/dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/fast/ |
H A D | newtestfmm.F | 21 integer ncharge, i, ntest, j 22 parameter (ncharge = 5000, ntest=1000) 23 double precision charges(ncharge), coords(3,ncharge) 24 double precision chargesr(ncharge), coordsr(3,ncharge) 25 double precision pot1(ncharge), pot2(ncharge), pot3(ncharge) 26 integer list_next(ncharge), map(ncharge), 40 do i = 1, ncharge 87 $ coords, charges, ncharge, list_info, map) 119 do j = 1, ncharge 128 do j = 1, ncharge [all …]
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H A D | testfmm.F | 25 double precision charges(ncharge), coords(3,ncharge) 26 double precision chargesr(ncharge), coordsr(3,ncharge) 27 double precision pot1(ncharge), pot2(ncharge), pot3(ncharge) 28 integer list_next(ncharge), map(ncharge), 41 do i = 1, ncharge 207 integer ncharge 266 double precision charges(ncharge), coords(3,ncharge) 268 $ list_next(ncharge), map(ncharge) 602 double precision charges(ncharge), coords(3,ncharge) 667 double precision charges(ncharge), coords(3,ncharge), pot(ncharge) [all …]
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H A D | fmm.F | 53 integer ncharge 62 do i = 1, ncharge 74 integer ncharge local 82 do j = 1, ncharge 86 do j = 1, ncharge 112 double precision charges(ncharge), coords(3,ncharge) 114 $ list_next(ncharge), map(ncharge) 445 integer ncharge 446 double precision charges(ncharge), coords(3,ncharge) 510 double precision charges(ncharge), coords(3,ncharge), pot(ncharge) [all …]
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H A D | newfmm.F | 57 integer ncharge 66 do i = 1, ncharge 78 integer ncharge local 86 do j = 1, ncharge 90 do j = 1, ncharge 116 double precision charges(ncharge), coords(3,ncharge) 118 $ list_next(ncharge), map(ncharge) 457 integer ncharge 458 double precision charges(ncharge), coords(3,ncharge) 521 double precision charges(ncharge), coords(3,ncharge), pot(ncharge) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/fast/ |
H A D | newtestfmm.F | 21 integer ncharge, i, ntest, j 22 parameter (ncharge = 5000, ntest=1000) 23 double precision charges(ncharge), coords(3,ncharge) 24 double precision chargesr(ncharge), coordsr(3,ncharge) 25 double precision pot1(ncharge), pot2(ncharge), pot3(ncharge) 26 integer list_next(ncharge), map(ncharge), 40 do i = 1, ncharge 87 $ coords, charges, ncharge, list_info, map) 119 do j = 1, ncharge 128 do j = 1, ncharge [all …]
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H A D | testfmm.F | 25 double precision charges(ncharge), coords(3,ncharge) 26 double precision chargesr(ncharge), coordsr(3,ncharge) 27 double precision pot1(ncharge), pot2(ncharge), pot3(ncharge) 28 integer list_next(ncharge), map(ncharge), 41 do i = 1, ncharge 207 integer ncharge 266 double precision charges(ncharge), coords(3,ncharge) 268 $ list_next(ncharge), map(ncharge) 602 double precision charges(ncharge), coords(3,ncharge) 667 double precision charges(ncharge), coords(3,ncharge), pot(ncharge) [all …]
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H A D | fmm.F | 53 integer ncharge 62 do i = 1, ncharge 74 integer ncharge local 82 do j = 1, ncharge 86 do j = 1, ncharge 112 double precision charges(ncharge), coords(3,ncharge) 114 $ list_next(ncharge), map(ncharge) 445 integer ncharge 446 double precision charges(ncharge), coords(3,ncharge) 510 double precision charges(ncharge), coords(3,ncharge), pot(ncharge) [all …]
