| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/input/ |
| H A D | input_parse.F | 60 call task_input(rtdb)
64 call geom_input(rtdb)
66 call bsse_input(rtdb)
68 call bas_input(rtdb)
78 call bas_input(rtdb)
80 call bas_input(rtdb)
85 call scf_input(rtdb)
87 call mp2_input(rtdb)
383 integer rtdb local
391 integer rtdb local
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/input/ |
| H A D | input_parse.F | 60 call task_input(rtdb)
64 call geom_input(rtdb)
66 call bsse_input(rtdb)
68 call bas_input(rtdb)
78 call bas_input(rtdb)
80 call bas_input(rtdb)
85 call scf_input(rtdb)
87 call mp2_input(rtdb)
381 integer rtdb local
389 integer rtdb local
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/task/ |
| H A D | task_energy.F | 197 integer rtdb
268 status = scf(rtdb)
382 status = rimp2(rtdb)
384 status = rimp2g(rtdb)
391 status = ccsd(rtdb)
394 status = ccsd(rtdb)
397 status = ccsd(rtdb)
399 status = mcscf(rtdb)
401 status = selci(rtdb)
416 status = nwmd(rtdb)
[all …]
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| H A D | task_gradient.F | 18 logical function task_gradient(rtdb)
130 status = oniom_gradient(rtdb)
152 ocons = cons_active(rtdb)
158 call bq_force(rtdb)
233 integer rtdb
358 status=task_num_grad(rtdb)
364 status=task_num_grad(rtdb)
370 status=task_num_grad(rtdb)
379 status=task_num_grad(rtdb)
511 status = pspw_gradient(rtdb)
[all …]
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| H A D | task.F | 20 subroutine task(rtdb) argument
240 status = mmi_init(rtdb)
257 status = bq_init(rtdb)
343 status=prepar(rtdb)
345 status=analyz(rtdb)
347 status=analyz(rtdb)
349 status=diana(rtdb)
351 status=lucia(rtdb)
398 status=task_neb(rtdb)
511 status = bq_end(rtdb)
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/task/ |
| H A D | task_energy.F | 197 integer rtdb
268 status = scf(rtdb)
382 status = rimp2(rtdb)
384 status = rimp2g(rtdb)
391 status = ccsd(rtdb)
394 status = ccsd(rtdb)
397 status = ccsd(rtdb)
399 status = mcscf(rtdb)
401 status = selci(rtdb)
416 status = nwmd(rtdb)
[all …]
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| H A D | task_gradient.F | 18 logical function task_gradient(rtdb)
130 status = oniom_gradient(rtdb)
152 ocons = cons_active(rtdb)
158 call bq_force(rtdb)
233 integer rtdb
358 status=task_num_grad(rtdb)
364 status=task_num_grad(rtdb)
370 status=task_num_grad(rtdb)
379 status=task_num_grad(rtdb)
511 status = pspw_gradient(rtdb)
[all …]
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| H A D | task.F | 20 subroutine task(rtdb) argument
237 status = mmi_init(rtdb)
254 status = bq_init(rtdb)
340 status=prepar(rtdb)
342 status=analyz(rtdb)
344 status=analyz(rtdb)
346 status=diana(rtdb)
348 status=lucia(rtdb)
395 status=task_neb(rtdb)
506 status = bq_end(rtdb)
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/control/ |
| H A D | control.F | 13 integer rtdb
63 trtdb = rtdb
1374 integer rtdb local
1506 integer rtdb
1964 integer rtdb
1989 integer rtdb
2014 integer rtdb
2059 integer rtdb
2558 integer rtdb
2618 integer rtdb
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/ |
| H A D | nwpw_input.F | 11 subroutine nwpw_input(rtdb) argument
13 integer rtdb local
206 call nwpw_default(rtdb)
288 600 call cpsd_input(rtdb)
295 700 call cgsd_input(rtdb)
302 800 call cpmd_input(rtdb)
331 1300 call analysis_input(rtdb)
371 1700 call band_input(rtdb)
1001 4300 call frac_occ_input(rtdb)
1964 7600 call tamd_input(rtdb)
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/ |
| H A D | nwpw_input.F | 11 subroutine nwpw_input(rtdb) argument
13 integer rtdb local
193 call nwpw_default(rtdb)
274 600 call cpsd_input(rtdb)
281 700 call cgsd_input(rtdb)
288 800 call cpmd_input(rtdb)
317 1300 call analysis_input(rtdb)
357 1700 call band_input(rtdb)
928 4300 call frac_occ_input(rtdb)
1830 7600 call tamd_input(rtdb)
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/mm/ |
| H A D | mm_data.F | 3 function mmi_init(rtdb)
13 integer rtdb
67 integer rtdb local
219 integer rtdb local
311 integer rtdb local
440 integer rtdb local
464 integer rtdb local
491 integer rtdb local
555 integer rtdb local
743 integer rtdb
[all …]
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| H A D | mm_neb.F | 1 subroutine mm_neb_init(rtdb) argument
12 integer rtdb local
85 integer rtdb local
101 call mm_vdw_init(rtdb)
105 call mm_bq_init(rtdb)
117 integer rtdb local
172 integer rtdb local
188 call mm_vdw_init(rtdb)
199 call mm_bq_init(rtdb)
215 integer rtdb
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/mm/ |
| H A D | mm_data.F | 3 function mmi_init(rtdb)
13 integer rtdb
67 integer rtdb local
219 integer rtdb local
311 integer rtdb local
440 integer rtdb local
464 integer rtdb local
491 integer rtdb local
555 integer rtdb local
743 integer rtdb
[all …]
