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Searched refs:mygrid (Results 1 – 25 of 93) sorted by relevance

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/dports/science/dftbplus/dftbplus-19.1/external/scalapackfx/origin/test/
H A Dtest_common.f9030 type(blacsgrid), intent(inout) :: mygrid local
38 if (mygrid%master) then
41 call blacsfx_gebs(mygrid, mm)
42 call blacsfx_gebs(mygrid, nn)
44 call blacsfx_gebr(mygrid, mm)
45 call blacsfx_gebr(mygrid, nn)
48 if (mygrid%master) then
64 type(blacsgrid), intent(in) :: mygrid local
69 if (mygrid%master) then
86 type(blacsgrid), intent(in) :: mygrid local
[all …]
H A Dtest_tran.f9017 type(blacsgrid) :: mygrid local
31 call mygrid%initgrid(nprow, npcol)
32 if (mygrid%master) then
38 if (mygrid%master) then
41 call readfromfile(mygrid, "hamsqr1.dat", bsize, bsize, xx, descx)
44 if (mygrid%master) then
56 call writetofile(mygrid, "ptran_realresult.dat", res, descres)
57 if (mygrid%master) then
69 call writetofile(mygrid, "ptran_cmplxresult.dat", resc, descres)
70 if (mygrid%master) then
[all …]
H A Dtest_svd.f9024 type(blacsgrid) :: mygrid local
44 call mygrid%initgrid(nprow, npcol)
45 if (mygrid%master) then
55 if (mygrid%master) then
66 call scalafx_creatematrix(mygrid, mm, mm, bsize, bsize, U, Udesc)
84 if (mygrid%master) then
91 if (mygrid%master) then
98 call writetofile(mygrid, "singularU.dat", U, Udesc)
99 call writetofile(mygrid, "singularVt.dat", vT, Vtdesc)
100 if (mygrid%master) then
[all …]
H A Dtest_det.f9016 type(blacsgrid) :: mygrid local
35 call mygrid%initgrid(nprow, npcol)
36 if (mygrid%master) then
42 if (mygrid%master) then
45 call readfromfile(mygrid, "hamsqr1.dat", bsize, bsize, xx, descx)
52 if (mygrid%master) then
64 jj = scalafx_indxl2g(ii, descx(NB_), mygrid%mycol, descx(CSRC_), mygrid%ncol)
65 call scalafx_islocal(mygrid, descx, jj, jj, tLocal, iLoc, jLoc)
85 write(stdout,*)'Det part from process', mygrid%iproc, ' : ', det
H A Dtest_desc.f905 type(blacsgrid) :: mygrid variable
12 call mygrid%initgrid(2, 2)
13 if (mygrid%mycol == -1) then
18 call scalafx_getdescriptor(mygrid, 5, 5, 2, 2, desc)
19 call blist%init(mygrid, desc, "c")
22 print "(6(A,I3,2X))", "PROW:", mygrid%myrow, "PCOL:", mygrid%mycol,&
H A Dtest_psyr_pher.f9017 type(blacsgrid) :: mygrid local
32 call mygrid%initgrid(nprow, npcol)
33 if (mygrid%master) then
39 call readfromfile(mygrid, "hamsqr1.dat", bsize, bsize, xx, descx)
42 if (mygrid%master) then
49 call scalafx_creatematrix(mygrid, mm, mm, bsize, bsize, res, descres)
58 call writetofile(mygrid, "psyr_result.dat", res, descres)
59 if (mygrid%master) then
H A Dtest_diag.f9028 type(blacsgrid) :: mygrid local
49 call mygrid%initgrid(nprow, npcol)
50 if (mygrid%master) then
55 call readfromfile(mygrid, hamfile, bsize, bsize, hammtx, hamdesc)
57 call readfromfile(mygrid, overfile, bsize, bsize, overmtx, overdesc)
61 if (mygrid%master) then
89 call scalafx_creatematrix(mygrid, nn, nn, bsize, bsize, eigvecs, eigvdesc)
135 if (mygrid%master) then
142 if (mygrid%master) then
148 call writetofile(mygrid, "eigvecs.dat", eigvecs, eigvdesc)
[all …]
/dports/science/dftbplus/dftbplus-19.1/external/scalapackfx/origin/src/
H A Dblacsfx.m412 !! \param mygrid BLACS descriptor.
18 class(blacsgrid), intent(in) :: mygrid
37 !! \param mygrid BLACS descriptor.
