| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cgsd/ |
| H A D | cgsd_noit_energy.F | 59 logical psp_pawexist,ion_disp_on
60 external psp_pawexist,ion_disp_on
84 if (psp_pawexist())
93 if (psp_pawexist()) then
150 if (psp_pawexist()) then
171 if (psp_pawexist())
219 if (psp_pawexist()) then
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| H A D | nominimize.F | 74 logical psp_pawexist
79 external psp_pawexist
152 if (psp_pawexist()) then
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| H A D | bfgsminimize.F | 104 logical psp_pawexist
109 external psp_pawexist
146 pawexist = psp_pawexist()
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| H A D | cgminimize.F | 105 logical psp_pawexist
110 external psp_pawexist
128 pawexist = psp_pawexist()
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| H A D | cgsdv5.F | 147 logical psp_pawexist,psp_paw_use_grid_cmp
148 external psp_pawexist,psp_paw_use_grid_cmp
324 if (psp_pawexist()) then
496 if (psp_pawexist()) then
748 if (psp_pawexist()) call nwpw_gintegrals_end()
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| H A D | cgsd_energy.F | 39 logical psp_pawexist,psp_U_psputerm,meta_found
50 external psp_pawexist,psp_U_psputerm,meta_found
95 if (psp_pawexist())
281 if (psp_pawexist()) then
341 if (psp_pawexist()) then
363 if (psp_pawexist())
418 if (psp_pawexist()) then
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cgsd/ |
| H A D | cgsd_noit_energy.F | 59 logical psp_pawexist,ion_disp_on
60 external psp_pawexist,ion_disp_on
89 if (psp_pawexist())
98 if (psp_pawexist()) then
155 if (psp_pawexist()) then
182 if (psp_pawexist())
236 if (psp_pawexist()) then
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| H A D | nominimize.F | 77 logical psp_pawexist
82 external psp_pawexist
190 if (psp_pawexist()) then
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| H A D | cgminimize.F | 115 logical psp_pawexist local
120 external psp_pawexist
143 pawexist = psp_pawexist()
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| H A D | bfgsminimize.F | 115 logical psp_pawexist local
120 external psp_pawexist
161 pawexist = psp_pawexist()
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| H A D | cgsdv5.F | 153 logical psp_pawexist,psp_paw_use_grid_cmp
154 external psp_pawexist,psp_paw_use_grid_cmp
332 if (psp_pawexist()) then
510 if (psp_pawexist()) then
784 if (psp_pawexist()) call nwpw_gintegrals_end()
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/psi/ |
| H A D | geodesic.F | 141 logical Dneall_m_push_get,Dneall_m_pop_stack,psp_pawexist
144 external Dneall_m_push_get,Dneall_m_pop_stack,psp_pawexist
156 if (psp_pawexist()) then
261 logical psp_pawexist
262 external psp_pawexist
308 if (psp_pawexist()) then
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/psi/ |
| H A D | geodesic.F | 141 logical Dneall_m_push_get,Dneall_m_pop_stack,psp_pawexist
144 external Dneall_m_push_get,Dneall_m_pop_stack,psp_pawexist
156 if (psp_pawexist()) then
264 logical psp_pawexist
265 external psp_pawexist
311 if (psp_pawexist()) then
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cpsd/ |
| H A D | inner_loop_md.F | 140 logical psp_pawexist
141 external psp_pawexist
274 if (psp_pawexist()) call nwpw_gintegrals_set(.true.)
472 if (psp_pawexist()) then
579 if (psp_pawexist()) then
608 if (psp_pawexist()) then
688 if (psp_pawexist()) call phafac() !*** reset phase factors to r1 ***
750 if ((.not.psp_pawexist()).or.(.not.nose)) then
803 if (psp_pawexist()) then
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| H A D | cpsdv5.F | 159 logical pspw_HFX,pspw_HFX_relaxed,psp_pawexist
163 external pspw_HFX,pspw_HFX_relaxed,psp_pawexist
413 if (psp_pawexist()) then
431 if (psp_pawexist()) then
468 if (psp_pawexist()) then
752 if (psp_pawexist()) then
778 if (psp_pawexist()) then
889 if (psp_pawexist()) then
904 if (psp_pawexist())
949 if (psp_pawexist()) then
[all …]
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| H A D | inner_loop.F | 94 logical control_move,psp_semicore,psp_pawexist
100 external control_move,psp_semicore,psp_pawexist
322 if (psp_pawexist()) call nwpw_gintegrals_set(.true.)
