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Searched refs:ncent (Results 1 – 25 of 132) sorted by relevance

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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/utilities/
H A Dbeom.F176 integer ncent
290 integer ncent
291 character*16 t(ncent)
292 double precision c(3,ncent)
293 double precision q(ncent)
318 integer ncent
319 character*16 t(ncent)
321 double precision q(ncent)
370 integer ncent
426 integer ncent
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/utilities/
H A Dbeom.F176 integer ncent
290 integer ncent
291 character*16 t(ncent)
292 double precision c(3,ncent)
293 double precision q(ncent)
318 integer ncent
319 character*16 t(ncent)
321 double precision q(ncent)
370 integer ncent
426 integer ncent
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/driver/
H A Dlbfgs_driver.F21 integer ncent local
48 if(.not. geom_ncent(igeom,ncent) )
51 if(.not.ma_alloc_get(mt_dbl,3*ncent,'c',h_c,i_c))
53 + 3*ncent, MA_ERR)
55 if(.not.ma_alloc_get(mt_dbl,3*ncent,'g',h_g,i_g))
57 + 3*ncent, MA_ERR)
59 nscr = 3*ncent*(2*m+1)+2*m
62 + 3*ncent, MA_ERR)
64 if(.not.ma_alloc_get(mt_dbl,3*ncent,'diag',h_d,i_d))
66 + 3*ncent, MA_ERR)
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/driver/
H A Dlbfgs_driver.F21 integer ncent
48 if(.not. geom_ncent(igeom,ncent) )
51 if(.not.ma_alloc_get(mt_dbl,3*ncent,'c',h_c,i_c))
53 + 3*ncent, MA_ERR)
55 if(.not.ma_alloc_get(mt_dbl,3*ncent,'g',h_g,i_g))
57 + 3*ncent, MA_ERR)
59 nscr = 3*ncent*(2*m+1)+2*m
62 + 3*ncent, MA_ERR)
64 if(.not.ma_alloc_get(mt_dbl,3*ncent,'diag',h_d,i_d))
66 + 3*ncent, MA_ERR)
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/bq/
H A Dbq_main.F97 integer ncent
146 if(.not. geom_ncent(geom, ncent) )
151 + 3*ncent, MA_ERR)
152 if(.not.ma_push_get(mt_dbl,ncent,'bq q',h_q,i_q))
159 if(.not.geom_cart_get(geom,ncent,byte_mb(i_t),
164 do i = 1,ncent
224 integer ncent
269 if(.not. geom_ncent(geom, ncent) )
274 + 3*ncent, MA_ERR)
282 if(.not.geom_cart_get(geom,ncent,byte_mb(i_t),
[all …]
H A Dbq_rtdb.F62 integer ncent
92 if(.not.bq_ncenter(handle,ncent))
102 if(.not. rtdb_put(irtdb,tag,mt_int,1,ncent))
109 if(.not. rtdb_put(irtdb,tag,mt_dbl,3*ncent,dbl_mb(i_c)))
115 if(.not. rtdb_put(irtdb,tag,mt_dbl,ncent,dbl_mb(i_q)))
175 integer ncent
204 if(.not.bq_ncenter(handle,ncent))
206 if(ncent.ne.0) then
215 if(.not. rtdb_get(irtdb,tag,mt_int,1,ncent)) then
237 if(.not. bq_pset_mem(handle,ncent,h_q,h_c))
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/bq/
H A Dbq_main.F97 integer ncent
146 if(.not. geom_ncent(geom, ncent) )
151 + 3*ncent, MA_ERR)
152 if(.not.ma_push_get(mt_dbl,ncent,'bq q',h_q,i_q))
159 if(.not.geom_cart_get(geom,ncent,byte_mb(i_t),
164 do i = 1,ncent
224 integer ncent
269 if(.not. geom_ncent(geom, ncent) )
274 + 3*ncent, MA_ERR)
282 if(.not.geom_cart_get(geom,ncent,byte_mb(i_t),
[all …]
H A Dbq_rtdb.F62 integer ncent
92 if(.not.bq_ncenter(handle,ncent))
102 if(.not. rtdb_put(irtdb,tag,mt_int,1,ncent))
109 if(.not. rtdb_put(irtdb,tag,mt_dbl,3*ncent,dbl_mb(i_c)))
115 if(.not. rtdb_put(irtdb,tag,mt_dbl,ncent,dbl_mb(i_q)))
