| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/fe2-broken-symm/ |
| H A D | fe2-broken-symm.nw | 33 noscf
45 noscf
58 noscf
62 unset dft:noscf
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/fe2-broken-symm/ |
| H A D | fe2-broken-symm.nw | 33 noscf
45 noscf
58 noscf
62 unset dft:noscf
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/ |
| H A D | rohf_nr_sol.F | 49 logical noscf ! one-shot energy
265 noscf = .false.
266 if (.not.rtdb_get(rtdb, 'scf:noscf', mt_log, 1, noscf))
267 & noscf=.false.
268 if (noscf) converged = .true.
382 if (.not.noscf) then ! bypass for noscf
|
| H A D | uhf.F | 271 logical noscf ! one-shot energy option
360 noscf = .false.
361 if (.not.rtdb_get(rtdb, 'scf:noscf', mt_log, 1, noscf))
362 & noscf=.false.
363 if (noscf) converged = .true.
418 if (.not.noscf) then ! bypass for noscf
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/ |
| H A D | rohf_nr_sol.F | 49 logical noscf ! one-shot energy
265 noscf = .false.
266 if (.not.rtdb_get(rtdb, 'scf:noscf', mt_log, 1, noscf))
267 & noscf=.false.
268 if (noscf) converged = .true.
382 if (.not.noscf) then ! bypass for noscf
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/ch3radical_unrot_restart/ |
| H A D | ch3radical_unrot_restart.nw | 3 # Step 2: Run after commenting out start line, uncommenting restart line, noscf and hessian block
26 # noscf
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/hess_nh3_ub3lyp_restart/ |
| H A D | hess_nh3_ub3lyp_restart.nw | 3 # Step 2: Run after commenting out start line, uncommenting restart line, noscf and hessian block
30 # noscf
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/ch3radical_unrot_restart/ |
| H A D | ch3radical_unrot_restart.nw | 3 # Step 2: Run after commenting out start line, uncommenting restart line, noscf and hessian block
26 # noscf
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/hess_nh3_ub3lyp_restart/ |
| H A D | hess_nh3_ub3lyp_restart.nw | 3 # Step 2: Run after commenting out start line, uncommenting restart line, noscf and hessian block
30 # noscf
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/hess_c6h6_restart/ |
| H A D | hess_c6h6_restart.nw | 3 # Step 2: Run after commenting out start line, uncommenting restart line, noscf and hessian block
32 # noscf
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/hess_c6h6_restart/ |
| H A D | hess_c6h6_restart.nw | 3 # Step 2: Run after commenting out start line, uncommenting restart line, noscf and hessian block
32 # noscf
|
| /dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/src/ |
| H A D | scf.f90 | 22 tau, vtau, vsic, vsicnew, vhn1, egc, relpert, noscf
90 IF (noscf) GOTO 500
138 500 IF (noscf) THEN
|
| H A D | starting_potential.f90 | 20 use ld1inc, only : frozen_core, noscf
50 if (noscf) then
|
| H A D | ld1_readin.f90 | 46 relpert, noscf, max_out_wfc, &
97 noscf, & ! if .true. the charge density is not computed local
215 noscf = .false.
271 if ( noscf .and. iswitch /= 1) call errore('ld1_readin',&
273 if ( noscf .and. lsd == 1 ) call errore('ld1_readin',&
685 nld, noscf, relpert, file_charge, max_out_wfc
706 call mp_bcast( noscf, ionode_id, world_comm )
|
| H A D | elsd.f90 | 22 use ld1inc, only: vx, noscf, tau, vtau
36 if (noscf) return
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/h2o-noscf/ |
| H A D | h2o-noscf.nw | 21 noscf
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/h2o-noscf/ |
| H A D | h2o-noscf.nw | 21 noscf
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/h2o_core_hole/ |
| H A D | h2o_core_hole_repop.nw | 25 noscf
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/h2o_core_hole/ |
| H A D | h2o_core_hole_repop.nw | 25 noscf
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/ducc_be/ |
| H A D | ducc_be.nw | 19 noscf
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/ducc_be/ |
| H A D | ducc_be.nw | 19 noscf
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/scf_dft/ |
| H A D | dft_scf.F | 139 logical last_time_energy,noscf
1261 noscf = .false.
1262 if (.not.rtdb_get(rtdb, 'dft:noscf', mt_log, 1, noscf))
1263 & noscf=.false.
1264 if (noscf) then
2246 if (noscf) then
2247 noscf = .false.
2248 if (.not.rtdb_put(rtdb, 'dft:noscf', mt_log, 1, noscf))
2276 if (icall(1).gt.0 .or. noscf)then
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/scf_dft/ |
| H A D | dft_scf.F | 139 logical last_time_energy,noscf
1261 noscf = .false.
1262 if (.not.rtdb_get(rtdb, 'dft:noscf', mt_log, 1, noscf))
1263 & noscf=.false.
1264 if (noscf) then
2246 if (noscf) then
2247 noscf = .false.
2248 if (.not.rtdb_put(rtdb, 'dft:noscf', mt_log, 1, noscf))
2276 if (icall(1).gt.0 .or. noscf)then
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/input_dft/ |
| H A D | dft_input.F | 46 logical noscf
698 3100 noscf = .true.
699 if (.not. rtdb_put(rtdb, 'dft:noscf', mt_log, 1, noscf))
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/input_dft/ |
| H A D | dft_input.F | 46 logical noscf
684 3100 noscf = .true.
685 if (.not. rtdb_put(rtdb, 'dft:noscf', mt_log, 1, noscf))
|