556 if (psp_pawexist()) then
591 if (psp_pawexist()) then
631 if ((move).and.(psp_pawexist())) call phafac() !*** reset phase factors to r1 ***
767 if (psp_pawexist()) then
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| H A D | cpmdv5.F | 201 logical psp_pawexist,ion_makehmass2,control_has_ngrid_small
202 external psp_pawexist,ion_makehmass2,control_has_ngrid_small
454 if (psp_pawexist()) then
1039 if (psp_pawexist()) then
1066 if (psp_pawexist()) then
1197 if (psp_pawexist()) then
1202 if (psp_pawexist()) then
1380 if (psp_pawexist()) call nwpw_gintegrals_end()
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cpsd/ |
| H A D | inner_loop_md.F | 163 logical psp_pawexist local
164 external psp_pawexist
373 if (psp_pawexist()) call nwpw_gintegrals_set(.true.)
589 if (psp_pawexist()) then
721 if (psp_pawexist()) then
758 if (psp_pawexist()) then
838 if (psp_pawexist()) call phafac() !*** reset phase factors to r1 ***
900 if ((.not.psp_pawexist()).or.(.not.nose)) then
963 if (psp_pawexist()) then
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| H A D | cpsdv5.F | 159 logical pspw_HFX,pspw_HFX_relaxed,psp_pawexist local
163 external pspw_HFX,pspw_HFX_relaxed,psp_pawexist
445 if (psp_pawexist()) then
463 if (psp_pawexist()) then
500 if (psp_pawexist()) then
844 if (psp_pawexist()) then
870 if (psp_pawexist()) then
990 if (psp_pawexist()) then
1020 if (psp_pawexist())
1072 if (psp_pawexist()) then
[all …]
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| H A D | inner_loop.F | 97 logical control_move,psp_semicore,psp_pawexist local
103 external control_move,psp_semicore,psp_pawexist
360 if (psp_pawexist()) call nwpw_gintegrals_set(.true.)
606 if (psp_pawexist()) then
661 if (psp_pawexist()) then
701 if ((move).and.(psp_pawexist())) call phafac() !*** reset phase factors to r1 ***
871 if (psp_pawexist()) then
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| H A D | cpmdv5.F | 204 logical psp_pawexist,ion_makehmass2,control_has_ngrid_small local
205 external psp_pawexist,ion_makehmass2,control_has_ngrid_small
470 if (psp_pawexist()) then
1057 if (psp_pawexist()) then
1084 if (psp_pawexist()) then
1217 if (psp_pawexist()) then
1222 if (psp_pawexist()) then
1431 if (psp_pawexist()) call nwpw_gintegrals_end()
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/electron/ |
| H A D | psi_Hv4.F | 73 logical nwpw_meta_gga_on,tamd_found,psp_pawexist local
77 external nwpw_meta_gga_on,tamd_found,psp_pawexist
135 if (psp_pawexist()) call psp_set_vc(vc)
203 if (psp_pawexist()) call psp_add_vcmp(dcpl_mb(vall(1)))
355 logical nwpw_meta_gga_on,tamd_found,psp_pawexist local
359 external nwpw_meta_gga_on,tamd_found,psp_pawexist
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| H A D | psi_H.F | 69 logical psp_pawexist,nwpw_meta_gga_on,tamd_found local
73 external psp_pawexist,nwpw_meta_gga_on,tamd_found
134 if (psp_pawexist()) call psp_set_vc(vc) !*** this should be located where vc is generated ***
188 if (psp_pawexist()) call psp_add_vcmp(dcpl_mb(vall(1)))
330 logical psp_pawexist,nwpw_meta_gga_on,tamd_found local
334 external psp_pawexist,nwpw_meta_gga_on,tamd_found
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/electron/ |
| H A D | psi_H.F | 69 logical psp_pawexist,nwpw_meta_gga_on,tamd_found
73 external psp_pawexist,nwpw_meta_gga_on,tamd_found
129 if (psp_pawexist()) call psp_set_vc(vc)
183 if (psp_pawexist()) call psp_add_vcmp(dcpl_mb(vall(1)))
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| H A D | psi_Hv4.F | 73 logical nwpw_meta_gga_on,tamd_found,psp_pawexist
77 external nwpw_meta_gga_on,tamd_found,psp_pawexist
127 if (psp_pawexist()) call psp_set_vc(vc)
195 if (psp_pawexist()) call psp_add_vcmp(dcpl_mb(vall(1)))
|