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H A D | newfmm.F | 57 integer ncharge 66 do i = 1, ncharge 78 integer ncharge local 86 do j = 1, ncharge 90 do j = 1, ncharge 116 double precision charges(ncharge), coords(3,ncharge) 118 $ list_next(ncharge), map(ncharge) 457 integer ncharge 458 double precision charges(ncharge), coords(3,ncharge) 521 double precision charges(ncharge), coords(3,ncharge), pot(ncharge) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/analysis/ |
H A D | pspw_Lubin_water_analysis.F | 204 ncharge = ncharge*dv 207 cdx3=cdx3/ncharge 208 cdy3=cdy3/ncharge 209 cdz3=cdz3/ncharge 238 dipole(1) = -ncharge*cdx3 + 8.0d0*qGX -GX*(8.0d0-ncharge) 239 dipole(2) = -ncharge*cdy3 + 8.0d0*qGY -GY*(8.0d0-ncharge) 240 dipole(3) = -ncharge*cdz3 + 8.0d0*qGZ -GZ*(8.0d0-ncharge) 247 ncharge = 8 248 dipole(1) = -ncharge*cdx3 + 8.0d0*qGX -GX*(8.0d0-ncharge) 249 dipole(2) = -ncharge*cdy3 + 8.0d0*qGY -GY*(8.0d0-ncharge) [all …]
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H A D | pspw_atom_analysis.F | 78 real*8 ncharge,x 122 call D3dB_rr_dot(1,dbl_mb(rgx(1)),dbl_mb(fcut(1)),ncharge) 123 ncharge = ncharge*dv 134 WRITE(*,131) ncharge
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/analysis/ |
H A D | pspw_Lubin_water_analysis.F | 204 ncharge = ncharge*dv 207 cdx3=cdx3/ncharge 208 cdy3=cdy3/ncharge 209 cdz3=cdz3/ncharge 238 dipole(1) = -ncharge*cdx3 + 8.0d0*qGX -GX*(8.0d0-ncharge) 239 dipole(2) = -ncharge*cdy3 + 8.0d0*qGY -GY*(8.0d0-ncharge) 240 dipole(3) = -ncharge*cdz3 + 8.0d0*qGZ -GZ*(8.0d0-ncharge) 247 ncharge = 8 248 dipole(1) = -ncharge*cdx3 + 8.0d0*qGX -GX*(8.0d0-ncharge) 249 dipole(2) = -ncharge*cdy3 + 8.0d0*qGY -GY*(8.0d0-ncharge) [all …]
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H A D | pspw_atom_analysis.F | 78 real*8 ncharge,x 122 call D3dB_rr_dot(1,dbl_mb(rgx(1)),dbl_mb(fcut(1)),ncharge) 123 ncharge = ncharge*dv 134 WRITE(*,131) ncharge
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/solvent/ |
H A D | bem.h | 87 int ncharge() { return surf_->nvertex(); } in ncharge() function 93 double** alloc_charge_positions() { return alloc_array(ncharge(), 3); } in alloc_charge_positions() 96 double** alloc_normals() { return alloc_array(ncharge(), 3); } in alloc_normals() 99 double* alloc_efield_dot_normals() { return new double[ncharge()]; } in alloc_efield_dot_normals() 102 double* alloc_charges() { return new double[ncharge()]; } in alloc_charges()
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H A D | bem.cc | 102 int n = ncharge(); in charge_positions() 115 int n = ncharge(); in normals() 134 vertex_area_ = new double[ncharge()]; in init() 135 for (int i=0; i<ncharge(); i++) vertex_area_[i] = 0.0; in init() 163 for (int i=0; i<ncharge(); i++) charges[i] /= vertex_area_[i]; in charges_to_surface_charge_density() 176 int n = ncharge(); in polarization_charge() 193 int n = ncharge(); in normalize_charge() 242 int n = ncharge(); in init_system_matrix() 358 int n = ncharge(); in compute_charges() 400 for (int j=0; j<ncharge(); j++) { in nuclear_charge_interaction_energy() [all …]
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/dports/science/bagel/bagel-1.2.2/src/scf/ |