175 integer ncent
204 if(.not.bq_ncenter(handle,ncent))
206 if(ncent.ne.0) then
215 if(.not. rtdb_get(irtdb,tag,mt_int,1,ncent)) then
237 if(.not. bq_pset_mem(handle,ncent,h_q,h_c))
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/geom/
H A Dgeom_fragment.F27 integer ncent
59 do iatom = 1, ncent
73 do katom = 1, ncent
98 do iatom = 1, ncent
110 do iatom = 1, ncent
142 do iatom = 1, ncent
225 integer ncent
332 integer ncent
352 do iatom = 1, ncent
367 do iatom = 1, ncent
[all …]
H A Dgeom.F1655 do i = 1, ncent
1712 do i = 1, ncent
1766 do i = 1, ncent
1811 do i = 1, ncent
1844 do i = 1, ncent
1876 do i = 1, ncent
1907 do i = 1, ncent
1937 do i = 1, ncent
1965 do i = 1, ncent
4689 do i=1,ncent
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/geom/
H A Dgeom_fragment.F27 integer ncent
59 do iatom = 1, ncent
73 do katom = 1, ncent
98 do iatom = 1, ncent
110 do iatom = 1, ncent
142 do iatom = 1, ncent
225 integer ncent
332 integer ncent
352 do iatom = 1, ncent
367 do iatom = 1, ncent
[all …]
H A Dgeom.F1651 do i = 1, ncent
1708 do i = 1, ncent
1762 do i = 1, ncent
1807 do i = 1, ncent
1840 do i = 1, ncent
1872 do i = 1, ncent
1903 do i = 1, ncent
1933 do i = 1, ncent
1961 do i = 1, ncent
4683 do i=1,ncent
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/geninterface/
H A DNWChemWrap.F205 integer ncent local
207 call NWChem_getNumCoordinates(ncent)
215 if (.not.rtdb_get(rtdb, "task:gradient", mt_dbl, ncent,
285 subroutine NWChem_getNumCoordinates(ncent) argument
290 integer ncent local
301 if (.not.geom_ncent(geom,ncent))
308 ncent=ncent*3;
332 integer ncent
334 call NWChem_getNumCoordinates(ncent)
342 call hess_read(ncent/3,hessian)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/geninterface/
H A DNWChemWrap.F205 integer ncent local
207 call NWChem_getNumCoordinates(ncent)
215 if (.not.rtdb_get(rtdb, "task:gradient", mt_dbl, ncent,
285 subroutine NWChem_getNumCoordinates(ncent) argument
290 integer ncent local
301 if (.not.geom_ncent(geom,ncent))
308 ncent=ncent*3;
332 integer ncent
334 call NWChem_getNumCoordinates(ncent)
342 call hess_read(ncent/3,hessian)
/dports/french/med/med-4.0.0/tests/parallel/f/
H A DParallel_test1.f9039 integer ncent variable
64 ncent = 007
86 call mfrblc (fid, nent, nvent, ncent, &
96 allocate(val(bsize*nvent*ncent),STAT=ret)
111 do k=0,ncent-1
112 write(40+rank,'(1X,F10.3,1X)',ADVANCE='NO') val(i*(ncent*nvent)+j*ncent+k+1)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/hessian/analytic/
H A Dhess_pxfy.F3 subroutine hess_pxfy(hess, g_sol, g_rhs, oactive, ncent, argument
19 integer ncent ! [input] number of nuclear centers
20 double precision hess(3*ncent,3*ncent) ! [updated] hessian matrix
23 logical oactive(ncent) ! [input] key to active atoms
39 do icent = 1, ncent
H A Dhess_sxsy.F4 subroutine hess_sxsy(hess, e, g_tx, oactive, ncent, nocc, argument
20 integer ncent ! [input] number of nuclear centers
23 double precision hess(3*ncent,3*ncent) ! [updated] hessian matrix
27 logical oactive(ncent) ! [input] key to active atoms
71 do icent = 1, ncent