60 !! \param mygrid BLACS descriptor.
87 !! \param mygrid BLACS descriptor.
118 !! \param mygrid BLACS descriptor.
144 !! \param mygrid BLACS descriptor.
174 !! \param mygrid BLACS descriptor.
195 !! \param mygrid BLACS descriptor
245 !! \param mygrid BLACS descriptor
[all …]
H A Dlinecomm.m415 !! \param mygrid BLACS descriptor.
38 if (prow == mygrid%myrow .and. pcol == mygrid%mycol) then
55 !! \param mygrid BLACS descriptor.
71 if (prow == mygrid%myrow .and. pcol == mygrid%mycol) then
92 !! \param mygrid BLACS descriptor
125 !! \param mygrid BLACS descriptor
157 !! \param mygrid BLACS descriptor.
178 if (prow == mygrid%myrow .and. pcol == mygrid%mycol) then
212 if (prow == mygrid%myrow .and. pcol == mygrid%mycol) then
233 !! \param mygrid BLACS descriptor
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H A Dscalapackfx_tools.m412 !! \param mygrid BLACS descriptor
20 type(blacsgrid), intent(in) :: mygrid
32 if (prow == mygrid%myrow .and. pcol == mygrid%mycol) then
50 !! \param mygrid BLACS descriptor
70 if (prow == mygrid%myrow .and. pcol == mygrid%mycol) then
88 !! \param mygrid BLACS descriptor
109 if (prow == mygrid%myrow .and. pcol == mygrid%mycol) then
127 !! \param mygrid BLACS descriptor
148 if (prow == mygrid%myrow .and. pcol == mygrid%mycol) then
168 !! \param mygrid BLACS descriptor
[all …]
H A Dscalapackfx.F90248 type(blacsgrid), intent(in) :: mygrid local
260 nrowloc = max(1, numroc(mm, mb, mygrid%myrow, rsrc0, mygrid%nrow))
276 type(blacsgrid), intent(in) :: mygrid local
281 & mygrid%nrow))
283 & mygrid%ncol)
299 type(blacsgrid), intent(in) :: mygrid local
305 call infog2l(grow, gcol, desc, mygrid%nrow, mygrid%ncol, mygrid%myrow,&
306 & mygrid%mycol, lrow, lcol, rsrc, csrc)
330 type(blacsgrid), intent(in) :: mygrid local
354 call infog2l(grow, gcol, desc, mygrid%nrow, mygrid%ncol, mygrid%myrow,&
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/dports/science/plumed/plumed2-2.7.2/src/gridtools/
H A DGridSearch.h40 std::unique_ptr<GridVessel> mygrid; variable
53 mygrid.reset( new GridVessel(dar) ); in GridSearch()
59 mygrid->setBounds( gmin, gmax, ng, dummy_spacing ); mygrid->resize(); in GridSearch()
69 mygrid->getGridPointCoordinates( 0, coords ); in minimise()
72 for(unsigned i=1; i<mygrid->getNumberOfPoints(); ++i) { in minimise()
73 mygrid->getGridPointCoordinates( i, coords ); in minimise()
75 mygrid->setValueAndDerivatives( i, 0, eng, der ); in minimise()
79 mygrid->setNorm( 1.0 ); in minimise()
83 double emin=mygrid->getValueAndDerivatives( coords, 0, der ); in minimise()
86 double eng = mygrid->getValueAndDerivatives( coords, 0, der ); in minimise()
[all …]
H A DConvertToFES.cpp111 for(unsigned i=0; i<mygrid->getNumberOfPoints(); ++i) addTaskToList(i); in ConvertToFES()
114 for(unsigned i=0; i<mygrid->getNumberOfPoints(); ++i) taskFlags[i]=1; in ConvertToFES()
119 if( mygrid->noDerivatives() ) return 2; in getNumberOfQuantities()
120 return 2 + mygrid->getDimension(); in getNumberOfQuantities()
125 if( !mygrid->noDerivatives() && val>0 ) { in compute()
126 …for(unsigned i=0; i<mygrid->getDimension(); ++i) myvals.setValue( 2+i, -(simtemp/val)*ingrid->getG… in compute()
134 double optval = mygrid->getGridElement( 0, 0 ); in finishComputations()
