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Searched refs:control_gga (Results 1 – 25 of 97) sorted by relevance

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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/pseudopotential/
H A Dpsp_generator_input.F584 integer nwpw_libglmax,nwpw_libglocp,control_gga
589 external nwpw_libglmax,nwpw_libglocp,control_gga
635 if (control_gga().eq.0) then
639 else if ((control_gga().eq.10).or.(control_gga().eq.110)) then
654 else if ((control_gga().eq.11).or.(control_gga().eq.115)) then
672 else if ((control_gga().eq.12).or.(control_gga().eq.112)) then
832 integer nwpw_libglmax,nwpw_libglocp,control_gga
932 if (control_gga().eq.0) then
936 else if ((control_gga().eq.10).or.(control_gga().eq.110)) then
951 else if (control_gga().eq.11) then
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/pseudopotential/
H A Dpsp_generator_input.F584 integer nwpw_libglmax,nwpw_libglocp,control_gga
589 external nwpw_libglmax,nwpw_libglocp,control_gga
635 if (control_gga().eq.0) then
639 else if ((control_gga().eq.10).or.(control_gga().eq.110)) then
654 else if ((control_gga().eq.11).or.(control_gga().eq.115)) then
672 else if ((control_gga().eq.12).or.(control_gga().eq.112)) then
832 integer nwpw_libglmax,nwpw_libglocp,control_gga
932 if (control_gga().eq.0) then
936 else if ((control_gga().eq.10).or.(control_gga().eq.110)) then
951 else if (control_gga().eq.11) then
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cgsd/
H A Dcgoptimize1.F283 IF (control_gga().eq.-1) THEN
285 ELSE IF (control_gga().eq.0) THEN
287 ELSE IF (control_gga().eq.10) THEN
290 ELSE IF (control_gga().eq.11) THEN
293 ELSE IF (control_gga().eq.12) THEN
296 ELSE IF (control_gga().eq.13) THEN
300 ELSE IF (control_gga().eq.110) THEN
303 ELSE IF (control_gga().eq.112) THEN
306 ELSE IF (control_gga().eq.113) THEN
984 integer control_gga local
[all …]
H A Dcgmontecarlov1.F387 IF (control_gga().eq.-1) THEN
389 ELSE IF (control_gga().eq.0) THEN
391 ELSE IF (control_gga().eq.10) THEN
394 ELSE IF (control_gga().eq.11) THEN
397 ELSE IF (control_gga().eq.12) THEN
400 ELSE IF (control_gga().eq.13) THEN
404 ELSE IF (control_gga().eq.110) THEN
407 ELSE IF (control_gga().eq.112) THEN
410 ELSE IF (control_gga().eq.113) THEN
1343 integer control_gga local
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cgsd/
H A Dcgoptimize1.F283 IF (control_gga().eq.-1) THEN
285 ELSE IF (control_gga().eq.0) THEN
287 ELSE IF (control_gga().eq.10) THEN
290 ELSE IF (control_gga().eq.11) THEN
293 ELSE IF (control_gga().eq.12) THEN
296 ELSE IF (control_gga().eq.13) THEN
300 ELSE IF (control_gga().eq.110) THEN
303 ELSE IF (control_gga().eq.112) THEN
306 ELSE IF (control_gga().eq.113) THEN
984 integer control_gga
[all …]
H A Dcgmdv5.F331 call nwpw_meta_gga_init(control_gga())
420 IF (control_gga().eq.-1) THEN
422 ELSE IF (control_gga().eq.0) THEN
424 ELSE IF (control_gga().eq.10) THEN
427 ELSE IF (control_gga().eq.11) THEN
430 ELSE IF (control_gga().eq.12) THEN
433 ELSE IF (control_gga().eq.13) THEN
437 ELSE IF (control_gga().eq.110) THEN
440 ELSE IF (control_gga().eq.112) THEN
443 ELSE IF (control_gga().eq.113) THEN
[all …]
H A Dcgmontecarlov1.F387 IF (control_gga().eq.-1) THEN
389 ELSE IF (control_gga().eq.0) THEN
391 ELSE IF (control_gga().eq.10) THEN
