| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | constraint_3x3.F | 228 lg3x3 => gci%lg3x3
269 lg3x3 => gci%lg3x3
304 lg3x3 => gci%lg3x3
335 lg3x3 => gci%lg3x3
459 lg3x3(iconst)%del_lambda(2)*lg3x3(iconst)%fb
461 lg3x3(iconst)%del_lambda(3)*lg3x3(iconst)%fc
463 lg3x3(iconst)%del_lambda(3)*lg3x3(iconst)%fc
630 lg3x3(iconst)%del_lambda(2)*lg3x3(iconst)%fb
860 lg3x3(iconst)%lambda(2)*lg3x3(iconst)%fb
862 lg3x3(iconst)%lambda(3)*lg3x3(iconst)%fc
[all …]
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| H A D | constraint_util.F | 101 lcolv=lcolv, lg3x3=lg3x3, lg4x6=lg4x6)
115 lg3x3 => gci%lg3x3
240 CALL get_molecule(molecule, first_atom=first_atom, lg3x3=lg3x3, &
254 lg3x3 => gci%lg3x3
319 lambda_3x3 = lg3x3(iconst)%lambda
321 fc1 = lambda_3x3(1)*lg3x3(iconst)%fa + &
322 lambda_3x3(2)*lg3x3(iconst)%fb
323 fc2 = -lambda_3x3(1)*lg3x3(iconst)%fa + &
324 lambda_3x3(3)*lg3x3(iconst)%fc
325 fc3 = -lambda_3x3(2)*lg3x3(iconst)%fb - &
[all …]
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| H A D | force_env_utils.F | 172 IF (ASSOCIATED(molecules%els(i)%lci%lg3x3)) THEN
173 DO j = 1, SIZE(molecules%els(i)%lci%lg3x3)
175 molecules%els(i)%lci%lg3x3(j)%lambda = 0.0_dp
193 IF (ASSOCIATED(gci%lg3x3)) THEN
194 DO j = 1, SIZE(gci%lg3x3)
196 gci%lg3x3(j)%lambda = 0.0_dp
321 IF (ASSOCIATED(molecules%els(i)%lci%lg3x3)) THEN
322 DO j = 1, SIZE(molecules%els(i)%lci%lg3x3)
342 IF (ASSOCIATED(gci%lg3x3)) THEN
343 DO j = 1, SIZE(gci%lg3x3)
[all …]
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| H A D | topology_constraint_util.F | 168 NULLIFY (lci%lg3x3)
175 gci%lg3x3, &
482 CALL set_molecule(molecule=molecule, lg3x3=lg3x3)
497 gci%lg3x3 => lg3x3
1201 DO kk = 1, SIZE(lg3x3)
1205 lg3x3(kk)%fa = 0.0_dp
1206 lg3x3(kk)%fb = 0.0_dp
1207 lg3x3(kk)%fc = 0.0_dp
1211 lg3x3(kk)%va = 0.0_dp
1212 lg3x3(kk)%vb = 0.0_dp
[all …]
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| H A D | constraint_fxd.F | 265 index_a, index_b, index_c, fixd_list, lg3x3) argument
269 TYPE(local_g3x3_constraint_type) :: lg3x3 local
273 IF (lg3x3%init) THEN
274 imass1 = lg3x3%imass1
275 imass2 = lg3x3%imass2
276 imass3 = lg3x3%imass3
303 lg3x3%imass1 = imass1
304 lg3x3%imass2 = imass2
305 lg3x3%imass3 = imass3
306 lg3x3%init = .TRUE.
