| /dports/science/nwchem-data/nwchem-7.0.2-release/src/driver/ |
| H A D | lbfgs-b_driver.F | 91 integer igeom,isystype local
146 if(.not.geom_create(igeom,'geometry'))
149 if(.not.geom_rtdb_load(irtdb,igeom,'geometry'))
152 if(.not. geom_ncent(igeom,ncent) )
159 if (.not. geom_systype_get(igeom, isystype))
162 usesymmetry = (sym_number_ops(igeom).gt.0)
263 if (.not.geom_print(igeom))
392 call sym_geom_project(igeom,trust)
513 + igeom,
560 if (.not.geom_print(igeom))
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/driver/ |
| H A D | lbfgs-b_driver.F | 91 integer igeom,isystype
146 if(.not.geom_create(igeom,'geometry'))
149 if(.not.geom_rtdb_load(irtdb,igeom,'geometry'))
152 if(.not. geom_ncent(igeom,ncent) )
159 if (.not. geom_systype_get(igeom, isystype))
162 usesymmetry = (sym_number_ops(igeom).gt.0)
263 if (.not.geom_print(igeom))
392 call sym_geom_project(igeom,trust)
513 + igeom,
560 if (.not.geom_print(igeom))
[all …]
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| /dports/databases/postgis32/postgis-3.2.0/postgis/ |
| H A D | lwgeom_sqlmm.c | 74 LWGEOM *igeom = NULL, *ogeom = NULL; in LWGEOM_curve_segmentize() local
86 igeom = lwgeom_from_gserialized(geom); in LWGEOM_curve_segmentize()
87 ogeom = lwgeom_stroke(igeom, perQuad); in LWGEOM_curve_segmentize()
88 lwgeom_free(igeom); in LWGEOM_curve_segmentize()
107 LWGEOM *igeom = NULL, *ogeom = NULL; in ST_CurveToLine() local
113 igeom = lwgeom_from_gserialized(geom); in ST_CurveToLine()
115 lwgeom_free(igeom); in ST_CurveToLine()
131 LWGEOM *igeom = NULL, *ogeom = NULL; in LWGEOM_line_desegmentize() local
135 igeom = lwgeom_from_gserialized(geom); in LWGEOM_line_desegmentize()
136 ogeom = lwgeom_unstroke(igeom); in LWGEOM_line_desegmentize()
[all …]
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| /dports/databases/postgis31/postgis-3.1.4/postgis/ |
| H A D | lwgeom_sqlmm.c | 74 LWGEOM *igeom = NULL, *ogeom = NULL; in LWGEOM_curve_segmentize() local
86 igeom = lwgeom_from_gserialized(geom); in LWGEOM_curve_segmentize()
87 ogeom = lwgeom_stroke(igeom, perQuad); in LWGEOM_curve_segmentize()
88 lwgeom_free(igeom); in LWGEOM_curve_segmentize()
107 LWGEOM *igeom = NULL, *ogeom = NULL; in ST_CurveToLine() local
113 igeom = lwgeom_from_gserialized(geom); in ST_CurveToLine()
115 lwgeom_free(igeom); in ST_CurveToLine()
131 LWGEOM *igeom = NULL, *ogeom = NULL; in LWGEOM_line_desegmentize() local
135 igeom = lwgeom_from_gserialized(geom); in LWGEOM_line_desegmentize()
136 ogeom = lwgeom_unstroke(igeom); in LWGEOM_line_desegmentize()
[all …]
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| /dports/databases/postgis30/postgis-3.0.4/postgis/ |
| H A D | lwgeom_sqlmm.c | 74 LWGEOM *igeom = NULL, *ogeom = NULL; in LWGEOM_curve_segmentize() local
86 igeom = lwgeom_from_gserialized(geom); in LWGEOM_curve_segmentize()
87 ogeom = lwgeom_stroke(igeom, perQuad); in LWGEOM_curve_segmentize()
88 lwgeom_free(igeom); in LWGEOM_curve_segmentize()
107 LWGEOM *igeom = NULL, *ogeom = NULL; in ST_CurveToLine() local
113 igeom = lwgeom_from_gserialized(geom); in ST_CurveToLine()
115 lwgeom_free(igeom); in ST_CurveToLine()
131 LWGEOM *igeom = NULL, *ogeom = NULL; in LWGEOM_line_desegmentize() local