394 ELSE IF (control_gga().eq.11) THEN
397 ELSE IF (control_gga().eq.12) THEN
400 ELSE IF (control_gga().eq.13) THEN
404 ELSE IF (control_gga().eq.110) THEN
407 ELSE IF (control_gga().eq.112) THEN
410 ELSE IF (control_gga().eq.113) THEN
1343 integer control_gga
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/ofpw/minimizer/
H A Dofpw_minimizer.F98 integer control_it_in,control_it_out,control_gga,control_version local
102 external control_it_in,control_it_out,control_gga,control_version
328 IF (control_gga().eq.-1) THEN
330 ELSE IF (control_gga().eq.0) THEN
332 ELSE IF (control_gga().eq.10) THEN
335 ELSE IF (control_gga().eq.11) THEN
338 ELSE IF (control_gga().eq.12) THEN
342 ELSE IF (control_gga().eq.110) THEN
345 ELSE IF (control_gga().eq.112) THEN
349 ELSE IF (control_gga().eq.200) THEN
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/ofpw/minimizer/
H A Dofpw_minimizer.F98 integer control_it_in,control_it_out,control_gga,control_version
102 external control_it_in,control_it_out,control_gga,control_version
328 IF (control_gga().eq.-1) THEN
330 ELSE IF (control_gga().eq.0) THEN
332 ELSE IF (control_gga().eq.10) THEN
335 ELSE IF (control_gga().eq.11) THEN
338 ELSE IF (control_gga().eq.12) THEN
342 ELSE IF (control_gga().eq.110) THEN
345 ELSE IF (control_gga().eq.112) THEN
349 ELSE IF (control_gga().eq.200) THEN
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/ofpw/cpsd/
H A Dofpwsd.F110 integer control_it_in,control_it_out,control_gga,control_version local
114 external control_it_in,control_it_out,control_gga,control_version
403 IF (control_gga().eq.-1) THEN
405 ELSE IF (control_gga().eq.0) THEN
407 ELSE IF (control_gga().eq.10) THEN
410 ELSE IF (control_gga().eq.11) THEN
413 ELSE IF (control_gga().eq.12) THEN
418 ELSE IF (control_gga().eq.110) THEN
421 ELSE IF (control_gga().eq.112) THEN
425 ELSE IF (control_gga().eq.200) THEN
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/ofpw/cpsd/
H A Dofpwsd.F110 integer control_it_in,control_it_out,control_gga,control_version
114 external control_it_in,control_it_out,control_gga,control_version
403 IF (control_gga().eq.-1) THEN
405 ELSE IF (control_gga().eq.0) THEN
407 ELSE IF (control_gga().eq.10) THEN
410 ELSE IF (control_gga().eq.11) THEN
413 ELSE IF (control_gga().eq.12) THEN
418 ELSE IF (control_gga().eq.110) THEN
421 ELSE IF (control_gga().eq.112) THEN
425 ELSE IF (control_gga().eq.200) THEN
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cpsd/
H A Dcpmd_qmmm_start.F121 integer control_it_in,control_it_out,control_gga,control_version local
125 external control_it_in,control_it_out,control_gga,control_version
401 IF (control_gga().eq.-1) THEN
403 ELSE IF (control_gga().eq.0) THEN
405 ELSE IF (control_gga().eq.1) THEN
408 ELSE IF (control_gga().eq.2) THEN
411 ELSE IF (control_gga().eq.3) THEN
414 ELSE IF (control_gga().eq.4) THEN
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cpsd/
H A Dcpmd_qmmm_start.F121 integer control_it_in,control_it_out,control_gga,control_version
125 external control_it_in,control_it_out,control_gga,control_version
401 IF (control_gga().eq.-1) THEN
403 ELSE IF (control_gga().eq.0) THEN
405 ELSE IF (control_gga().eq.1) THEN
408 ELSE IF (control_gga().eq.2) THEN
411 ELSE IF (control_gga().eq.3) THEN
414 ELSE IF (control_gga().eq.4) THEN
