 1, 3, 1, natom)
766 CALL reallocate(conn_info%impr_a, 1, 0)
767 CALL reallocate(conn_info%impr_b, 1, 0)
768 CALL reallocate(conn_info%impr_c, 1, 0)
[all …]
H A Dtopology_pdb.F126 CALL reallocate(atom_info%id_molname, 1, nblock)
128 CALL reallocate(atom_info%resid, 1, nblock)
130 CALL reallocate(atom_info%r, 1, 3, 1, nblock)
131 CALL reallocate(atom_info%atm_mass, 1, nblock)
133 CALL reallocate(atom_info%occup, 1, nblock)
134 CALL reallocate(atom_info%beta, 1, nblock)
248 CALL reallocate(atom_info%resid, 1, natom)
250 CALL reallocate(atom_info%r, 1, 3, 1, natom)
251 CALL reallocate(atom_info%atm_mass, 1, natom)
253 CALL reallocate(atom_info%occup, 1, natom)
[all …]
H A Dforce_fields_ext.F42 USE memory_utilities, ONLY: reallocate
127 CALL reallocate(namearray, 1, ntype)
145 CALL reallocate(gro_info%solvent_k, 1, ncon)
146 CALL reallocate(gro_info%solvent_r0, 1, ncon)
165 CALL reallocate(gro_info%bond_k, 1, ntype)
166 CALL reallocate(gro_info%bond_r0, 1, ntype)
189 CALL reallocate(gro_info%bend_k, 1, ntype)
216 CALL reallocate(gro_info%impr_k, 1, ntype)
217 CALL reallocate(gro_info%impr_phi0, 1, ntype)
235 CALL reallocate(gro_info%torsion_k, 1, ntype)
[all …]
H A Dxray_diffraction.F204 CALL reallocate(q_shell, 1, nblock)
205 CALL reallocate(ng_shell, 1, nblock)
235 CALL reallocate(q_shell, 1, nshell)
237 CALL reallocate(fmin, 1, nshell)
238 CALL reallocate(fmax, 1, nshell)
239 CALL reallocate(fsum, 1, nshell)
240 CALL reallocate(f2sum, 1, nshell)
241 CALL reallocate(f4sum, 1, nshell)
370 CALL reallocate(fmin, 1, nshell)
371 CALL reallocate(fmax, 1, nshell)
[all …]
H A Dtopology_multiple_unit_cell.F20 USE memory_utilities, ONLY: reallocate
85 CALL reallocate(topology%atom_info%id_molname, 1, natoms)
86 CALL reallocate(topology%atom_info%id_resname, 1, natoms)
87 CALL reallocate(topology%atom_info%resid, 1, natoms)
88 CALL reallocate(topology%atom_info%id_atmname, 1, natoms)
89 CALL reallocate(topology%atom_info%r, 1, 3, 1, natoms)
90 CALL reallocate(topology%atom_info%atm_mass, 1, natoms)
91 CALL reallocate(topology%atom_info%atm_charge, 1, natoms)
92 CALL reallocate(topology%atom_info%occup, 1, natoms)
93 CALL reallocate(topology%atom_info%beta, 1, natoms)
[all …]
H A Dtopology_xyz.F23 USE memory_utilities, ONLY: reallocate
93 CALL reallocate(atom_info%id_molname, 1, natom)
94 CALL reallocate(atom_info%id_resname, 1, natom)
95 CALL reallocate(atom_info%resid, 1, natom)
96 CALL reallocate(atom_info%id_atmname, 1, natom)
97 CALL reallocate(atom_info%r, 1, 3, 1, natom)
98 CALL reallocate(atom_info%atm_mass, 1, natom)
99 CALL reallocate(atom_info%atm_charge, 1, natom)
100 CALL reallocate(atom_info%occup, 1, natom)
101 CALL reallocate(atom_info%beta, 1, natom)
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/
H A Dsoft_basis_set.F19 USE memory_utilities, ONLY: reallocate
90 CALL reallocate(npgf, 1, nset)
91 CALL reallocate(nshell, 1, nset)
92 CALL reallocate(lmax, 1, nset)
93 CALL reallocate(lmin, 1, nset)
95 CALL reallocate(n, 1, maxshell, 1, nset)
96 CALL reallocate(l, 1, maxshell, 1, nset)
98 CALL reallocate(zet, 1, maxpgf, 1, nset)
257 CALL reallocate(soft_basis%lx, 1, ncgf)
258 CALL reallocate(soft_basis%ly, 1, ncgf)
[all …]
H A Dbasis_set_types.F531 CALL reallocate(bout%lmax, 1, nset)
532 CALL reallocate(bout%lmin, 1, nset)
560 CALL reallocate(bout%lx, 1, ncgf)
561 CALL reallocate(bout%ly, 1, ncgf)
562 CALL reallocate(bout%lz, 1, ncgf)
563 CALL reallocate(bout%m, 1, nsgf)
1660 CALL reallocate(npgf, 1, nset)
1661 CALL reallocate(nshell, 1, nset)
1662 CALL reallocate(lmax, 1, nset)
1663 CALL reallocate(lmin, 1, nset)
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/
H A Dsoft_basis_set.F19 USE memory_utilities, ONLY: reallocate
90 CALL reallocate(npgf, 1, nset)
91 CALL reallocate(nshell, 1, nset)
92 CALL reallocate(lmax, 1, nset)
93 CALL reallocate(lmin, 1, nset)
95 CALL reallocate(n, 1, maxshell, 1, nset)
96 CALL reallocate(l, 1, maxshell, 1, nset)
98 CALL reallocate(zet, 1, maxpgf, 1, nset)
257 CALL reallocate(soft_basis%lx, 1, ncgf)
258 CALL reallocate(soft_basis%ly, 1, ncgf)
[all …]
H A Dbasis_set_types.F526 CALL reallocate(bout%lmax, 1, nset)
527 CALL reallocate(bout%lmin, 1, nset)
555 CALL reallocate(bout%lx, 1, ncgf)
556 CALL reallocate(bout%ly, 1, ncgf)
557 CALL reallocate(bout%lz, 1, ncgf)
558 CALL reallocate(bout%m, 1, nsgf)
1652 CALL reallocate(npgf, 1, nset)
1653 CALL reallocate(nshell, 1, nset)
1654 CALL reallocate(lmax, 1, nset)
1655 CALL reallocate(lmin, 1, nset)
[all …]
/dports/games/doomsday/doomsday-2.3.1/doomsday/apps/libdoomsday/include/doomsday/defs/
H A Ddedtypes.h95 void reallocate() {}
135 void reallocate()
230 void reallocate()
269 void reallocate() {}
302 void reallocate()
306 stage.reallocate();
353 void reallocate()
357 stages.reallocate();
377 void reallocate()
400 void reallocate()
[all …]

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