135 igeom = lwgeom_from_gserialized(geom); in LWGEOM_line_desegmentize()
136 ogeom = lwgeom_unstroke(igeom); in LWGEOM_line_desegmentize()
[all …]
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| /dports/databases/postgis25/postgis-2.5.5/postgis/ |
| H A D | lwgeom_sqlmm.c | 74 LWGEOM *igeom = NULL, *ogeom = NULL; in LWGEOM_curve_segmentize() local
86 igeom = lwgeom_from_gserialized(geom); in LWGEOM_curve_segmentize()
87 ogeom = lwgeom_stroke(igeom, perQuad); in LWGEOM_curve_segmentize()
88 lwgeom_free(igeom); in LWGEOM_curve_segmentize()
107 LWGEOM *igeom = NULL, *ogeom = NULL; in ST_CurveToLine() local
113 igeom = lwgeom_from_gserialized(geom); in ST_CurveToLine()
115 lwgeom_free(igeom); in ST_CurveToLine()
131 LWGEOM *igeom = NULL, *ogeom = NULL; in LWGEOM_line_desegmentize() local
135 igeom = lwgeom_from_gserialized(geom); in LWGEOM_line_desegmentize()
136 ogeom = lwgeom_unstroke(igeom); in LWGEOM_line_desegmentize()
[all …]
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| /dports/databases/postgis31/postgis-3.1.4/liblwgeom/ |
| H A D | lwchaikins.c | 167 …TION *out = lwcollection_construct_empty(igeom->type, igeom->srid, FLAGS_GET_Z(igeom->flags), FLAG… in lwcollection_chaikin()
169 if( lwcollection_is_empty(igeom) ) in lwcollection_chaikin()
172 for( i = 0; i < igeom->ngeoms; i++ ) in lwcollection_chaikin()
174 LWGEOM *ngeom = lwgeom_chaikin(igeom->geoms[i],n_iterations,preserve_endpoint); in lwcollection_chaikin()
182 LWGEOM* lwgeom_chaikin(const LWGEOM *igeom, int n_iterations, int preserve_endpoint) in lwgeom_chaikin() argument
185 switch (igeom->type) in lwgeom_chaikin()
189 return lwgeom_clone(igeom); in lwgeom_chaikin()
191 return (LWGEOM*)lwline_chaikin((LWLINE*)igeom, n_iterations); in lwgeom_chaikin()
193 return (LWGEOM*)lwpoly_chaikin((LWPOLY*)igeom,n_iterations,preserve_endpoint); in lwgeom_chaikin()
197 return (LWGEOM*)lwcollection_chaikin((LWCOLLECTION *)igeom,n_iterations,preserve_endpoint); in lwgeom_chaikin()
[all …]
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| /dports/databases/postgis32/postgis-3.2.0/liblwgeom/ |
| H A D | lwchaikins.c | 167 …TION *out = lwcollection_construct_empty(igeom->type, igeom->srid, FLAGS_GET_Z(igeom->flags), FLAG… in lwcollection_chaikin()
169 if( lwcollection_is_empty(igeom) ) in lwcollection_chaikin()
172 for( i = 0; i < igeom->ngeoms; i++ ) in lwcollection_chaikin()
174 LWGEOM *ngeom = lwgeom_chaikin(igeom->geoms[i],n_iterations,preserve_endpoint); in lwcollection_chaikin()
182 LWGEOM* lwgeom_chaikin(const LWGEOM *igeom, int n_iterations, int preserve_endpoint) in lwgeom_chaikin() argument
185 switch (igeom->type) in lwgeom_chaikin()
189 return lwgeom_clone(igeom); in lwgeom_chaikin()
191 return (LWGEOM*)lwline_chaikin((LWLINE*)igeom, n_iterations); in lwgeom_chaikin()
193 return (LWGEOM*)lwpoly_chaikin((LWPOLY*)igeom,n_iterations,preserve_endpoint); in lwgeom_chaikin()
197 return (LWGEOM*)lwcollection_chaikin((LWCOLLECTION *)igeom,n_iterations,preserve_endpoint); in lwgeom_chaikin()
[all …]
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| /dports/databases/postgis30/postgis-3.0.4/liblwgeom/ |
