Home
last modified time | relevance | path

Searched refs:nsgf (Results 1 – 25 of 189) sorted by relevance

12345678

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-hfx-block/
H A DH2-block-01.inp60 &KIND H01 ! nsgf 1
71 &KIND H02 ! nsgf 2
82 &KIND H03 ! nsgf 3
93 &KIND H04 ! nsgf 4
104 &KIND H05 !nsgf 5
115 &KIND H06 ! nsgf 6
126 &KIND H07 ! nsgf 7
137 &KIND H08 ! nsgf 9
148 &KIND H09 ! nsgf 10
159 &KIND H10 ! nsgf 11
[all …]
H A DH2-block-02.inp55 &KIND H01 ! nsgf 1
66 &KIND H02 ! nsgf 2
77 &KIND H03 ! nsgf 3
88 &KIND H04 ! nsgf 4
99 &KIND H05 !nsgf 5
110 &KIND H06 ! nsgf 6
121 &KIND H07 ! nsgf 7
132 &KIND H08 ! nsgf 9
143 &KIND H09 ! nsgf 10
154 &KIND H10 ! nsgf 11
[all …]
H A DH2-block-04.inp55 &KIND H01 ! nsgf 1
66 &KIND H02 ! nsgf 2
77 &KIND H03 ! nsgf 3
88 &KIND H04 ! nsgf 4
99 &KIND H05 !nsgf 5
110 &KIND H06 ! nsgf 6
121 &KIND H07 ! nsgf 7
132 &KIND H08 ! nsgf 9
143 &KIND H09 ! nsgf 10
154 &KIND H10 ! nsgf 11
[all …]
H A DH2-block-03.inp55 &KIND H01 ! nsgf 1
66 &KIND H02 ! nsgf 2
77 &KIND H03 ! nsgf 3
88 &KIND H04 ! nsgf 4
99 &KIND H05 !nsgf 5
110 &KIND H06 ! nsgf 6
121 &KIND H07 ! nsgf 7
132 &KIND H08 ! nsgf 9
143 &KIND H09 ! nsgf 10
154 &KIND H10 ! nsgf 11
[all …]
H A DH2-block-05.inp55 &KIND H01 ! nsgf 1
66 &KIND H02 ! nsgf 2
77 &KIND H03 ! nsgf 3
88 &KIND H04 ! nsgf 4
99 &KIND H05 !nsgf 5
110 &KIND H06 ! nsgf 6
121 &KIND H07 ! nsgf 7
132 &KIND H08 ! nsgf 9
143 &KIND H09 ! nsgf 10
154 &KIND H10 ! nsgf 11
[all …]
H A DH2-block-06.inp60 &KIND H01 ! nsgf 1
71 &KIND H02 ! nsgf 2
82 &KIND H03 ! nsgf 3
93 &KIND H04 ! nsgf 4
104 &KIND H05 !nsgf 5
115 &KIND H06 ! nsgf 6
126 &KIND H07 ! nsgf 7
137 &KIND H08 ! nsgf 9
148 &KIND H09 ! nsgf 10
159 &KIND H10 ! nsgf 11
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-hfx-block/
H A DH2-block-03.inp55 &KIND H01 ! nsgf 1
66 &KIND H02 ! nsgf 2
77 &KIND H03 ! nsgf 3
88 &KIND H04 ! nsgf 4
99 &KIND H05 !nsgf 5
110 &KIND H06 ! nsgf 6
121 &KIND H07 ! nsgf 7
132 &KIND H08 ! nsgf 9
143 &KIND H09 ! nsgf 10
154 &KIND H10 ! nsgf 11
[all …]
H A DH2-block-04.inp55 &KIND H01 ! nsgf 1
66 &KIND H02 ! nsgf 2
77 &KIND H03 ! nsgf 3
88 &KIND H04 ! nsgf 4
99 &KIND H05 !nsgf 5
110 &KIND H06 ! nsgf 6
121 &KIND H07 ! nsgf 7
132 &KIND H08 ! nsgf 9
143 &KIND H09 ! nsgf 10
154 &KIND H10 ! nsgf 11
[all …]
H A DH2-block-06.inp60 &KIND H01 ! nsgf 1
71 &KIND H02 ! nsgf 2
82 &KIND H03 ! nsgf 3
93 &KIND H04 ! nsgf 4
104 &KIND H05 !nsgf 5
115 &KIND H06 ! nsgf 6
126 &KIND H07 ! nsgf 7
137 &KIND H08 ! nsgf 9
148 &KIND H09 ! nsgf 10
159 &KIND H10 ! nsgf 11
[all …]
H A DH2-block-01.inp60 &KIND H01 ! nsgf 1
71 &KIND H02 ! nsgf 2
82 &KIND H03 ! nsgf 3
93 &KIND H04 ! nsgf 4
104 &KIND H05 !nsgf 5
115 &KIND H06 ! nsgf 6
126 &KIND H07 ! nsgf 7
137 &KIND H08 ! nsgf 9
