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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dbasis_set_output.F58 CHARACTER(LEN=2) :: element_symbol local
91 CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
103 CALL basis_out(orb_basis, element_symbol, bname, iunit)
107 CALL basis_out(ri_aux_basis, element_symbol, bname, iunit)
111 CALL basis_out(ri_hxc_basis, element_symbol, bname, iunit)
115 CALL basis_out(lri_aux_basis, element_symbol, bname, iunit)
119 CALL basis_out(aux_fit_basis, element_symbol, bname, iunit)
123 CALL basis_out(ri_xas_basis, element_symbol, bname, iunit)
127 CALL basis_out(ri_hfx_basis, element_symbol, bname, iunit)
147 SUBROUTINE basis_out(basis, element_symbol, bname, iunit) argument
[all …]
H A Datomic_charges.F58 CHARACTER(LEN=2) :: element_symbol local
92 element_symbol=element_symbol, kind_number=ikind)
98 …WRITE (scr, '(T3,A4,2X,I6,A2,A2,F12.6)') "RESP", iatom, " ", element_symbol, atomic_charges(iatom)
101 WRITE (scr, '(I6,A2,A2,F12.6)') iatom, " ", element_symbol, atomic_charges(iatom)
105 … WRITE (scr, '(I6,A2,A2,F12.6)') iatom, " ", element_symbol, zeff - electronic_charges(iatom, 1)
108 WRITE (scr, '(I6,A2,A2,2F12.6)') iatom, " ", element_symbol, &
149 CHARACTER(LEN=2) :: element_symbol local
166 element_symbol=element_symbol, kind_number=ikind)
170 WRITE (scr, '(a,a2)') ' element_symbol= ', element_symbol
216 CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, element_symbol=el1)
[all …]
H A Dmolden_utils.F72 CHARACTER(LEN=2) :: element_symbol local
120 element_symbol=element_symbol)
121 CALL get_ptable_info(element_symbol, number=z)
124 element_symbol, i, z, particle_set(i)%r(:)
131 element_symbol=element_symbol)
292 element_symbol=element_symbol, kind_number=ikind)
442 element_symbol=element_symbol)
443 CALL get_ptable_info(element_symbol, number=z)
446 element_symbol, i, z, particles(i)%r(:)
456 element_symbol=element_symbol)
[all …]
H A Dqs_gcp_utils.F168 CHARACTER(LEN=2) :: element_symbol local
185 CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
186 CALL get_ptable_info(element_symbol, number=za)
210 CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
211 CALL get_ptable_info(element_symbol, number=za)
221 IF (TRIM(aname) == element_symbol) THEN
235 element_symbol = TRIM(gcp_env%kind_type(i))
236 CALL get_ptable_info(element_symbol, number=za)
H A Dmanybody_siepmann.F194 element_symbol=element_symbol)
195 IF (element_symbol /= "O") RETURN
352 element_symbol=element_symbol)
353 IF (element_symbol /= "O") RETURN
359 element_symbol=element_symbol)
360 IF (element_symbol /= "H") CYCLE
464 element_symbol=element_symbol)
578 element_symbol=element_symbol)
579 IF (element_symbol /= "O") RETURN
666 element_symbol=element_symbol)
[all …]
H A Dqs_cdft_utils.F279 … CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, element_symbol=element_symbol, &
290 … CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, element_symbol=element_symbol)
306 … CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, element_symbol=element_symbol)
1072 … CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, element_symbol=element_symbol)
1088 … CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, element_symbol=element_symbol)
1161 element_symbol=element_symbol, &
1180 element_symbol=element_symbol, &
1184 jatom, ADJUSTR(element_symbol), &
1211 element_symbol=element_symbol, &
1246 element_symbol=element_symbol, &
[all …]
H A Dparticle_methods.F192 CHARACTER(LEN=2) :: element_symbol local