| H A D | lwchaikins.c | 167 …TION *out = lwcollection_construct_empty(igeom->type, igeom->srid, FLAGS_GET_Z(igeom->flags), FLAG… in lwcollection_chaikin()
169 if( lwcollection_is_empty(igeom) ) in lwcollection_chaikin()
172 for( i = 0; i < igeom->ngeoms; i++ ) in lwcollection_chaikin()
174 LWGEOM *ngeom = lwgeom_chaikin(igeom->geoms[i],n_iterations,preserve_endpoint); in lwcollection_chaikin()
182 LWGEOM* lwgeom_chaikin(const LWGEOM *igeom, int n_iterations, int preserve_endpoint) in lwgeom_chaikin() argument
185 switch (igeom->type) in lwgeom_chaikin()
189 return lwgeom_clone(igeom); in lwgeom_chaikin()
191 return (LWGEOM*)lwline_chaikin((LWLINE*)igeom, n_iterations); in lwgeom_chaikin()
193 return (LWGEOM*)lwpoly_chaikin((LWPOLY*)igeom,n_iterations,preserve_endpoint); in lwgeom_chaikin()
197 return (LWGEOM*)lwcollection_chaikin((LWCOLLECTION *)igeom,n_iterations,preserve_endpoint); in lwgeom_chaikin()
[all …]
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| /dports/databases/postgis25/postgis-2.5.5/liblwgeom/ |
| H A D | lwchaikins.c | 167 …TION *out = lwcollection_construct_empty(igeom->type, igeom->srid, FLAGS_GET_Z(igeom->flags), FLAG… in lwcollection_chaikin()
169 if( lwcollection_is_empty(igeom) ) in lwcollection_chaikin()
172 for( i = 0; i < igeom->ngeoms; i++ ) in lwcollection_chaikin()
174 LWGEOM *ngeom = lwgeom_chaikin(igeom->geoms[i],n_iterations,preserve_endpoint); in lwcollection_chaikin()
182 LWGEOM* lwgeom_chaikin(const LWGEOM *igeom, int n_iterations, int preserve_endpoint) in lwgeom_chaikin() argument
185 switch (igeom->type) in lwgeom_chaikin()
189 return lwgeom_clone(igeom); in lwgeom_chaikin()
191 return (LWGEOM*)lwline_chaikin((LWLINE*)igeom, n_iterations); in lwgeom_chaikin()
193 return (LWGEOM*)lwpoly_chaikin((LWPOLY*)igeom,n_iterations,preserve_endpoint); in lwgeom_chaikin()
197 return (LWGEOM*)lwcollection_chaikin((LWCOLLECTION *)igeom,n_iterations,preserve_endpoint); in lwgeom_chaikin()
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/optim/deloc/ |
| H A D | deloc_driver.F | 27 integer igeom ! local handle to the main geometry object
68 if(.not.geom_create(igeom,'geometry'))
72 if(.not.geom_rtdb_load(irtdb,igeom,'geometry'))
76 if(.not. geom_ncent(igeom,natom) )
101 if(.not. geom_systype_get(igeom,itype)) itype = 0 ! molecular by default
109 if (.not. getcovalentradii(igeom, natom, dbl_mb(i_covrad)))
113 if (.not. getatomicnumbers(igeom, natom, int_mb(i_atnum)))
132 if(.not.geom_cart_coords_get(igeom,dbl_mb(i_coord)))
161 if(.not.geom_cart_coords_set(igeom,dbl_mb(i_coord)))
165 if(.not.geom_rtdb_store(irtdb,igeom,'geometry'))
[all …]
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| H A D | deloc_utils.F | 6 logical function getcovalentradii(igeom, natom, covrad)
14 integer igeom ! geometry handle
26 if (.not. geom_check_handle(igeom, "Check geometry handle")) then
36 if (geom_cent_get(igeom, iatom, symb, xtmp, qtmp)) then
48 logical function getatomicnumbers(igeom, natom, atnum)
56 integer igeom ! geometry handle
70 if (.not. geom_check_handle(igeom, "Check geometry handle")) then
80 if (geom_cent_get(igeom, iatom, tag, xtmp, qtmp)) then
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/optim/deloc/ |