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/sic/
H A Dpspw_sic.F344 integer control_gga
346 external control_gga
356 gga = control_gga()
520 integer control_gga
522 external control_gga
535 gga = control_gga()
702 integer control_gga
704 external control_gga
713 gga = control_gga()
1006 integer control_gga
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/sic/
H A Dpspw_sic.F344 integer control_gga
346 external control_gga
356 gga = control_gga()
520 integer control_gga
522 external control_gga
535 gga = control_gga()
702 integer control_gga
704 external control_gga
713 gga = control_gga()
1006 integer control_gga
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lcao/
H A Dwvfnc_new_lcao_density.F73 integer control_gga
76 external control_gga
186 IF (control_gga().eq.0) THEN
188 ELSE IF (control_gga().eq.10) THEN
191 ELSE IF (control_gga().eq.11) THEN
194 ELSE IF (control_gga().eq.12) THEN
336 call v_bwexc_all(control_gga(),n2ft3d,ispin,dbl_mb(dnall(1)),
H A Dlcao_generate_vhxcmatrix.F30 integer aorbs_nbasis,control_version,control_gga local
33 external aorbs_nbasis,control_version,control_gga
82 gga = control_gga()
H A Dlcao_wvfnc_bak.F66 integer control_gga local
69 external control_gga
150 IF (control_gga().eq.0) THEN
152 ELSE IF (control_gga().eq.1) THEN
H A Dlcao_wvfnc.F70 integer control_gga
73 external control_gga
185 IF (control_gga().eq.0) THEN
187 ELSE IF (control_gga().eq.10) THEN
190 ELSE IF (control_gga().eq.11) THEN
193 ELSE IF (control_gga().eq.12) THEN
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/cgsd/
H A Dpaw_minimizer.F90 integer control_it_in,control_it_out,control_gga,control_version local
94 external control_it_in,control_it_out,control_gga,control_version
337 IF (control_gga().eq.0) THEN
339 ELSE IF (control_gga().eq.10) THEN
342 ELSE IF (control_gga().eq.11) THEN
345 ELSE IF (control_gga().eq.12) THEN
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/cgsd/
H A Dpaw_minimizer.F90 integer control_it_in,control_it_out,control_gga,control_version
94 external control_it_in,control_it_out,control_gga,control_version
337 IF (control_gga().eq.0) THEN
339 ELSE IF (control_gga().eq.10) THEN
342 ELSE IF (control_gga().eq.11) THEN
345 ELSE IF (control_gga().eq.12) THEN
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/minimizer/
H A Dband_minimizer.F81 integer control_it_in,control_it_out,control_gga,control_version
84 external control_it_in,control_it_out,control_gga,control_version
243 if ((control_gga().ge.10).and.(control_gga().le.200)) THEN
367 call v_bwexc_print(luout,control_gga())
655 IF ((control_gga().ge.10).and.(control_gga().le.200)) THEN
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lcao/
H A Dlcao_generate_vhxcmatrix.F30 integer aorbs_nbasis,control_version,control_gga
33 external aorbs_nbasis,control_version,control_gga
82 gga = control_gga()
H A Dlcao_wvfnc_bak.F66 integer control_gga
69 external control_gga
150 IF (control_gga().eq.0) THEN
152 ELSE IF (control_gga().eq.1) THEN
H A Dlcao_wvfnc.F70 integer control_gga
73 external control_gga
185 IF (control_gga().eq.0) THEN
187 ELSE IF (control_gga().eq.10) THEN
190 ELSE IF (control_gga().eq.11) THEN
193 ELSE IF (control_gga().eq.12) THEN

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