/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | basis_set_output.F | 58 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 …]
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H A D | atomic_charges.F | 58 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 …]
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H A D | molden_utils.F | 72 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 …]
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H A D | qs_gcp_utils.F | 168 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)
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H A D | manybody_siepmann.F | 194 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 …]
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H A D | qs_cdft_utils.F | 279 … 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 …]
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H A D | particle_methods.F | 192 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 …]
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H A D | negf_atom_map.F | 50 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…
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H A D | xtb_parameters.F | 181 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 …]
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H A D | auto_basis.F | 65 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 …]
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H A D | topology_util.F | 1169 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | atomic_charges.F | 58 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 …]
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H A D | basis_set_output.F | 58 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 …]
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H A D | molden_utils.F | 72 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 …]
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H A D | qs_gcp_utils.F | 168 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)
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H A D | manybody_siepmann.F | 194 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 …]
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H A D | qs_cdft_utils.F | 278 … 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 …]
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H A D | particle_methods.F | 193 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 …]
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H A D | negf_atom_map.F | 50 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…
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H A D | xtb_parameters.F | 180 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 …]
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H A D | auto_basis.F | 60 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 …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
H A D | atomic_kind_types.F | 48 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
H A D | atomic_kind_types.F | 48 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 …]
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/dports/science/libint2/libint-2.7.1/include/libint2/ |
H A D | atom.h | 117 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
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/dports/science/mcxtrace-comps/mcxtrace-comps-1.2-src/data/ |
H A D | get_xray_db_data | 23 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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