227 element_symbol=element_symbol)
228 IF (LEN_TRIM(element_symbol) == 0) THEN
236 name = TRIM(element_symbol)
413 element_symbol=element_symbol, name=atm_name, &
415 IF (LEN_TRIM(element_symbol) == 0) THEN
555 CHARACTER(LEN=2) :: element_symbol local
581 element_symbol=element_symbol, &
587 iatom, ikind, element_symbol, z, &
718 element_symbol=element_symbol)
[all …]
H A Dnegf_atom_map.F50 CHARACTER(len=2) :: element_symbol component
109 … CALL get_qs_kind(qs_kind_set_device(ikind), element_symbol=element_device, nsgf=nsgf_device)
115 IF (kind_groups_contact(ikind_contact)%element_symbol == element_device .AND. &
184 …CALL get_qs_kind(qs_kind_set(ikind), element_symbol=kind_groups(ikind)%element_symbol, nsgf=kind_g…
H A Dxtb_parameters.F181 SUBROUTINE xtb_parameters_init(param, element_symbol, parameter_file_path, parameter_file_name, & argument
185 CHARACTER(LEN=2), INTENT(IN) :: element_symbol local
208 esym = element_symbol
250 param%symbol = element_symbol
252 CALL get_ptable_info(element_symbol, number=ia)
264 CALL cp_warn(__LOCATION__, "xTB parameters for element "//element_symbol// &
277 SUBROUTINE xtb_parameters_read(param, element_symbol, xtb_section) argument
280 CHARACTER(LEN=2), INTENT(IN) :: element_symbol local
343 IF (label == element_symbol) THEN
386 param%symbol = element_symbol
[all …]
H A Dauto_basis.F65 CHARACTER(LEN=2) :: element_symbol local
101 CALL get_qs_kind(qs_kind, zeff=zval, elec_conf=econf, element_symbol=element_symbol)
102 CALL get_ptable_info(element_symbol, ielement=z)
201 bsname = TRIM(element_symbol)//"-RI-AUX-"//TRIM(orb_basis_set%name)
232 CHARACTER(LEN=2) :: element_symbol local
257 CALL get_qs_kind(qs_kind, zeff=zval, elec_conf=econf, element_symbol=element_symbol)
258 CALL get_ptable_info(element_symbol, ielement=z)
351 bsname = TRIM(element_symbol)//"-LRI-AUX-"//TRIM(orb_basis_set%name)
375 CHARACTER(LEN=2) :: element_symbol local
399 CALL get_qs_kind(qs_kind, zeff=zvel, elec_conf=econf, element_symbol=element_symbol)
[all …]
H A Dtopology_util.F1169 element_symbol = element_in
1192 element_symbol = element_in
1205 IF (LEN_TRIM(element_symbol) <= 2) CALL get_ptable_info(element_symbol, found=in_ptable)
1207 element_out = TRIM(element_symbol)
1214 CALL cp_abort(__LOCATION__, "Element <"//TRIM(element_symbol)// &
1220 CALL uppercase(element_symbol)
1224 IF (element_symbol == amber_map%kind(i)) THEN
1236 IF (element_symbol == charmm_map%kind(i)) THEN
1248 IF (element_symbol == gromos_map%kind(i)) THEN
1262 IF (LEN_TRIM(element_symbol) <= 2) CALL get_ptable_info(element_symbol, found=in_ptable)
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Datomic_charges.F58 CHARACTER(LEN=2) :: element_symbol local
92 element_symbol=element_symbol, kind_number=ikind)
98 …WRITE (scr, '(T3,A4,2X,I6,A2,A2,F12.6)') "RESP", iatom, " ", element_symbol, atomic_charges(iatom)
101 WRITE (scr, '(I6,A2,A2,F12.6)') iatom, " ", element_symbol, atomic_charges(iatom)
105 … WRITE (scr, '(I6,A2,A2,F12.6)') iatom, " ", element_symbol, zeff - electronic_charges(iatom, 1)
108 WRITE (scr, '(I6,A2,A2,2F12.6)') iatom, " ", element_symbol, &
149 CHARACTER(LEN=2) :: element_symbol local
166 element_symbol=element_symbol, kind_number=ikind)
170 WRITE (scr, '(a,a2)') ' element_symbol= ', element_symbol
216 CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, element_symbol=el1)
[all …]
H A Dbasis_set_output.F58 CHARACTER(LEN=2) :: element_symbol local
91 CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