H A D | scf_base.cc | 73 const int ncharge = idata_->get<int>("charge", 0); in SCF_base_() local 74 const int nopen = idata_->get<int>("nopen", (geom_->nele()-ncharge)%2); in SCF_base_() 75 nocc_ = (geom_->nele()-ncharge+nopen)/2; in SCF_base_() 78 …if (nocc_+noccB_ != geom_->nele()-ncharge) throw runtime_error("nocc and nopen are not consistentl… in SCF_base_()
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/psi/ |
H A D | dipole.F | 35 real*8 tmass,tcharge,ncharge,pcharge 290 ncharge = dble(ne(1)+ne(ispin)) 294 > - GY*(pcharge-ncharge) 366 real*8 tmass,tcharge,ncharge,pcharge 498 ncharge = dble(ne(1)+ne(ispin)) 499 dipole(1) = -ncharge*cdx3 + pcharge*qGX 500 > - GX*(pcharge-ncharge) 501 dipole(2) = -ncharge*cdy3 + pcharge*qGY 502 > - GY*(pcharge-ncharge) 503 dipole(3) = -ncharge*cdz3 + pcharge*qGZ [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/psi/ |
H A D | dipole.F | 35 real*8 tmass,tcharge,ncharge,pcharge 292 ncharge = dble(ne(1)+ne(ispin)) 296 > - GY*(pcharge-ncharge) 368 real*8 tmass,tcharge,ncharge,pcharge 500 ncharge = dble(ne(1)+ne(ispin)) 501 dipole(1) = -ncharge*cdx3 + pcharge*qGX 502 > - GX*(pcharge-ncharge) 503 dipole(2) = -ncharge*cdy3 + pcharge*qGY 504 > - GY*(pcharge-ncharge) 505 dipole(3) = -ncharge*cdz3 + pcharge*qGZ [all …]
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/wfn/ |
H A D | solvent.cc | 233 int ncharge = solvent_->ncharge(); in accum() local 244 for (i=0; i<ncharge; i++) { in accum() 266 for (i=0; i<ncharge; i++) { in accum() 293 for (i=0; i<ncharge; i++) charges_[i] += charges_n_[i]; in accum() 320 Ref<PointChargeData> pc_dat = new PointChargeData(ncharge, in accum() 345 pc_dat = new PointChargeData(ncharge, charge_positions_, charges_n_); in accum()
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cpsd/ |
H A D | cpmd_qmmm_step.F | 3 > rcharge,qcharge,ncharge, 11 integer ncharge local 59 > rion,nion,rcharge,qcharge,ncharge,fion,fcharge)
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H A D | inner_loop_qmmm_step.F | 12 > rion,nion,rcharge,qcharge,ncharge, argument 31 integer ncharge local 185 call dcopy(3*ncharge,0.0d0,0,fcharge,1)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cpsd/ |
H A D | cpmd_qmmm_step.F | 3 > rcharge,qcharge,ncharge, 11 integer ncharge 59 > rion,nion,rcharge,qcharge,ncharge,fion,fcharge)
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/dports/science/madness/madness-ebb3fd7/src/apps/hf/ |
H A D | electronicstructureparams.h | 103 double ncharge; member 125 koffset2 & basis & nio & restart & ncharge & in serialize() 161 ncharge = 0; in ElectronicStructureParams()
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_scf_post_se.F | 225 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: ncharge local 272 ALLOCATE (ncharge(natom)) 273 ncharge = 0.0_dp 290 ncharge(iat) = zeff - SUM(tcharge) 301 charge_tot = SUM(ncharge) 317 q = ncharge(iat) 345 q = ncharge(i)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_scf_post_se.F | 225 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: ncharge local 272 ALLOCATE (ncharge(natom)) 273 ncharge = 0.0_dp 290 ncharge(iat) = zeff - SUM(tcharge) 301 charge_tot = SUM(ncharge) 317 q = ncharge(iat) 345 q = ncharge(i)
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/intv3/ |
H A D | int1e.h | 177 int ncharge, const double* charge, 246 int ncharge, const double* charge,
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