/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/utilities/ |
H A D | beom.F | 176 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/utilities/ |
H A D | beom.F | 176 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/driver/ |
H A D | lbfgs_driver.F | 21 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 …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/driver/ |
H A D | lbfgs_driver.F | 21 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/bq/ |
H A D | bq_main.F | 97 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 …]
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H A D | bq_rtdb.F | 62 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))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/bq/ |
H A D | bq_main.F | 97 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 …]
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H A D | bq_rtdb.F | 62 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))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/geom/ |
H A D | geom_fragment.F | 27 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 …]
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H A D | geom.F | 1655 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/geom/ |
H A D | geom_fragment.F | 27 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 …]
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H A D | geom.F | 1651 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/geninterface/ |
H A D | NWChemWrap.F | 205 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)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/geninterface/ |
H A D | NWChemWrap.F | 205 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)
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/dports/french/med/med-4.0.0/tests/parallel/f/ |
H A D | Parallel_test1.f90 | 39 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)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/hessian/analytic/ |
H A D | hess_pxfy.F | 3 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
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H A D | hess_sxsy.F | 4 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
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/hessian/analytic/ |
H A D | hess_pxfy.F | 3 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
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H A D | hess_sxsy.F | 4 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
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/dports/french/med/med-4.0.0/src/fi/ |
H A D | medfilter.f | 20 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,
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/dports/science/xtb/xtb-6.4.1/src/ |
H A D | printmold.f90 | 41 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
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/symmetry/ |
H A D | sym_vec_sym.F | 30 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
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/symmetry/ |
H A D | sym_vec_sym.F | 30 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
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/qmmm/ |
H A D | qmmm_geom.F | 880 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/qmmm/ |
H A D | qmmm_geom.F | 880 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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