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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Ddft_plus_u.F219 INTEGER, DIMENSION(:, :), POINTER :: first_sgf, l, last_sgf local
263 NULLIFY (last_sgf)
496 last_sgf=last_sgf, &
560 DO isgf = first_sgf(ishell, iset), last_sgf(ishell, iset)
869 INTEGER, DIMENSION(:, :), POINTER :: first_sgf, l, last_sgf local
907 NULLIFY (last_sgf)
1113 last_sgf=last_sgf, &
1177 DO isgf = first_sgf(ishell, iset), last_sgf(ishell, iset)
1523 INTEGER, DIMENSION(:, :), POINTER :: first_sgf, l, last_sgf local
1554 NULLIFY (last_sgf)
[all …]
H A Dqs_dftb_matrices.F896 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf local
918 ALLOCATE (last_sgf(natom))
922 last_sgf=last_sgf)
931 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf)
955 DEALLOCATE (last_sgf)
986 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf local
1008 ALLOCATE (last_sgf(natom))
1012 last_sgf=last_sgf)
1021 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf)
1047 DEALLOCATE (last_sgf)
H A Dqs_tddfpt2_stda_utils.F430 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, kind_of, last_sgf local
477 ALLOCATE (last_sgf(natom))
478 CALL get_particle_set(particle_set, qs_kind_set, first_sgf=first_sgf, last_sgf=last_sgf)
520 DO is = first_sgf(ia), last_sgf(ia)
576 DO is = first_sgf(ia), last_sgf(ia)
640 DEALLOCATE (first_sgf, last_sgf)
H A Dcp_dbcsr_output.F368 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf local
391 ALLOCATE (last_sgf(natom))
394 last_sgf=last_sgf)
470 DO iso = first_sgf(iatom), last_sgf(iatom)
492 DEALLOCATE (last_sgf)
H A Dpao_linpot_rotinv.F273 sgla1 = basis_set%last_sgf(ishell, iset)
275 sgla2 = basis_set%last_sgf(jshell, jset)
302 sgla1 = basis_set%last_sgf(ishell, iset)
304 sgla2 = basis_set%last_sgf(jshell, jset)
388 sgla1 = basis_set%last_sgf(ishell, iset)
390 sgla2 = basis_set%last_sgf(jshell, jset)
H A Dlri_environment_init.F199 i2 = orb_basis_set%last_sgf(n2, iset)
212 i2 = orb_basis_set%last_sgf(ishell, iset)
440 DO isgf = basis%first_sgf(ishell, iset), basis%last_sgf(ishell, iset)
485 DO isgf = basis%first_sgf(ishell, iset), basis%last_sgf(ishell, iset)
527 DO isgf = basis%first_sgf(ishell, iset), basis%last_sgf(ishell, iset)
576 DO isgf = basis%first_sgf(ishell, iset), basis%last_sgf(ishell, iset)
578 DO jsgf = basis%first_sgf(jshell, jset), basis%last_sgf(jshell, jset)
H A Dqs_linres_current_utils.F146 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf local
239 ALLOCATE (last_sgf(natom))
242 last_sgf=last_sgf)
244 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf)
245 DEALLOCATE (first_sgf, last_sgf)
595 INTEGER, ALLOCATABLE, DIMENSION(:) :: buff, first_sgf, last_sgf local
1309 first_sgf(natom), last_sgf(natom))
1313 last_sgf=last_sgf)
1317 DO iao = first_sgf(iatom), last_sgf(iatom)
1324 DEALLOCATE (first_sgf, last_sgf, state_list)
H A Dparticle_methods.F93 SUBROUTINE get_particle_set(particle_set, qs_kind_set, first_sgf, last_sgf, nsgf, & argument
98 INTEGER, DIMENSION(:), INTENT(INOUT), OPTIONAL :: first_sgf, last_sgf, nsgf, nmao local
112 IF (PRESENT(last_sgf)) THEN
113 CPASSERT(SIZE(last_sgf) >= nparticle)
122 IF (PRESENT(first_sgf) .OR. PRESENT(last_sgf) .OR. PRESENT(nsgf)) THEN
