| /dports/science/nwchem-data/nwchem-7.0.2-release/src/qmmm/ |
| H A D | qmmm_geom.F | 17 integer irtdb local
124 integer irtdb local
306 integer irtdb local
380 integer irtdb local
679 integer irtdb local
735 integer irtdb local
770 integer irtdb local
806 integer irtdb local
840 integer irtdb local
872 integer irtdb local
[all …]
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| H A D | qmmm_output.F | 41 subroutine qmmm_print_params(irtdb) argument
127 subroutine qmmm_print_energy(irtdb) argument
198 subroutine qmmm_print_spring_energy(irtdb) argument
236 subroutine qmmm_print_energy3(irtdb) argument
309 subroutine qmmm_print_energy2(irtdb) argument
369 subroutine qmmm_print_energy1(irtdb,tot_energy,qm_energy) argument
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| H A D | qmmm_data.F | 1 subroutine qmmm_data_init(irtdb) argument
39 subroutine qmmm_data_rdinp(irtdb) argument
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| H A D | qmmm_lbfgsb.F | 49 integer irtdb local
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| H A D | task_qmmm_gradient.F | 257 integer irtdb local
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| H A D | qmmm_cons.F | 5 subroutine qmmm_cons_init(irtdb) argument
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/qmmm/ |
| H A D | qmmm_output.F | 41 subroutine qmmm_print_params(irtdb) argument
127 subroutine qmmm_print_energy(irtdb) argument
198 subroutine qmmm_print_spring_energy(irtdb) argument
236 subroutine qmmm_print_energy3(irtdb) argument
309 subroutine qmmm_print_energy2(irtdb) argument
369 subroutine qmmm_print_energy1(irtdb,tot_energy,qm_energy) argument
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| H A D | qmmm_geom.F | 17 integer irtdb local
124 integer irtdb local
194 integer irtdb local
306 integer irtdb local
380 integer irtdb local
679 integer irtdb local
735 integer irtdb local
770 integer irtdb local
806 integer irtdb local
840 integer irtdb local
[all …]
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| H A D | qmmm_data.F | 1 subroutine qmmm_data_init(irtdb) argument
12 integer irtdb local
39 subroutine qmmm_data_rdinp(irtdb) argument
52 integer irtdb local
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| H A D | qmmm_lbfgsb.F | 49 integer irtdb local
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| H A D | qmmm_cons.F | 5 subroutine qmmm_cons_init(irtdb) argument
17 integer irtdb local
118 subroutine qmmm_cons_init0(irtdb) argument
130 integer irtdb local
433 subroutine qmmm_cons_set0(irtdb) argument
445 integer irtdb local
543 subroutine qmmm_cons_reaction(irtdb,do_grad,etot,g) argument
553 integer irtdb local
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| H A D | qmmm.F | 58 integer irtdb local
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| H A D | qmmm_link.F | 4 subroutine qmmm_links_init(irtdb) argument
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/bq/ |
| H A D | bq_rtdb.F | 58 integer irtdb !< [Input] The RTDB handle local
125 subroutine bq_rtdb_delete(irtdb,namespace) argument
130 integer irtdb !< [Input] The RTDB handle local
171 integer irtdb !< [Input] The RTDB handle local
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/bq/ |
| H A D | bq_rtdb.F | 58 integer irtdb !< [Input] The RTDB handle local
125 subroutine bq_rtdb_delete(irtdb,namespace) argument
130 integer irtdb !< [Input] The RTDB handle local
171 integer irtdb !< [Input] The RTDB handle local
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/mm/ |
| H A D | mm_cons.F | 1 subroutine mm_cons_reaction(irtdb,do_grad,etot,g) argument
13 integer irtdb local
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/mm/ |
| H A D | mm_cons.F | 1 subroutine mm_cons_reaction(irtdb,do_grad,etot,g) argument
13 integer irtdb local
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/prepar/ |
| H A D | pre_task1.F | 12 integer irtdb local
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/ |
| H A D | int_init.F | 69 integer irtdb local
70 common /int_rtdb/irtdb ! rtdb member variable handle local
542 integer irtdb local
543 common /int_rtdb/irtdb local
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/ |
| H A D | argos_prepare_paths2.F | 13 integer irtdb local
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/qmd/ |
| H A D | qmd_main.F | 1 subroutine qmd_forces(irtdb,isag,isat,xs,fs,msa,nsa,energy,lesp) argument
91 subroutine qmd_f(irtdb,isag,buf,fs,msa,nsa,energy) argument
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/qmd/ |
| H A D | qmd_main.F | 1 subroutine qmd_forces(irtdb,isag,isat,xs,fs,msa,nsa,energy,lesp) argument
91 subroutine qmd_f(irtdb,isag,buf,fs,msa,nsa,energy) argument
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/driver/ |
| H A D | lbfgs_driver.F | 8 integer irtdb local
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/esp/ |
| H A D | esp_input.F | 1 subroutine esp_input(irtdb) argument
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/esp/ |
| H A D | esp_input.F | 1 subroutine esp_input(irtdb) argument
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