102 CALL basis_out(orb_basis, element_symbol, bname, iunit)
106 CALL basis_out(ri_aux_basis, element_symbol, bname, iunit)
110 CALL basis_out(ri_hxc_basis, element_symbol, bname, iunit)
114 CALL basis_out(lri_aux_basis, element_symbol, bname, iunit)
118 CALL basis_out(aux_fit_basis, element_symbol, bname, iunit)
122 CALL basis_out(ri_xas_basis, element_symbol, bname, iunit)
142 SUBROUTINE basis_out(basis, element_symbol, bname, iunit) argument
144 CHARACTER(LEN=*), INTENT(IN) :: element_symbol, bname local
[all …]
H A Dmolden_utils.F72 CHARACTER(LEN=2) :: element_symbol local
120 element_symbol=element_symbol)
121 CALL get_ptable_info(element_symbol, number=z)
124 element_symbol, i, z, particle_set(i)%r(:)
131 element_symbol=element_symbol)
292 element_symbol=element_symbol, kind_number=ikind)
442 element_symbol=element_symbol)
443 CALL get_ptable_info(element_symbol, number=z)
446 element_symbol, i, z, particles(i)%r(:)
456 element_symbol=element_symbol)
[all …]
H A Dqs_gcp_utils.F168 CHARACTER(LEN=2) :: element_symbol local
185 CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
186 CALL get_ptable_info(element_symbol, number=za)
210 CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
211 CALL get_ptable_info(element_symbol, number=za)
221 IF (TRIM(aname) == element_symbol) THEN
235 element_symbol = TRIM(gcp_env%kind_type(i))
236 CALL get_ptable_info(element_symbol, number=za)
H A Dmanybody_siepmann.F194 element_symbol=element_symbol)
195 IF (element_symbol /= "O") RETURN
352 element_symbol=element_symbol)
353 IF (element_symbol /= "O") RETURN
359 element_symbol=element_symbol)
360 IF (element_symbol /= "H") CYCLE
464 element_symbol=element_symbol)
578 element_symbol=element_symbol)
579 IF (element_symbol /= "O") RETURN
666 element_symbol=element_symbol)
[all …]
H A Dqs_cdft_utils.F278 … CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, element_symbol=element_symbol, &
289 … CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, element_symbol=element_symbol)
305 … CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, element_symbol=element_symbol)
1066 … CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, element_symbol=element_symbol)
1082 … CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, element_symbol=element_symbol)
1155 element_symbol=element_symbol, &
1174 element_symbol=element_symbol, &
1178 jatom, ADJUSTR(element_symbol), &
1205 element_symbol=element_symbol, &
1240 element_symbol=element_symbol, &
[all …]
H A Dparticle_methods.F193 CHARACTER(LEN=2) :: element_symbol local
228 element_symbol=element_symbol)
229 IF (LEN_TRIM(element_symbol) == 0) THEN
237 name = TRIM(element_symbol)
414 element_symbol=element_symbol, name=atm_name, &
416 IF (LEN_TRIM(element_symbol) == 0) THEN
556 CHARACTER(LEN=2) :: element_symbol local
582 element_symbol=element_symbol, &
588 iatom, ikind, element_symbol, z, &
719 element_symbol=element_symbol)
[all …]
H A Dnegf_atom_map.F50 CHARACTER(len=2) :: element_symbol component
109 … CALL get_qs_kind(qs_kind_set_device(ikind), element_symbol=element_device, nsgf=nsgf_device)
115 IF (kind_groups_contact(ikind_contact)%element_symbol == element_device .AND. &
184 …CALL get_qs_kind(qs_kind_set(ikind), element_symbol=kind_groups(ikind)%element_symbol, nsgf=kind_g…
H A Dxtb_parameters.F180 SUBROUTINE xtb_parameters_init(param, element_symbol, parameter_file_path, parameter_file_name, & argument
184 CHARACTER(LEN=2), INTENT(IN) :: element_symbol local