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| H A D | constraint.F | 670 lagr(my_index + 1:my_index + 3) = molecule%lci%lg3x3(j)%lambda(:)
695 lagr(my_index + 1:my_index + 3) = gci%lg3x3(j)%lambda(:)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | constraint_3x3.F | 228 lg3x3 => gci%lg3x3
269 lg3x3 => gci%lg3x3
304 lg3x3 => gci%lg3x3
335 lg3x3 => gci%lg3x3
459 lg3x3(iconst)%del_lambda(2)*lg3x3(iconst)%fb
461 lg3x3(iconst)%del_lambda(3)*lg3x3(iconst)%fc
463 lg3x3(iconst)%del_lambda(3)*lg3x3(iconst)%fc
630 lg3x3(iconst)%del_lambda(2)*lg3x3(iconst)%fb
860 lg3x3(iconst)%lambda(2)*lg3x3(iconst)%fb
862 lg3x3(iconst)%lambda(3)*lg3x3(iconst)%fc
[all …]
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| H A D | constraint_util.F | 101 lcolv=lcolv, lg3x3=lg3x3, lg4x6=lg4x6)
115 lg3x3 => gci%lg3x3
240 CALL get_molecule(molecule, first_atom=first_atom, lg3x3=lg3x3, &
254 lg3x3 => gci%lg3x3
319 lambda_3x3 = lg3x3(iconst)%lambda
321 fc1 = lambda_3x3(1)*lg3x3(iconst)%fa + &
322 lambda_3x3(2)*lg3x3(iconst)%fb
323 fc2 = -lambda_3x3(1)*lg3x3(iconst)%fa + &
324 lambda_3x3(3)*lg3x3(iconst)%fc
325 fc3 = -lambda_3x3(2)*lg3x3(iconst)%fb - &
[all …]
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| H A D | force_env_utils.F | 172 IF (ASSOCIATED(molecules%els(i)%lci%lg3x3)) THEN
173 DO j = 1, SIZE(molecules%els(i)%lci%lg3x3)
175 molecules%els(i)%lci%lg3x3(j)%lambda = 0.0_dp
193 IF (ASSOCIATED(gci%lg3x3)) THEN
194 DO j = 1, SIZE(gci%lg3x3)
196 gci%lg3x3(j)%lambda = 0.0_dp
321 IF (ASSOCIATED(molecules%els(i)%lci%lg3x3)) THEN
322 DO j = 1, SIZE(molecules%els(i)%lci%lg3x3)
342 IF (ASSOCIATED(gci%lg3x3)) THEN
343 DO j = 1, SIZE(gci%lg3x3)
[all …]
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| H A D | topology_constraint_util.F | 168 NULLIFY (lci%lg3x3)
175 gci%lg3x3, &
482 CALL set_molecule(molecule=molecule, lg3x3=lg3x3)
497 gci%lg3x3 => lg3x3
1201 DO kk = 1, SIZE(lg3x3)
1205 lg3x3(kk)%fa = 0.0_dp
1206 lg3x3(kk)%fb = 0.0_dp
1207 lg3x3(kk)%fc = 0.0_dp
1211 lg3x3(kk)%va = 0.0_dp
1212 lg3x3(kk)%vb = 0.0_dp
[all …]
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| H A D | constraint_fxd.F | 265 index_a, index_b, index_c, fixd_list, lg3x3) argument
269 TYPE(local_g3x3_constraint_type) :: lg3x3 local
273 IF (lg3x3%init) THEN
274 imass1 = lg3x3%imass1
275 imass2 = lg3x3%imass2
276 imass3 = lg3x3%imass3
303 lg3x3%imass1 = imass1
304 lg3x3%imass2 = imass2
305 lg3x3%imass3 = imass3
306 lg3x3%init = .TRUE.
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| H A D | constraint.F | 670 lagr(my_index + 1:my_index + 3) = molecule%lci%lg3x3(j)%lambda(:)
695 lagr(my_index + 1:my_index + 3) = gci%lg3x3(j)%lambda(:)
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
| H A D | molecule_types.F | 79 TYPE(local_g3x3_constraint_type), DIMENSION(:), POINTER :: lg3x3 component
96 TYPE(local_g3x3_constraint_type), DIMENSION(:), POINTER :: lg3x3 component
172 IF (ASSOCIATED(gci%lg3x3)) &
173 DEALLOCATE (gci%lg3x3)
256 DEALLOCATE (molecule_set(imolecule)%lci%lg3x3)
302 POINTER :: lg3x3(:) local
328 IF (PRESENT(lg3x3)) THEN
330 lg3x3 => molecule%lci%lg3x3
373 POINTER :: lg3x3(:) local
391 IF (PRESENT(lg3x3)) THEN
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
| H A D | molecule_types.F | 79 TYPE(local_g3x3_constraint_type), DIMENSION(:), POINTER :: lg3x3 component
96 TYPE(local_g3x3_constraint_type), DIMENSION(:), POINTER :: lg3x3 component
172 IF (ASSOCIATED(gci%lg3x3)) &
173 DEALLOCATE (gci%lg3x3)
256 DEALLOCATE (molecule_set(imolecule)%lci%lg3x3)
302 POINTER :: lg3x3(:) local
328 IF (PRESENT(lg3x3)) THEN
330 lg3x3 => molecule%lci%lg3x3
373 POINTER :: lg3x3(:) local
391 IF (PRESENT(lg3x3)) THEN
[all …]
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