/dports/science/nwchem-data/nwchem-7.0.2-release/src/hessian/analytic/
H A Dhess_pxfy.F3 subroutine hess_pxfy(hess, g_sol, g_rhs, oactive, ncent, argument
19 integer ncent ! [input] number of nuclear centers
20 double precision hess(3*ncent,3*ncent) ! [updated] hessian matrix
23 logical oactive(ncent) ! [input] key to active atoms
39 do icent = 1, ncent
H A Dhess_sxsy.F4 subroutine hess_sxsy(hess, e, g_tx, oactive, ncent, nocc, argument
20 integer ncent ! [input] number of nuclear centers
23 double precision hess(3*ncent,3*ncent) ! [updated] hessian matrix
27 logical oactive(ncent) ! [input] key to active atoms
71 do icent = 1, ncent
/dports/french/med/med-4.0.0/src/fi/
H A Dmedfilter.f20 subroutine mfrcre(fid,nent,nvent,ncent,cs,swm, argument
29 integer nent,nvent,ncent
35 cret = mfrfcre(fid,nent,nvent,ncent,cs,swm,stm,
75 subroutine mfrblc(fid,nent,nvent,ncent,cs,swm, argument
84 integer nent,nvent,ncent
91 cret = mfrfblc(fid,nent,nvent,ncent,cs,swm,stm,
/dports/science/xtb/xtb-6.4.1/src/
H A Dprintmold.f9041 real*8, intent ( in ) :: xyz(3,ncent)
46 integer, intent( in ) :: at(ncent)
47 integer, intent( in ) :: ncent,nmo,nbf local
69 do i = 1,ncent
88 do i=1,ncent
146 real*8, intent ( in ) :: xyz(3,ncent)
154 integer, intent( in ) :: at(ncent)
155 integer, intent( in ) :: ncent,nmo,nbf local
176 do i = 1,ncent
195 do i=1,ncent
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/symmetry/
H A Dsym_vec_sym.F30 integer ncent, ncont
40 if (.not. geom_ncent(geom, ncent)) call errquit
45 status = status .and. ma_push_get(MT_INT, 2*ncent, 'cecnr',
47 status = status .and. ma_push_get(MT_INT, 2*ncent, 'cebfr',
73 $ int_mb(k_cn_info), int_mb(k_cn_bfr), nbf, ncent)
87 $ ce_bfr, cn_info, cn_bfr, nbf, ncent)
92 integer icent, icent_new, maxf, ang_max, nbf, ncent
124 do icent = 1, ncent
/dports/science/nwchem-data/nwchem-7.0.2-release/src/symmetry/
H A Dsym_vec_sym.F30 integer ncent, ncont
40 if (.not. geom_ncent(geom, ncent)) call errquit
45 status = status .and. ma_push_get(MT_INT, 2*ncent, 'cecnr',
47 status = status .and. ma_push_get(MT_INT, 2*ncent, 'cebfr',
73 $ int_mb(k_cn_info), int_mb(k_cn_bfr), nbf, ncent)
87 $ ce_bfr, cn_info, cn_bfr, nbf, ncent)
92 integer icent, icent_new, maxf, ang_max, nbf, ncent
124 do icent = 1, ncent
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/qmmm/
H A Dqmmm_geom.F880 integer ncent local
900 if(.not. geom_ncent(igeom, ncent) )
905 + 3*ncent, MA_ERR)
910 if(ncent.ne.ntot)
912 > ncent+10000*ntot,0)
945 integer ncent local
961 if(.not. geom_ncent(igeom, ncent) )
966 + 3*ncent, MA_ERR)
968 if(.not.ma_push_get(mt_dbl,ncent,'qtmp',h_q,i_q))
975 if(.not.geom_cart_get(igeom,ncent,byte_mb(i_t),
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/qmmm/
H A Dqmmm_geom.F880 integer ncent
900 if(.not. geom_ncent(igeom, ncent) )
905 + 3*ncent, MA_ERR)
910 if(ncent.ne.ntot)
912 > ncent+10000*ntot,0)
945 integer ncent
961 if(.not. geom_ncent(igeom, ncent) )
966 + 3*ncent, MA_ERR)
968 if(.not.ma_push_get(mt_dbl,ncent,'qtmp',h_q,i_q))
975 if(.not.geom_cart_get(igeom,ncent,byte_mb(i_t),
[all …]

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