| H A D | deloc_driver.F | 27 integer igeom ! local handle to the main geometry object
68 if(.not.geom_create(igeom,'geometry'))
72 if(.not.geom_rtdb_load(irtdb,igeom,'geometry'))
76 if(.not. geom_ncent(igeom,natom) )
101 if(.not. geom_systype_get(igeom,itype)) itype = 0 ! molecular by default
109 if (.not. getcovalentradii(igeom, natom, dbl_mb(i_covrad)))
113 if (.not. getatomicnumbers(igeom, natom, int_mb(i_atnum)))
132 if(.not.geom_cart_coords_get(igeom,dbl_mb(i_coord)))
161 if(.not.geom_cart_coords_set(igeom,dbl_mb(i_coord)))
165 if(.not.geom_rtdb_store(irtdb,igeom,'geometry'))
[all …]
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| H A D | deloc_utils.F | 6 logical function getcovalentradii(igeom, natom, covrad)
14 integer igeom ! geometry handle
26 if (.not. geom_check_handle(igeom, "Check geometry handle")) then
36 if (geom_cent_get(igeom, iatom, symb, xtmp, qtmp)) then
48 logical function getatomicnumbers(igeom, natom, atnum)
56 integer igeom ! geometry handle
70 if (.not. geom_check_handle(igeom, "Check geometry handle")) then
80 if (geom_cent_get(igeom, iatom, tag, xtmp, qtmp)) then
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/qmd/ |
| H A D | qmd_start.F | 41 if(.not.geom_create(igeom,'geometry'))
43 if(.not.geom_rtdb_load(irtdb,igeom,'geometry'))
45 if(.not.geom_ncent(igeom,nsa))
49 if(.not.geom_cent_get(igeom,i,tag,c,q))
58 if(.not.geom_destroy(igeom))
94 if(.not.geom_create(igeom,'geometry'))
97 if(.not.geom_rtdb_load(irtdb,igeom,'geometry'))
99 if(.not.geom_ncent(igeom,nsa))
103 if(.not.geom_centv_get(igeom,i,tag,c,v,q))
138 if(.not.bas_rtdb_load(irtdb,igeom,ibasis,'ao basis'))
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/qmd/ |
| H A D | qmd_start.F | 41 if(.not.geom_create(igeom,'geometry'))
43 if(.not.geom_rtdb_load(irtdb,igeom,'geometry'))
45 if(.not.geom_ncent(igeom,nsa))
49 if(.not.geom_cent_get(igeom,i,tag,c,q))
58 if(.not.geom_destroy(igeom))
94 if(.not.geom_create(igeom,'geometry'))
97 if(.not.geom_rtdb_load(irtdb,igeom,'geometry'))
99 if(.not.geom_ncent(igeom,nsa))
103 if(.not.geom_centv_get(igeom,i,tag,c,v,q))
138 if(.not.bas_rtdb_load(irtdb,igeom,ibasis,'ao basis'))
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/ |
| H A D | intd_1eov.F | 225 igeom = ibs_geom(ibas)
260 if (igeom.ne.jgeom) then
268 & .and. (.not.geom_any_finuc (igeom))
275 & coords(1,iatom,igeom),
283 & coords(1,1,igeom),charge(1,igeom),
284 & geom_invnucexp(1,igeom),ncenter(igeom),
291 & coords(1,iatom,igeom),
301 & coords(1,1,igeom),charge(1,igeom),
302 & geom_invnucexp(1,igeom),ncenter(igeom),
309 & coords(1,iatom,igeom),
[all …]
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| H A D | intd_1eke.F | 220 igeom = ibs_geom(ibas)
255 if (igeom.ne.jgeom) then
263 & .and. (.not.geom_any_finuc (igeom))
269 & coords(1,iatom,igeom),
277 & coords(1,1,igeom),charge(1,igeom),
278 & geom_invnucexp(1,igeom),ncenter(igeom),
285 & coords(1,iatom,igeom),
295 & coords(1,1,igeom),charge(1,igeom),
296 & geom_invnucexp(1,igeom),ncenter(igeom),
303 & coords(1,iatom,igeom),
[all …]
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| H A D | intd_1eh1.F | 228 igeom = ibs_geom(ibas)
265 if (igeom.ne.jgeom) then