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| H A D | mm_neb.F | 1 subroutine mm_neb_init(rtdb) argument
12 integer rtdb local
85 integer rtdb local
101 call mm_vdw_init(rtdb)
105 call mm_bq_init(rtdb)
117 integer rtdb local
172 integer rtdb local
188 call mm_vdw_init(rtdb)
199 call mm_bq_init(rtdb)
215 integer rtdb
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/control/ |
| H A D | control.F | 13 integer rtdb
63 trtdb = rtdb
1333 integer rtdb local
1465 integer rtdb
1923 integer rtdb
1948 integer rtdb
1973 integer rtdb
2018 integer rtdb
2503 integer rtdb
2563 integer rtdb
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/ccca/ |
| H A D | ccca_utils.F | 1 subroutine ccca_setup_basis(rtdb,tm) argument
14 integer rtdb
181 integer rtdb local
259 integer rtdb local
565 integer rtdb,ofile,nops local
628 integer rtdb local
832 integer rtdb local
974 integer rtdb local
1186 call ccca_print(rtdb)
1206 integer rtdb
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ccca/ |
| H A D | ccca_utils.F | 1 subroutine ccca_setup_basis(rtdb,tm) argument
14 integer rtdb
181 integer rtdb local
259 integer rtdb local
565 integer rtdb,ofile,nops local
628 integer rtdb local
832 integer rtdb local
974 integer rtdb local
1186 call ccca_print(rtdb)
1206 integer rtdb
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/input_dft/ |
| H A D | dft_rdinput.F | 1 Subroutine dft_rdinput(rtdb) argument
130 call nxtask_init(rtdb)
135 if (.not. rtdb_put(rtdb, 'dft:diis',
159 if (.not.rtdb_put(rtdb,'dft:incore',
179 if (.not. rtdb_put(rtdb, 'dft:lb94',
187 if (.not. rtdb_put(rtdb, 'dft:cs00',
195 if (.not. rtdb_put(rtdb, 'dft:ncap',
233 if (.not. rtdb_put(rtdb, 'dft:ipol',
274 if (.not. rtdb_put(rtdb, 'dft:noio',
449 if (.not. rtdb_put(rtdb, 'dft:ncysh',
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/ |
| H A D | scf_get_info.F | 11 subroutine scf_init(rtdb) argument
72 call int_init(rtdb, 1, basis)
300 integer rtdb
352 integer rtdb local
476 integer rtdb local
481 call fock_2e_tidy(rtdb)
487 subroutine scf_tidy(rtdb) argument
498 integer rtdb local
522 call fock_2e_tidy(rtdb)
528 call cosmo_tidy(rtdb)
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ |
| H A D | tce_input.F | 4 subroutine tce_input(rtdb) argument
81 integer rtdb local
138 if (.not.rtdb_cget(rtdb,'tce:module',1,module))
409 call freeze_input(rtdb,'tce')
439 if (.not.rtdb_cput(rtdb,'tce:model',1,model))
449 if (.not.rtdb_cput(rtdb,'tce:model',1,model))
459 if (.not.rtdb_cput(rtdb,'tce:model',1,model))
1427 call tce_prop_input(rtdb)
1545 call util_print_input(rtdb,'tce')
1565 subroutine tce_prop_input(rtdb) argument
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/ |
| H A D | tce_input.F | 4 subroutine tce_input(rtdb) argument
81 integer rtdb local
138 if (.not.rtdb_cget(rtdb,'tce:module',1,module))
409 call freeze_input(rtdb,'tce')
439 if (.not.rtdb_cput(rtdb,'tce:model',1,model))
449 if (.not.rtdb_cput(rtdb,'tce:model',1,model))
459 if (.not.rtdb_cput(rtdb,'tce:model',1,model))
1424 call tce_prop_input(rtdb)
1542 call util_print_input(rtdb,'tce')
1562 subroutine tce_prop_input(rtdb) argument
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/input_dft/ |
| H A D | dft_rdinput.F | 1 Subroutine dft_rdinput(rtdb) argument
130 call nxtask_init(rtdb)
135 if (.not. rtdb_put(rtdb, 'dft:diis',
159 if (.not.rtdb_put(rtdb,'dft:incore',
179 if (.not. rtdb_put(rtdb, 'dft:lb94',
187 if (.not. rtdb_put(rtdb, 'dft:cs00',
195 if (.not. rtdb_put(rtdb, 'dft:ncap',
233 if (.not. rtdb_put(rtdb, 'dft:ipol',
274 if (.not. rtdb_put(rtdb, 'dft:noio',
449 if (.not. rtdb_put(rtdb, 'dft:ncysh',
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/lr_tddft/ |
| H A D | tddft_input.F | 1 subroutine tddft_input(rtdb) argument
55 integer rtdb
99 if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda))
112 if (.not.rtdb_put(rtdb,'tddft:ecut',mt_dbl,1,ecut))
114 if (.not.rtdb_put(rtdb,'tddft:lecut',mt_log,1,lecut))
255 if (.not.rtdb_put(rtdb,'tddft:gmh',mt_log,1,gmh))
270 call freeze_input(rtdb,'tddft')
276 if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda))
284 if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda))
292 if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda))
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/lr_tddft/ |
| H A D | tddft_input.F | 1 subroutine tddft_input(rtdb) argument
55 integer rtdb
99 if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda))
112 if (.not.rtdb_put(rtdb,'tddft:ecut',mt_dbl,1,ecut))
114 if (.not.rtdb_put(rtdb,'tddft:lecut',mt_log,1,lecut))
255 if (.not.rtdb_put(rtdb,'tddft:gmh',mt_log,1,gmh))
270 call freeze_input(rtdb,'tddft')
276 if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda))
284 if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda))
292 if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda))
[all …]
|