| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/property/ |
| H A D | aor_write_roadata.F | 2 & (luout, alfa, beta, gp, dipquad, dqpol) argument
4 integer luout local
8 write (luout,'(/1x,a)') 'roa begin'
9 write (luout,'(/1x,a)') 'alpha:'
20 write (luout,'(/1x,a)') 'beta:'
88 write (luout,'(/1x,a/)') 'roa end'
101 integer luout local
108 write (luout,'(/1x,a)') 'roa begin'
120 write (luout,'(/1x,a)') 'alpha im:'
153 write (luout,'(/1x,a)') 'beta im:'
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/property/ |
| H A D | aor_write_roadata.F | 2 & (luout, alfa, beta, gp, dipquad, dqpol)
4 integer luout
8 write (luout,'(/1x,a)') 'roa begin'
9 write (luout,'(/1x,a)') 'alpha:'
20 write (luout,'(/1x,a)') 'beta:'
88 write (luout,'(/1x,a/)') 'roa end'
101 integer luout
108 write (luout,'(/1x,a)') 'roa begin'
120 write (luout,'(/1x,a)') 'alpha im:'
153 write (luout,'(/1x,a)') 'beta im:'
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/rt_tddft/rtutils/ |
| H A D | rt_tddft_header.F | 49 write (luout, *) ""
50 write (luout, *) ""
53 write (luout, fmtint)
66 write (luout, fmtint)
68 write (luout, fmtint)
80 write (luout, *) ""
81 write (luout, *) ""
97 write (luout, *) ""
98 write (luout, *) ""
143 write (luout, *) ""
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/rt_tddft/rtutils/ |
| H A D | rt_tddft_header.F | 49 write (luout, *) ""
50 write (luout, *) ""
53 write (luout, fmtint)
66 write (luout, fmtint)
68 write (luout, fmtint)
80 write (luout, *) ""
81 write (luout, *) ""
97 write (luout, *) ""
98 write (luout, *) ""
143 write (luout, *) ""
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/util/ |
| H A D | dft_print_mats.F | 57 write (luout, *) ""
66 write (luout, *) ""
70 write (luout, *) ""
76 write (luout, *) ""
80 write (luout, *) ""
89 write (luout, *) ""
95 write (luout, *) ""
104 write (luout, *) ""
201 write (luout, *) ""
210 write (luout, *) ""
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/util/ |
| H A D | dft_print_mats.F | 57 write (luout, *) ""
66 write (luout, *) ""
70 write (luout, *) ""
76 write (luout, *) ""
80 write (luout, *) ""
89 write (luout, *) ""
95 write (luout, *) ""
104 write (luout, *) ""
201 write (luout, *) ""
210 write (luout, *) ""
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/int/ |
| H A D | hf3pot.F | 67 write(luout,*)'lscr',lscr
113 write(luout,*)
115 write(luout,*)
130 write(luout,*)
136 write(luout,*)
163 write(luout,*)
171 write(luout,*)
198 write(luout,*)
200 write(luout,*)
213 write(luout,*)
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/int/ |
| H A D | hf3pot.F | 67 write(luout,*)'lscr',lscr
113 write(luout,*)
115 write(luout,*)
130 write(luout,*)
136 write(luout,*)
163 write(luout,*)
171 write(luout,*)
198 write(luout,*)
200 write(luout,*)
213 write(luout,*)
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwxc/ |
| H A D | nwxc_nwchem.F | 158 write(luout,*)
554 call util_flush(luout)
559 write(luout,*)
619 write(luout,20)"NWXCP_LDA",NWXCP_LDA
620 write(luout,20)"NWXCP_M05",NWXCP_M05
622 write(luout,20)"NWXCP_M06",NWXCP_M06
628 write(luout,20)"NWXCP_M11",NWXCP_M11
641 write(luout,*)
673 call util_flush(luout)
714 write(luout,*)
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwxc/ |
| H A D | nwxc_nwchem.F | 158 write(luout,*)
554 call util_flush(luout)
559 write(luout,*)
619 write(luout,20)"NWXCP_LDA",NWXCP_LDA
620 write(luout,20)"NWXCP_M05",NWXCP_M05
622 write(luout,20)"NWXCP_M06",NWXCP_M06
628 write(luout,20)"NWXCP_M11",NWXCP_M11
641 write(luout,*)
673 call util_flush(luout)
714 write(luout,*)
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/nwpwxc/ |
| H A D | nwpwxc_nwchem.F | 152 write(luout,*)
533 call util_flush(luout)
538 write(luout,*)
600 write(luout,20)"NWXCP_LDA",NWXCP_LDA
601 write(luout,20)"NWXCP_M05",NWXCP_M05
603 write(luout,20)"NWXCP_M06",NWXCP_M06
609 write(luout,20)"NWXCP_M11",NWXCP_M11
623 write(luout,*)
655 call util_flush(luout)
698 write(luout,*)
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/ |
| H A D | nwpwxc_nwchem.F | 152 write(luout,*)
533 call util_flush(luout)
538 write(luout,*)
600 write(luout,20)"NWXCP_LDA",NWXCP_LDA
601 write(luout,20)"NWXCP_M05",NWXCP_M05
603 write(luout,20)"NWXCP_M06",NWXCP_M06
609 write(luout,20)"NWXCP_M11",NWXCP_M11
623 write(luout,*)
655 call util_flush(luout)
698 write(luout,*)
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/ofpw/cpsd/ |
