/dports/science/dftbplus/dftbplus-19.1/external/scalapackfx/origin/test/ |
H A D | test_common.f90 | 30 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 …]
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H A D | test_tran.f90 | 17 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 …]
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H A D | test_svd.f90 | 24 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 …]
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H A D | test_det.f90 | 16 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
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H A D | test_desc.f90 | 5 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,&
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H A D | test_psyr_pher.f90 | 17 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
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H A D | test_diag.f90 | 28 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 …]
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/dports/science/dftbplus/dftbplus-19.1/external/scalapackfx/origin/src/ |
H A D | blacsfx.m4 | 12 !! \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 …]
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H A D | linecomm.m4 | 15 !! \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 [all …]
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H A D | scalapackfx_tools.m4 | 12 !! \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 …]
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H A D | scalapackfx.F90 | 248 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,& [all …]
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/dports/science/plumed/plumed2-2.7.2/src/gridtools/ |
H A D | GridSearch.h | 40 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 …]
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H A D | ConvertToFES.cpp | 111 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()
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H A D | ActionWithGrid.cpp | 40 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()
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H A D | InterpolateGrid.cpp | 92 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()
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H A D | FindContourSurface.cpp | 159 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()
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H A D | FourierTransform.cpp | 173 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()
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/dports/science/xdrawchem/xdrawchem-a3f74c34eb09fa72ee16848ec6901049ca5309d5/xdrawchem/ |
H A D | netdialog.cpp | 44 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()
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H A D | pagesetupdialog.cpp | 34 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 …]
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H A D | tool_ir.cpp | 32 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()
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H A D | tool_1h_nmr.cpp | 32 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()
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H A D | tool_13c_nmr.cpp | 31 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()
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H A D | peptidebuilder.cpp | 28 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);
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H A D | bondedit.cpp | 43 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 …]
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/dports/science/clipper/clipper-2.1/examples/ |
H A D | c2test.cpp | 16 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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