134 IF (PRESENT(last_sgf)) last_sgf(iparticle) = isgf
H A Dpaw_proj_set_types.F254 last_sgf local
269 NULLIFY (first_cgf, first_sgf, last_cgf, last_sgf, gcc, l, set_radius, set_radius2)
280 l=l, last_cgf=last_cgf, last_sgf=last_sgf, &
694 isgfmax = last_sgf(ishell, iset)
720 isgfmax = last_sgf(ishell, iset)
H A Dqs_linres_current.F191 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf local
283 ALLOCATE (last_sgf(natom))
286 last_sgf=last_sgf)
288 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf)
290 DEALLOCATE (last_sgf)
2362 ALLOCATE (last_sgf(natom))
2365 last_sgf=last_sgf)
2369 DEALLOCATE (last_sgf)
2776 ALLOCATE (last_sgf(natom))
2779 last_sgf=last_sgf)
[all …]
H A Dqs_linres_issc_utils.F790 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf local
941 ALLOCATE (last_sgf(natom))
944 last_sgf=last_sgf)
946 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf)
948 DEALLOCATE (last_sgf)
H A Dqs_linres_op.F123 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf local
196 ALLOCATE (last_sgf(natom))
200 last_sgf=last_sgf)
222 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf)
420 DEALLOCATE (first_sgf, last_sgf)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Ddft_plus_u.F219 INTEGER, DIMENSION(:, :), POINTER :: first_sgf, l, last_sgf local
263 NULLIFY (last_sgf)
496 last_sgf=last_sgf, &
560 DO isgf = first_sgf(ishell, iset), last_sgf(ishell, iset)
869 INTEGER, DIMENSION(:, :), POINTER :: first_sgf, l, last_sgf local
907 NULLIFY (last_sgf)
1113 last_sgf=last_sgf, &
1177 DO isgf = first_sgf(ishell, iset), last_sgf(ishell, iset)
1523 INTEGER, DIMENSION(:, :), POINTER :: first_sgf, l, last_sgf local
1554 NULLIFY (last_sgf)
[all …]
H A Dqs_dftb_matrices.F896 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf local
918 ALLOCATE (last_sgf(natom))
922 last_sgf=last_sgf)
931 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf)
955 DEALLOCATE (last_sgf)
986 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf local
1008 ALLOCATE (last_sgf(natom))
1012 last_sgf=last_sgf)
1021 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf)
1047 DEALLOCATE (last_sgf)
H A Dcp_dbcsr_output.F368 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf local
391 ALLOCATE (last_sgf(natom))
394 last_sgf=last_sgf)
470 DO iso = first_sgf(iatom), last_sgf(iatom)
492 DEALLOCATE (last_sgf)
H A Dpao_linpot_rotinv.F273 sgla1 = basis_set%last_sgf(ishell, iset)
275 sgla2 = basis_set%last_sgf(jshell, jset)
302 sgla1 = basis_set%last_sgf(ishell, iset)
304 sgla2 = basis_set%last_sgf(jshell, jset)
388 sgla1 = basis_set%last_sgf(ishell, iset)
390 sgla2 = basis_set%last_sgf(jshell, jset)
H A Dlri_environment_init.F199 i2 = orb_basis_set%last_sgf(n2, iset)
212 i2 = orb_basis_set%last_sgf(ishell, iset)
440 DO isgf = basis%first_sgf(ishell, iset), basis%last_sgf(ishell, iset)
485 DO isgf = basis%first_sgf(ishell, iset), basis%last_sgf(ishell, iset)
527 DO isgf = basis%first_sgf(ishell, iset), basis%last_sgf(ishell, iset)
576 DO isgf = basis%first_sgf(ishell, iset), basis%last_sgf(ishell, iset)
578 DO jsgf = basis%first_sgf(jshell, jset), basis%last_sgf(jshell, jset)
H A Dqs_linres_current_utils.F146 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf local