| H A D | ofpwsd.F | 169 write(luout,1000)
170 write(luout,1010)
171 write(luout,1020)
172 write(luout,1010)
173 write(luout,1030)
174 write(luout,1010)
175 write(luout,1035)
549 > write(luout,*)
628 write(luout,*)
756 write(luout,*)
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/ofpw/cpsd/ |
| H A D | ofpwsd.F | 169 write(luout,1000)
170 write(luout,1010)
171 write(luout,1020)
172 write(luout,1010)
173 write(luout,1030)
174 write(luout,1010)
175 write(luout,1035)
549 > write(luout,*)
628 write(luout,*)
756 write(luout,*)
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cpsd/ |
| H A D | cpsdv5.F | 249 write(luout,1000)
250 write(luout,1010)
251 write(luout,1020)
252 write(luout,1010)
253 write(luout,1030)
254 write(luout,1010)
255 write(luout,1035)
816 > write(luout,*)
988 write(luout,*)
1333 write(luout,*)
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/ofpw/minimizer/ |
| H A D | ofpw_minimizer.F | 180 write(luout,1000)
181 write(luout,1010)
182 write(luout,1020)
183 write(luout,1010)
184 write(luout,1030)
185 write(luout,1010)
186 write(luout,1035)
187 write(luout,1010)
188 write(luout,1040)
189 write(luout,1010)
[all …]
|
| H A D | ofpw_cgsd_energy.F | 80 write(luout,1301)
82 write(luout,1304)
150 > write(luout,*)
195 write(luout,1304)
196 write(luout,1410)
198 write(luout,*)
203 write(luout,1431)
204 write(luout,1432)
210 write(luout,1431)
211 write(luout,1432)
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/ofpw/minimizer/ |
| H A D | ofpw_minimizer.F | 180 write(luout,1000)
181 write(luout,1010)
182 write(luout,1020)
183 write(luout,1010)
184 write(luout,1030)
185 write(luout,1010)
186 write(luout,1035)
187 write(luout,1010)
188 write(luout,1040)
189 write(luout,1010)
[all …]
|
| H A D | ofpw_cgsd_energy.F | 80 write(luout,1301)
82 write(luout,1304)
150 > write(luout,*)
195 write(luout,1304)
196 write(luout,1410)
198 write(luout,*)
203 write(luout,1431)
204 write(luout,1432)
210 write(luout,1431)
211 write(luout,1432)
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/ |
| H A D | print_integrals.F | 24 write(luout,*) "===================================="
25 write(luout,*) "Begin kinetic 1-e integrals"
26 write(luout,*) "===================================="
30 write(luout,*) "===================================="
31 write(luout,*) "End kinetic 1-e integrals"
39 write(luout,*) "Begin potential 1-e integrals"
45 write(luout,*) "End potential 1-e integrals"
53 write(luout,*) "Begin overlap 1-e integrals"
59 write(luout,*) "End overlap 1-e integrals"
67 write(luout,*) "Begin all 2-e integrals"
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/ |
| H A D | print_integrals.F | 24 write(luout,*) "===================================="
25 write(luout,*) "Begin kinetic 1-e integrals"
26 write(luout,*) "===================================="
30 write(luout,*) "===================================="
31 write(luout,*) "End kinetic 1-e integrals"
39 write(luout,*) "Begin potential 1-e integrals"
45 write(luout,*) "End potential 1-e integrals"
53 write(luout,*) "Begin overlap 1-e integrals"
59 write(luout,*) "End overlap 1-e integrals"
67 write(luout,*) "Begin all 2-e integrals"
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/minimizer/ |
| H A D | band_minimizer.F | 200 write(luout,1000)
201 write(luout,1010)
202 write(luout,1020)
203 write(luout,1010)
204 write(luout,1030)
205 write(luout,1010)
206 write(luout,1035)
207 write(luout,1010)
208 write(luout,1040)
209 write(luout,1010)
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cgsd/ |
| H A D | cgsdv5.F | 215 write(luout,1000)
216 write(luout,1010)
217 write(luout,1020)
218 write(luout,1010)
219 write(luout,1030)
220 write(luout,1010)
221 write(luout,1035)
222 write(luout,1010)
223 write(luout,1040)
224 write(luout,1010)
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cgsd/ |
| H A D | cgsdv5.F | 223 write(luout,1000)
224 write(luout,1010)
225 write(luout,1020)
226 write(luout,1010)
227 write(luout,1030)
228 write(luout,1010)
229 write(luout,1035)
230 write(luout,1010)
231 write(luout,1040)
232 write(luout,1010)
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cpsd/ |
| H A D | cpsdv5.F | 225 write(luout,1000)
226 write(luout,1010)
227 write(luout,1020)
228 write(luout,1010)
229 write(luout,1030)
230 write(luout,1010)
231 write(luout,1035)
724 > write(luout,*)
887 write(luout,*)
1148 write(luout,*)
[all …]
|