135 for(unsigned i=0; i<mygrid->getNumberOfPoints(); ++i) { in finishComputations()
136 double tval = mygrid->getGridElement( i, 0 ); in finishComputations()
139 for(unsigned i=0; i<mygrid->getNumberOfPoints(); ++i) mygrid->addToGridElement( i, 0, -optval ); in finishComputations()
H A DActionWithGrid.cpp40 mygrid(NULL) in ActionWithGrid()
70 mygrid=grid.get(); in createGrid()
86 if( mygrid ) clearAverage(); in calculate()
96 if( mygrid ) mygrid->setNorm( cweight ); in calculate()
100 if( mygrid ) mygrid->reset(); in calculate()
H A DInterpolateGrid.cpp92 for(unsigned i=0; i<mygrid->getNumberOfPoints(); ++i) addTaskToList(i); in InterpolateGrid()
95 for(unsigned i=0; i<mygrid->getNumberOfPoints(); ++i) taskFlags[i]=1; in InterpolateGrid()
104 …std::vector<double> pos( mygrid->getDimension() ); mygrid->getGridPointCoordinates( current, pos ); in compute()
105 …std::vector<double> der( mygrid->getDimension() ); double val = getFunctionValueAndDerivatives( po… in compute()
107 for(unsigned i=0; i<mygrid->getDimension(); ++i) myvals.setValue( 2+i, der[i] ); in compute()
H A DFindContourSurface.cpp159 mygrid->setBounds( smin, smax, snbins, fspacing); resizeFunctions(); in clearAverage()
167 std::vector<unsigned> ind( mygrid->getDimension() ); in prepareForAveraging()
168 for(unsigned i=0; i<mygrid->getNumberOfPoints(); ++i) { in prepareForAveraging()
169 find.assign( find.size(), 0 ); mygrid->getIndices( i, ind ); in prepareForAveraging()
190 std::vector<double> lpoint( mygrid->getDimension() ); in finishAveraging()
195 for(unsigned i=0; i<mygrid->getNumberOfPoints(); ++i) { in finishAveraging()
197 mygrid->getGridPointCoordinates( i, lpoint ); in finishAveraging()
198 point[dir_n] = mygrid->getGridElement( i, 0 ); in finishAveraging()
216 std::vector<unsigned> oind( mygrid->getDimension() ); mygrid->getIndices( current, oind ); in compute()
H A DFourierTransform.cpp173 mygrid->setBounds( ft_min, ft_max, ingrid->getNbin(), fspacing); resizeFunctions(); in clearAverage()
224 std::vector<unsigned> N_out_data ( mygrid->getNbin() ); in performOperations()
225 std::vector<unsigned> out_ind ( mygrid->getDimension() ); in performOperations()
226 for(unsigned i=0; i<mygrid->getNumberOfPoints(); ++i) { in performOperations()
227 mygrid->getIndices( i, out_ind ); in performOperations()
234 mygrid->setGridElement( i, 0, ft_value ); in performOperations()
240 mygrid->setGridElement( i, 0, ft_value_real); in performOperations()
241 mygrid->setGridElement( i, 1, ft_value_imag); in performOperations()
/dports/science/xdrawchem/xdrawchem-a3f74c34eb09fa72ee16848ec6901049ca5309d5/xdrawchem/
H A Dnetdialog.cpp44 QGridLayout *mygrid = new QGridLayout(this); in NetDialog() local
47 mygrid->addWidget(cap1, 0, 0, 1, 4); in NetDialog()
51 mygrid->addWidget(serverkey, 0, 4, 1, 4); in NetDialog()
54 mygrid->addWidget(caption, 1, 0, 1, 4); in NetDialog()
60 mygrid->addWidget(keylist, 1, 4, 1, 4); in NetDialog()
63 mygrid->addWidget(l1, 2, 0, 1, 4); in NetDialog()
66 mygrid->addWidget(searchkey, 2, 4, 1, 4); in NetDialog()
71 mygrid->addWidget(emcheck, 3, 0, 1, 8); in NetDialog()
88 mygrid->addLayout(buttonHBox, 4, 0, 1, 8); in NetDialog()
H A Dpagesetupdialog.cpp34 QGridLayout *mygrid = new QGridLayout(); in PageSetupDialog() local