148 &KIND H09 ! nsgf 10
159 &KIND H10 ! nsgf 11
[all …]
H A DH2-block-05.inp55 &KIND H01 ! nsgf 1
66 &KIND H02 ! nsgf 2
77 &KIND H03 ! nsgf 3
88 &KIND H04 ! nsgf 4
99 &KIND H05 !nsgf 5
110 &KIND H06 ! nsgf 6
121 &KIND H07 ! nsgf 7
132 &KIND H08 ! nsgf 9
143 &KIND H09 ! nsgf 10
154 &KIND H10 ! nsgf 11
[all …]
H A DH2-block-02.inp55 &KIND H01 ! nsgf 1
66 &KIND H02 ! nsgf 2
77 &KIND H03 ! nsgf 3
88 &KIND H04 ! nsgf 4
99 &KIND H05 !nsgf 5
110 &KIND H06 ! nsgf 6
121 &KIND H07 ! nsgf 7
132 &KIND H08 ! nsgf 9
143 &KIND H09 ! nsgf 10
154 &KIND H10 ! nsgf 11
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/
H A Daux_basis_set.F156 nsgf = 0
168 nsgf = nsgf + nso(lshell)
176 aux_basis%nsgf = nsgf
181 ALLOCATE (aux_basis%m(nsgf))
183 ALLOCATE (aux_basis%sgf_symbol(nsgf))
186 nsgf = 0
202 nsgf = nsgf + 1
203 aux_basis%m(nsgf) = m
204 aux_basis%sgf_symbol(nsgf) = &
220 ALLOCATE (aux_basis%sphi(maxco, nsgf))
[all …]
H A Dsoft_basis_set.F68 maxpgf_s, maxshell, maxshell_s, ncgf, nset, nset_s, nsgf local
231 nsgf = 0
244 nsgf = nsgf + nso(lshell)
245 soft_basis%last_sgf(ishell, iset) = nsgf
252 soft_basis%nsgf = nsgf
260 CALL reallocate(soft_basis%m, 1, nsgf)
263 ALLOCATE (soft_basis%sgf_symbol(nsgf))
266 nsgf = 0
282 nsgf = nsgf + 1
283 soft_basis%m(nsgf) = m
[all …]
H A Dbasis_set_types.F273 bout%nsgf = bin%nsgf
276 nsgf = bin%nsgf
439 nsgf = nsgf + 1
523 bout%nsgf = bout%nsgf + bad%nsgf
526 nsgf = bout%nsgf
715 IF (PRESENT(nsgf)) nsgf = gto_basis_set%nsgf
1618 gto_basis_set%nsgf = nsgf
1785 gto_basis_set%nsgf = nsgf
1816 nsgf = nsgf + 1
1912 IF (PRESENT(nsgf)) gto_basis_set%nsgf = nsgf
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/
H A Daux_basis_set.F156 nsgf = 0
168 nsgf = nsgf + nso(lshell)
176 aux_basis%nsgf = nsgf
181 ALLOCATE (aux_basis%m(nsgf))
183 ALLOCATE (aux_basis%sgf_symbol(nsgf))
186 nsgf = 0
202 nsgf = nsgf + 1
203 aux_basis%m(nsgf) = m
204 aux_basis%sgf_symbol(nsgf) = &
218 ALLOCATE (aux_basis%sphi(maxco, nsgf))
[all …]
H A Dbasis_set_types.F268 bout%nsgf = bin%nsgf
271 nsgf = bin%nsgf
434 nsgf = nsgf + 1
518 bout%nsgf = bout%nsgf + bad%nsgf
521 nsgf = bout%nsgf
710 IF (PRESENT(nsgf)) nsgf = gto_basis_set%nsgf
1610 gto_basis_set%nsgf = nsgf
1777 gto_basis_set%nsgf = nsgf
1808 nsgf = nsgf + 1
1899 IF (PRESENT(nsgf)) gto_basis_set%nsgf = nsgf
[all …]
H A Dsoft_basis_set.F68 maxpgf_s, maxshell, maxshell_s, ncgf, nset, nset_s, nsgf local
231 nsgf = 0
244 nsgf = nsgf + nso(lshell)
245 soft_basis%last_sgf(ishell, iset) = nsgf
252 soft_basis%nsgf = nsgf
260 CALL reallocate(soft_basis%m, 1, nsgf)
263 ALLOCATE (soft_basis%sgf_symbol(nsgf))
266 nsgf = 0
282 nsgf = nsgf + 1
283 soft_basis%m(nsgf) = m
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dpopulation_analyses.F154 CALL get_qs_kind_set(qs_kind_set, nsgf=nsgf)