207 esym = element_symbol
249 param%symbol = element_symbol
251 CALL get_ptable_info(element_symbol, number=ia)
263 CALL cp_warn(__LOCATION__, "xTB parameters for element "//element_symbol// &
276 SUBROUTINE xtb_parameters_read(param, element_symbol, xtb_section) argument
279 CHARACTER(LEN=2), INTENT(IN) :: element_symbol local
342 IF (label == element_symbol) THEN
385 param%symbol = element_symbol
[all …]
H A Dauto_basis.F60 CHARACTER(LEN=2) :: element_symbol local
92 CALL get_qs_kind(qs_kind, zeff=zval, elec_conf=econf, element_symbol=element_symbol)
93 CALL get_ptable_info(element_symbol, ielement=z)
192 bsname = TRIM(element_symbol)//"-RI-AUX-"//TRIM(orb_basis_set%name)
218 CHARACTER(LEN=2) :: element_symbol local
243 CALL get_qs_kind(qs_kind, zeff=zval, elec_conf=econf, element_symbol=element_symbol)
244 CALL get_ptable_info(element_symbol, ielement=z)
337 bsname = TRIM(element_symbol)//"-LRI-AUX-"//TRIM(orb_basis_set%name)
361 CHARACTER(LEN=2) :: element_symbol local
385 CALL get_qs_kind(qs_kind, zeff=zvel, elec_conf=econf, element_symbol=element_symbol)
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/
H A Datomic_kind_types.F48 CHARACTER(LEN=2) :: element_symbol = "" component
140 element_symbol, name, mass, kind_number, natom, atom_list, & argument
146 CHARACTER(LEN=2), INTENT(OUT), OPTIONAL :: element_symbol local
163 IF (PRESENT(element_symbol)) element_symbol = atomic_kind%element_symbol
171 CALL get_ptable_info(atomic_kind%element_symbol, number=z)
174 CALL get_ptable_info(atomic_kind%element_symbol, covalent_radius=rcov)
177 CALL get_ptable_info(atomic_kind%element_symbol, vdw_radius=rvdw)
337 SUBROUTINE set_atomic_kind(atomic_kind, element_symbol, name, mass, kind_number, & argument
343 CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: element_symbol, name local
359 IF (PRESENT(element_symbol)) atomic_kind%element_symbol = element_symbol
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/
H A Datomic_kind_types.F48 CHARACTER(LEN=2) :: element_symbol = "" component
140 element_symbol, name, mass, kind_number, natom, atom_list, & argument
146 CHARACTER(LEN=2), INTENT(OUT), OPTIONAL :: element_symbol local
163 IF (PRESENT(element_symbol)) element_symbol = atomic_kind%element_symbol
171 CALL get_ptable_info(atomic_kind%element_symbol, number=z)
174 CALL get_ptable_info(atomic_kind%element_symbol, covalent_radius=rcov)
177 CALL get_ptable_info(atomic_kind%element_symbol, vdw_radius=rvdw)
337 SUBROUTINE set_atomic_kind(atomic_kind, element_symbol, name, mass, kind_number, & argument
343 CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: element_symbol, name local
359 IF (PRESENT(element_symbol)) atomic_kind%element_symbol = element_symbol
[all …]
/dports/science/libint2/libint-2.7.1/include/libint2/
H A Datom.h117 std::string element_symbol; variable
119 iss >> element_symbol >> x >> y >> z;
141 if (strcaseequal("AA", element_symbol))
143 if (strcaseequal("BB", element_symbol))
145 if (strcaseequal("CC", element_symbol))
161 if (strcaseequal(e.symbol, element_symbol)) {
168 oss << caller << ": element symbol \"" << element_symbol
/dports/science/mcxtrace-comps/mcxtrace-comps-1.2-src/data/
H A Dget_xray_db_data23 element_symbol=`w3m -T text/html -dump $tfile |head -c 2`
24 echo writing output to $element_symbol.txt
26 w3m -T text/html -dump $tfile |sed '{1,100 s/^[^0-9\n]/#&/}' |sed '{s/^$/#/}' >$element_symbol.txt

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