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Searched refs:ncharge (Results 1 – 25 of 42) sorted by relevance

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/dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/fast/
H A Dnewtestfmm.F21 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 …]
H A Dtestfmm.F25 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 …]
H A Dfmm.F53 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 …]
H A Dnewfmm.F57 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/fast/
H A Dnewtestfmm.F21 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 …]
H A Dtestfmm.F25 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 …]
H A Dfmm.F53 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 …]
H A Dnewfmm.F57 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/analysis/
H A Dpspw_Lubin_water_analysis.F204 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 …]
H A Dpspw_atom_analysis.F78 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/analysis/
H A Dpspw_Lubin_water_analysis.F204 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 …]
H A Dpspw_atom_analysis.F78 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
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/solvent/
H A Dbem.h87 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()
H A Dbem.cc102 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 …]
/dports/science/bagel/bagel-1.2.2/src/scf/
H A Dscf_base.cc73 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_()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/psi/
H A Ddipole.F35 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/psi/
H A Ddipole.F35 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 …]
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/wfn/
H A Dsolvent.cc233 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()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cpsd/
H A Dcpmd_qmmm_step.F3 > rcharge,qcharge,ncharge,
11 integer ncharge local
59 > rion,nion,rcharge,qcharge,ncharge,fion,fcharge)
H A Dinner_loop_qmmm_step.F12 > rion,nion,rcharge,qcharge,ncharge, argument
31 integer ncharge local
185 call dcopy(3*ncharge,0.0d0,0,fcharge,1)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cpsd/
H A Dcpmd_qmmm_step.F3 > rcharge,qcharge,ncharge,
11 integer ncharge
59 > rion,nion,rcharge,qcharge,ncharge,fion,fcharge)
/dports/science/madness/madness-ebb3fd7/src/apps/hf/
H A Delectronicstructureparams.h103 double ncharge; member
125 koffset2 & basis & nio & restart & ncharge & in serialize()
161 ncharge = 0; in ElectronicStructureParams()
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_scf_post_se.F225 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)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_scf_post_se.F225 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)
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/intv3/
H A Dint1e.h177 int ncharge, const double* charge,
246 int ncharge, const double* charge,

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