157 ALLOCATE (orbpop(nsgf, nspin))
169 nrow_global=nsgf, &
170 ncol_global=nsgf)
195 CALL cp_dbcsr_sm_fm_multiply(sm_p, fm_s_half, fm_work1, nsgf)
198 m=nsgf, &
199 n=nsgf, &
200 k=nsgf, &
312 CALL get_qs_kind_set(qs_kind_set, nsgf=nsgf)
319 ALLOCATE (orbpop(nsgf, nspin))
[all …]
H A Dlri_environment_init.F194 n1 = orb_basis_set%nsgf
207 n1 = orb_basis_set%nsgf
234 n1 = lri_env%orb_basis(i1)%gto_basis_set%nsgf
243 n1 = lri_env%orb_basis(i1)%gto_basis_set%nsgf
390 … ALLOCATE (lri_env%bas_prop(ikind)%ovlp3(orb_basis%nsgf, orb_basis%nsgf, ri_basis%nsgf))
391 ALLOCATE (dovlp3(orb_basis%nsgf, orb_basis%nsgf, ri_basis%nsgf, 3))
401 ALLOCATE (ri_ovlp_inv(ri_basis%nsgf, ri_basis%nsgf))
430 nbas = basis%nsgf
476 nbas = basis%nsgf
519 nbas = basis%nsgf
[all …]
H A Dqs_subsys_methods.F168 n_ao, natom, nmol_kind, nsgf, nspins, & local
254 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, nsgf=nsgf)
256 nsgf = 0
258 n_ao = n_ao + nsgf
268 nsgf=n_ao)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dpopulation_analyses.F154 CALL get_qs_kind_set(qs_kind_set, nsgf=nsgf)
157 ALLOCATE (orbpop(nsgf, nspin))
169 nrow_global=nsgf, &
170 ncol_global=nsgf)
195 CALL cp_dbcsr_sm_fm_multiply(sm_p, fm_s_half, fm_work1, nsgf)
198 m=nsgf, &
199 n=nsgf, &
200 k=nsgf, &
312 CALL get_qs_kind_set(qs_kind_set, nsgf=nsgf)
319 ALLOCATE (orbpop(nsgf, nspin))
[all …]
H A Dxas_tdp_integrals.F1273 CALL get_gto_basis_set(ri_basis, nsgf=nsgf, maxl=maxl, npgf=npgf_set, lmin=lmin, &
1276 ALLOCATE (metric(nsgf, nsgf))
1330 ALLOCATE (xas_tdp_env%ri_inv_ex(nsgf, nsgf))
1352 ALLOCATE (pq(nsgf, nsgf))
1380 ALLOCATE (xas_tdp_env%ri_inv_ex(nsgf, nsgf))
1383 CALL dgemm('N', 'N', nsgf, nsgf, nsgf, 1.0_dp, metric, nsgf, pq, nsgf, &
1385 CALL dgemm('N', 'N', nsgf, nsgf, nsgf, 1.0_dp, xas_tdp_env%ri_inv_ex, nsgf, metric, nsgf, &
1426 CALL get_gto_basis_set(ri_basis, nsgf=nsgf)
1427 ALLOCATE (xas_tdp_env%ri_inv_coul(nsgf, nsgf))
1518 CALL ab_contract(ri_coul2(sgfp:sgfp + nsgf(pset) - 1, sgfq:sgfq + nsgf(qset) - 1), &
[all …]
H A Dlri_environment_init.F194 n1 = orb_basis_set%nsgf
207 n1 = orb_basis_set%nsgf
234 n1 = lri_env%orb_basis(i1)%gto_basis_set%nsgf
243 n1 = lri_env%orb_basis(i1)%gto_basis_set%nsgf
390 … ALLOCATE (lri_env%bas_prop(ikind)%ovlp3(orb_basis%nsgf, orb_basis%nsgf, ri_basis%nsgf))
391 ALLOCATE (dovlp3(orb_basis%nsgf, orb_basis%nsgf, ri_basis%nsgf, 3))
401 ALLOCATE (ri_ovlp_inv(ri_basis%nsgf, ri_basis%nsgf))
430 nbas = basis%nsgf
476 nbas = basis%nsgf
519 nbas = basis%nsgf
[all …]
H A Dqs_subsys_methods.F168 n_ao, natom, nmol_kind, nsgf, nspins, & local
254 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, nsgf=nsgf)
256 nsgf = 0
258 n_ao = n_ao + nsgf
268 nsgf=n_ao)

12345678