39 mygrid->addWidget(pageSizeLabel, 0, 0, 1, 2); in PageSetupDialog()
64 mygrid->addWidget(paperSize, 0, 2, 1, 2); in PageSetupDialog()
67 mygrid->addWidget(paperOrientLabel, 1, 0, 1, 2); in PageSetupDialog()
79 mygrid->addWidget(paperOrient, 1, 2, 1, 2); in PageSetupDialog()
107 mygrid->addWidget(paperWidthLabel, 2, 0, 1, 2); in PageSetupDialog()
114 mygrid->addWidget(paperWidth, 2, 2, 1, 2); in PageSetupDialog()
117 mygrid->addWidget(paperHeightLabel, 3, 0, 1, 2); in PageSetupDialog()
124 mygrid->addWidget(paperHeight, 3, 2, 1, 2); in PageSetupDialog()
141 mygrid->addLayout(buttonHBox, 4, 0, 1, 4); in PageSetupDialog()
[all …]
H A Dtool_ir.cpp32 QGridLayout *mygrid; in Tool_IR_Dialog() local
34 mygrid = new QGridLayout(this); in Tool_IR_Dialog()
37 mygrid->addWidget(ngw, 0, 0); in Tool_IR_Dialog()
40 mygrid->addWidget(peaktext, 1, 1); in Tool_IR_Dialog()
43 mygrid->addWidget(qhelp, 2, 0); in Tool_IR_Dialog()
47 mygrid->addWidget(qclose, 2, 1); in Tool_IR_Dialog()
H A Dtool_1h_nmr.cpp32 QGridLayout *mygrid = new QGridLayout(); in Tool_1HNMR_Dialog() local
33 setLayout(mygrid); in Tool_1HNMR_Dialog()
37 mygrid->addWidget(ngw, 0, 0, 1, 3); in Tool_1HNMR_Dialog()
41 mygrid->addWidget(peaktext, 1, 0); in Tool_1HNMR_Dialog()
45 mygrid->addWidget(qhelp, 1, 1); in Tool_1HNMR_Dialog()
49 mygrid->addWidget(qclose, 1, 2); in Tool_1HNMR_Dialog()
H A Dtool_13c_nmr.cpp31 QGridLayout *mygrid; in Tool_13CNMR_Dialog() local
33 mygrid = new QGridLayout(this); in Tool_13CNMR_Dialog()
36 mygrid->addWidget(ngw, 0, 0, 0, 1); in Tool_13CNMR_Dialog()
39 mygrid->addWidget(peaktext, 1, 1, 0, 1); in Tool_13CNMR_Dialog()
42 mygrid->addWidget(qhelp, 2, 0); in Tool_13CNMR_Dialog()
46 mygrid->addWidget(qclose, 2, 1); in Tool_13CNMR_Dialog()
H A Dpeptidebuilder.cpp28 QGridLayout *mygrid = new QGridLayout(this);
31 mygrid->addWidget(ltop, 0, 0, 0, 7);
34 mygrid->addWidget(peptide, 1, 1, 0, 7);
37 mygrid->addWidget(lne, 2, 2, 0, 7);
90 mygrid->addLayout(btnBoxLayout, 3, 4, 0, 7);
95 mygrid->addWidget(ok, 5, 5, 0, 1);
98 mygrid->addWidget(dismiss, 5, 5, 6, 7);
H A Dbondedit.cpp43 QGridLayout *mygrid = new QGridLayout(); in BondEditDialog() local
44 setLayout(mygrid); in BondEditDialog()
63 mygrid->addWidget(pwFrame, 0, 0); in BondEditDialog()
66 mygrid->addWidget(colorLabel, 1, 0); in BondEditDialog()
76 mygrid->addWidget(colorBtn, 1, 1); in BondEditDialog()
123 mygrid->addWidget(arrowBtnBox, 0, 1); in BondEditDialog()
126 mygrid->addWidget(arrowThickLbl, 2, 0); in BondEditDialog()
137 mygrid->addWidget(ltList, 2, 1); in BondEditDialog()
202 mygrid->addWidget(bondBtnBox, 0, 1); in BondEditDialog()
217 mygrid->addWidget(ltList, 2, 1); in BondEditDialog()
[all …]
/dports/science/clipper/clipper-2.1/examples/
H A Dc2test.cpp16 clipper::Grid_sampling mygrid( spgr, cell, reso ); // define grid in c1() local
17 clipper::Xmap<float> mymap( spgr, cell, mygrid ); // define map in c1()
38 clipper::Grid_sampling mygrid( spgr, cell, reso ); // define grid in c2() local
39 clipper::Xmap<float> mymap( spgr, cell, mygrid ); // define map in c2()
60 clipper::Grid_sampling mygrid( spgr, cell, reso ); // define grid in c3() local
61 clipper::Xmap<float> mymap( spgr, cell, mygrid ); // define map in c3()

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