286 & coords(1,iatom,igeom),
294 & coords(1,1,igeom),charge(1,igeom),
295 & geom_invnucexp(1,igeom),ncenter(igeom),
303 & coords(1,iatom,igeom),
313 & coords(1,1,igeom),charge(1,igeom),
314 & geom_invnucexp(1,igeom),ncenter(igeom),
321 & coords(1,iatom,igeom),
331 & coords(1,1,igeom),charge(1,igeom),ncenter(igeom),
[all …]
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| H A D | intd_1epot.F | 231 igeom = ibs_geom(ibas)
268 if (igeom.ne.jgeom) then
293 nb = bq_ncent+ncenter(igeom)
304 call dcopy(3*ncenter(igeom),coords(1,1,igeom),1,
308 call dcopy(ncenter(igeom),charge(1,igeom),1,
312 call dcopy(ncenter(igeom),geom_invnucexp(1,igeom),1,
318 & coords(1,iatom,igeom),
336 & coords(1,iatom,igeom),
356 & coords(1,iatom,igeom),
408 & coords(1,iatom,igeom),
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/ |
| H A D | intd_1eke.F | 220 igeom = ibs_geom(ibas)
255 if (igeom.ne.jgeom) then
263 & .and. (.not.geom_any_finuc (igeom))
269 & coords(1,iatom,igeom),
277 & coords(1,1,igeom),charge(1,igeom),
278 & geom_invnucexp(1,igeom),ncenter(igeom),
285 & coords(1,iatom,igeom),
295 & coords(1,1,igeom),charge(1,igeom),
296 & geom_invnucexp(1,igeom),ncenter(igeom),
303 & coords(1,iatom,igeom),
[all …]
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| H A D | intd_1eov.F | 225 igeom = ibs_geom(ibas)
260 if (igeom.ne.jgeom) then
268 & .and. (.not.geom_any_finuc (igeom))
275 & coords(1,iatom,igeom),
283 & coords(1,1,igeom),charge(1,igeom),
284 & geom_invnucexp(1,igeom),ncenter(igeom),
291 & coords(1,iatom,igeom),
301 & coords(1,1,igeom),charge(1,igeom),
302 & geom_invnucexp(1,igeom),ncenter(igeom),
309 & coords(1,iatom,igeom),
[all …]
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| H A D | intd_1eh1.F | 228 igeom = ibs_geom(ibas)
265 if (igeom.ne.jgeom) then
286 & coords(1,iatom,igeom),
294 & coords(1,1,igeom),charge(1,igeom),
295 & geom_invnucexp(1,igeom),ncenter(igeom),
303 & coords(1,iatom,igeom),
313 & coords(1,1,igeom),charge(1,igeom),
314 & geom_invnucexp(1,igeom),ncenter(igeom),
321 & coords(1,iatom,igeom),
331 & coords(1,1,igeom),charge(1,igeom),ncenter(igeom),
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/rt_tddft/rtutils/ |
| H A D | rt_tddft_excite.F | 41 integer iexcite, ifield, igeom
93 do igeom = 1, params%ngeoms
94 call rt_tddft_vec_zero (params%geom(igeom)%vec(1)) !alpha
95 call rt_tddft_vec_zero (params%geom(igeom)%vec(2)) !beta
102 igeom = params%excite(iexcite)%geom_indx
109 call rt_tddft_vec_add (params%geom(igeom)%vec(1),
111 call rt_tddft_vec_add (params%geom(igeom)%vec(2),
136 do igeom = 1, params%ngeoms
141 $ igeom, g_dip_maskd)
150 $ igeom, g_dip_maskd)
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/rt_tddft/rtutils/ |
| H A D | rt_tddft_excite.F | 41 integer iexcite, ifield, igeom
93 do igeom = 1, params%ngeoms
94 call rt_tddft_vec_zero (params%geom(igeom)%vec(1)) !alpha
95 call rt_tddft_vec_zero (params%geom(igeom)%vec(2)) !beta
102 igeom = params%excite(iexcite)%geom_indx
109 call rt_tddft_vec_add (params%geom(igeom)%vec(1),
111 call rt_tddft_vec_add (params%geom(igeom)%vec(2),
136 do igeom = 1, params%ngeoms
141 $ igeom, g_dip_maskd)
150 $ igeom, g_dip_maskd)
[all …]
|