239 ALLOCATE (last_sgf(natom))
242 last_sgf=last_sgf)
244 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf)
245 DEALLOCATE (first_sgf, last_sgf)
595 INTEGER, ALLOCATABLE, DIMENSION(:) :: buff, first_sgf, last_sgf local
1309 first_sgf(natom), last_sgf(natom))
1313 last_sgf=last_sgf)
1317 DO iao = first_sgf(iatom), last_sgf(iatom)
1324 DEALLOCATE (first_sgf, last_sgf, state_list)
H A Dparticle_methods.F93 SUBROUTINE get_particle_set(particle_set, qs_kind_set, first_sgf, last_sgf, nsgf, & argument
98 INTEGER, DIMENSION(:), INTENT(INOUT), OPTIONAL :: first_sgf, last_sgf, nsgf, nmao local
113 IF (PRESENT(last_sgf)) THEN
114 CPASSERT(SIZE(last_sgf) >= nparticle)
123 IF (PRESENT(first_sgf) .OR. PRESENT(last_sgf) .OR. PRESENT(nsgf)) THEN
135 IF (PRESENT(last_sgf)) last_sgf(iparticle) = isgf
H A Dqs_linres_current.F185 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf local
277 ALLOCATE (last_sgf(natom))
280 last_sgf=last_sgf)
282 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf)
284 DEALLOCATE (last_sgf)
2179 ALLOCATE (last_sgf(natom))
2182 last_sgf=last_sgf)
2186 DEALLOCATE (last_sgf)
2593 ALLOCATE (last_sgf(natom))
2596 last_sgf=last_sgf)
[all …]
H A Dpaw_proj_set_types.F254 last_sgf local
269 NULLIFY (first_cgf, first_sgf, last_cgf, last_sgf, gcc, l, set_radius, set_radius2)
280 l=l, last_cgf=last_cgf, last_sgf=last_sgf, &
692 isgfmax = last_sgf(ishell, iset)
718 isgfmax = last_sgf(ishell, iset)
H A Dqs_linres_issc_utils.F790 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf local
941 ALLOCATE (last_sgf(natom))
944 last_sgf=last_sgf)
946 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf)
948 DEALLOCATE (last_sgf)
H A Dqs_linres_op.F123 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf local
196 ALLOCATE (last_sgf(natom))
200 last_sgf=last_sgf)
222 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf)
420 DEALLOCATE (first_sgf, last_sgf)
/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/
H A Dbasis_set_types.F164 NULLIFY (gto_basis_set%last_sgf)
231 DEALLOCATE (gto_basis_set%last_sgf)
308 bout%last_sgf = bin%last_sgf
454 ALLOCATE (pbasis%last_sgf(mpgf, nset))
466 pbasis%last_sgf(ishell, iset) = ns
594 bout%last_sgf(ishell, iset) = ns
734 IF (PRESENT(last_sgf)) last_sgf => gto_basis_set%last_sgf
919 last_sgf = gto_basis_set%last_sgf(ishell, iset)
925 … gto_basis_set%scon(n1:n2, first_sgf:last_sgf) = gto_basis_set%sphi(nn1:nn2, first_sgf:last_sgf)
1923 IF (PRESENT(last_sgf)) gto_basis_set%last_sgf(:, :) = last_sgf(:, :)
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/
H A Dbasis_set_types.F169 NULLIFY (gto_basis_set%last_sgf)
236 DEALLOCATE (gto_basis_set%last_sgf)
313 bout%last_sgf = bin%last_sgf
459 ALLOCATE (pbasis%last_sgf(mpgf, nset))
471 pbasis%last_sgf(ishell, iset) = ns
599 bout%last_sgf(ishell, iset) = ns
739 IF (PRESENT(last_sgf)) last_sgf => gto_basis_set%last_sgf
924 last_sgf = gto_basis_set%last_sgf(ishell, iset)
930 … gto_basis_set%scon(n1:n2, first_sgf:last_sgf) = gto_basis_set%sphi(nn1:nn2, first_sgf:last_sgf)
1936 IF (PRESENT(last_sgf)) gto_basis_set%last_sgf(:, :) = last_sgf(:, :)
[all …]

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