/* DFT++ is a density functional package developed by the research group of Professor Tomas Arias Copyright 1996-2003 Sohrab Ismail-Beigi This file is part of DFT++. DFT++ is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. DFT++ is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with DFT++; if not, write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA Please see the file CREDITS for a list of authors. For academic users, we request that publications using results obtained with this software reference "New algebraic formulation of density functional calculation," by Sohrab Ismail-Beigi and T.A. Arias, Computer Physics Communications 128:1-2, 1-45 (June 2000). and, if using the wavelet basis, further reference "Multiresolution analysis of electronic structure: semicardinal and wavelet bases," T.A. Arias, Reviews of Modern Physics 71:1, 267-311 (January 1999). and "Robust ab initio calculation of condensed matter: transparent convergence through semicardinal multiresolution analysis,'' I.P. Daykov, T.A. Arias, and Torkel D. Engeness, Physical Review Letters, 90:21, 216402 (May 2003). For your convenience, preprints of the above articles may be obtained from http://arXiv.org/abs/cond-mat/9909130, 9805262, and 0204411, respectively. */ /* Subroutine */ int convsets3_(double *out, double *outm3, double *outm2, double *outm1, double *outp1, double * outp2, double *outp3, int *area, int *stride, int *n, int *npad, double *tr, double *tf); /* convsets3_ */ /* Back and forth, linear convolution of sets of points using padding */ /* for filters of extent +/- 5 (IN PLACE) */ /* out: input/output array for in place computation */ /* outm5-outp5,out: pointers in in/output array to */ /* start of data sets */ /* area: total size of each set */ /* stride: separation between data sets (stride=&out-&outm1) */ /* n: actual number of data sets being convolved */ /* npad: size of padded region needed for "leakage" of foward filters */ /* tr: reverse-time filter coefficients */ /* tf: forward-time filter coefficients */ /* Subroutine */ int convsets5_(double *out, double *outm5, double *outm4, double *outm3, double *outm2, double * outm1, double *outp1, double *outp2, double *outp3, double *outp4, double *outp5, int *area, int *stride, int *n, int *npad, double *tr, double *tf);/* convsets5_ */ /* Back and forth, linear convolution of sets of points using padding */ /* for filters of extent +/- 5 (IN PLACE) */ /* out: input/output array for in place computation */ /* outm5-outp5,out: pointers in in/output array to */ /* start of data sets */ /* area: total size of each set */ /* stride: separation between data sets (stride=&out-&outm1) */ /* n: actual number of data sets being convolved */ /* npad: size of padded region needed for "leakage" of foward filters */ /* tr: reverse-time filter coefficients */ /* tf: forward-time filter coefficients */ /* Subroutine */ int convsetsper5_(double *out, double *outm5, double *outm4, double *outm3, double *outm2, double * outm1, double *outp1, double *outp2, double *outp3, double *outp4, double *outp5, int *area, int *stride, int *n, int *npad, double *tr, double *tf);/* convsetsper5_ */ /* Back and forth, linear convolution of sets of points using padding */ /* for filters of extent +/- 5 (IN PLACE) */ /* out: input/output array for in place computation */ /* outm5-outp5,out: pointers in in/output array to */ /* start of data sets */ /* area: total size of each set */ /* stride: separation between data sets (stride=&out-&outm1) */ /* n: actual number of data sets being convolved */ /* npad: size of padded region needed for "leakage" of foward filters */ /* tr: reverse-time filter coefficients */ /* tf: forward-time filter coefficients */ /* Subroutine */ int convsetsio5full_(double *datout, double *work, double *workm5, double *workm4, double *workm3, double *workm2, double *workm1, double *workp1, double *workp2, double *workp3, double *workp4, double *workp5, int *area, int *stride, int *n, int *npad, int *stridel, double *filter); /* Back and forth, linear convolution of sets of points using padding */ /* for filters of extent +/- 5 (IN PLACE) */ /* out: input/output array for in place computation */ /* outm5-outp5,out: pointers in in/output array to */ /* start of data sets */ /* area: total size of each set */ /* stride: separation between data sets (stride=&out-&outm1) */ /* n: actual number of data sets being convolved */ /* npad: size of padded region needed for "leakage" of foward filters */ /* tr: reverse-time filter coefficients */ /* tf: forward-time filter coefficients */ /* Subroutine */ int convsetsiop5full_(double *datout, double *work, double *workm5, double *workm4, double *workm3, double *workm2, double *workm1, double *workp1, double *workp2, double *workp3, double *workp4, double *workp5, int *area, int *stride, int *n, int *npad, int *stridel, double *filter); /* Back and forth, linear convolution of sets of points using padding */ /* for filters of extent +/- 5 (IN PLACE) */ /* out: input/output array for in place computation */ /* outm5-outp5,out: pointers in in/output array to */ /* start of data sets */ /* area: total size of each set */ /* stride: separation between data sets (stride=&out-&outm1) */ /* n: actual number of data sets being convolved */ /* npad: size of padded region needed for "leakage" of foward filters */ /* tr: reverse-time filter coefficients */ /* tf: forward-time filter coefficients */ /* Subroutine */ int convsetsiopper5_(double *datout, double *work, double *workm5, double *workm4, double *workm3, double *workm2, double *workm1, double *workp1, double *workp2, double *workp3, double *workp4, double *workp5, int *area, int *stride, int *n, int *npad, int *stridel, double *tr, double *tf); /* Back and forth, linear convolution of sets of points using padding */ /* for filters of extent +/- 5 (IN PLACE) */ /* out: input/output array for in place computation */ /* outm5-outp5,out: pointers in in/output array to */ /* start of data sets */ /* area: total size of each set */ /* stride: separation between data sets (stride=&out-&outm1) */ /* n: actual number of data sets being convolved */ /* npad: size of padded region needed for "leakage" of foward filters */ /* tr: reverse-time filter coefficients */ /* tf: forward-time filter coefficients */ /* Subroutine */ int convsetsioppercum5_(double *datout, double *work, double *workm5, double *workm4, double *workm3, double *workm2, double *workm1, double *workp1, double *workp2, double *workp3, double *workp4, double *workp5, int *area, int *stride, int *n, int *npad, int *stridel, double *tr, double *tf); /* Back and forth, linear convolution of sets of points using padding, */ /* computing data ONLY on ghostpoints (IN PLACE) */ /* out: input/output array for in place computation */ /* outm3,outm2,outm1,outp1,outp2,outp3: pointers in output array to */ /* start of data sets, 3 previous, 2 previous, 1 previous, 1 forward, */ /* 2 forward, 3 forward */ /* area: total size of each set */ /* stride: separation between data sets (stride=&out-&outm1) */ /* n: actual number of data sets being convolved */ /* npad: size of padded region needed for "leakage" of foward filters */ /* tr: reverse-time filter coefficients */ /* tf: forward-time filter coefficients */ /* Subroutine */ int pconvsets3_(double *out, double *outm3, double *outm2, double *outm1, double *outp1, double * outp2, double *outp3, int *area, int *stride, int *n, int *npad, double *tr, double *tf); /* Back and forth, linear convolution of sets of points using padding */ /* computing data ONLY on ghostpoints, AND folding in input of a */ /* different data set (IN PLACE) */ /* out: input/output array for in place computation */ /* outm3,outm2,outm1,outp1,outp2,outp3: pointers in output array to */ /* start of data sets, 3 previous, 2 previous, 1 previous, 1 forward, */ /* 2 forward, 3 forward */ /* in: input/output array for in place computation */ /* inm3,inm2,inm1,inp1,inp2,inp3: pointers in input array to */ /* start of data sets, 3 previous, 2 previous, 1 previous, 1 forward, */ /* 2 forward, 3 forward */ /* area: total size of out sets */ /* stride: separation between out data sets (stride=&out-&outm1) */ /* n: actual number of data sets being convolved */ /* npad: size of padded region needed for "leakage" of foward filters */ /* stridel: separation between in data sets (stride=&in-&inm1) */ /* fptl, lptl: first and last data components actually present in input */ /* tr: reverse-time filter coefficients */ /* tf: forward-time filter coefficients */ /* eflag: mod(,2) of present line (tells if special ghost handling needed) */ /* zcflag: =1 means we can count on zero ghosts and need special handling */ /* Subroutine */ int pconvsetsi3old_(double *out, double *outm3, double *outm2, double *outm1, double *outp1, double * outp2, double *outp3, double *in, double *inm3, double *inm2, double *inm1, double *inp1, double * inp2, double *inp3, int *area, int *stride, int *n, int *npad, int *stridel, int *fptl, int *lptl, double *tr, double *tf, int *eflag, int *zcflag); /* Back and forth, linear convolution of sets of points using padding */ /* computing data ONLY on ghostpoints, AND folding in input of a */ /* different data set (IN PLACE) */ /* out: input/output array for in place computation */ /* outm3,outm2,outm1,outp1,outp2,outp3: pointers in output array to */ /* start of data sets, 3 previous, 2 previous, 1 previous, 1 forward, */ /* 2 forward, 3 forward */ /* in: input/output array for in place computation */ /* inm3,inm2,inm1,inp1,inp2,inp3: pointers in input array to */ /* start of data sets, 3 previous, 2 previous, 1 previous, 1 forward, */ /* 2 forward, 3 forward */ /* area: total size of out sets */ /* stride: separation between out data sets (stride=&out-&outm1) */ /* n: actual number of data sets being convolved */ /* npad: size of padded region needed for "leakage" of foward filters */ /* stridel: separation between in data sets (stride=&in-&inm1) */ /* fptl, lptl: first and last data components actually present in input */ /* tr: reverse-time filter coefficients */ /* tf: forward-time filter coefficients */ /* eflag: mod(,2) of present line (tells if special ghost handling needed) */ /* zcflag: =1 means we can count on zero ghosts and need special handling */ /* Subroutine */ int pconvsetsi3new_(double *out, double *in, double *inm3, double *inm2, double *inm1, double * inp1, double *inp2, double *inp3, int *area, int * stride, int *n, int *npad, int *stridel, int *fptl, int *lptl, double *filt, int *eflag, int *zcflag); /* Back and forth, linear convolution of sets of points using padding */ /* computing data ONLY on ghostpoints, AND folding in input of a */ /* different data set (IN PLACE) */ /* out: input/output array for in place computation */ /* outm3,outm2,outm1,outp1,outp2,outp3: pointers in output array to */ /* start of data sets, 3 previous, 2 previous, 1 previous, 1 forward, */ /* 2 forward, 3 forward */ /* in: input/output array for in place computation */ /* inm3,inm2,inm1,inp1,inp2,inp3: pointers in input array to */ /* start of data sets, 3 previous, 2 previous, 1 previous, 1 forward, */ /* 2 forward, 3 forward */ /* area: total size of out sets */ /* stride: separation between out data sets (stride=&out-&outm1) */ /* n: actual number of data sets being convolved */ /* npad: size of padded region needed for "leakage" of foward filters */ /* stridel: separation between in data sets (stride=&in-&inm1) */ /* fptl, lptl: first and last data components actually present in input */ /* tr: reverse-time filter coefficients */ /* tf: forward-time filter coefficients */ /* eflag: mod(,2) of present line (tells if special ghost handling needed) */ /* zcflag: =1 means we can count on zero ghosts and need special handling */ /* Subroutine */ int pconvsetsi8new_(double *out, double *in, double *inm8, double *inm7, double *inm6, double * inm5, double *inm4, double *inm3, double *inm2, double *inm1, double *inp1, double *inp2, double * inp3, double *inp4, double *inp5, double *inp6, double *inp7, double *inp8, int *area, int *stride, int *n, int *npad, int *stridel, int *fptl, int * lptl, double *filt, int *eflag, int *zcflag); /* Back and forth, linear convolution of sets of points using padding, */ /* computing data ONLY on ghostpoints (IN PLACE) */ /* out: input/output array for in place computation */ /* outm3,outm2,outm1,outp1,outp2,outp3: pointers in output array to */ /* start of data sets, 3 previous, 2 previous, 1 previous, 1 forward, */ /* 2 forward, 3 forward */ /* area: total size of each set */ /* stride: separation between data sets (stride=&out-&outm1) */ /* n: actual number of data sets being convolved */ /* npad: size of padded region needed for "leakage" of foward filters */ /* tr: reverse-time filter coefficients */ /* tf: forward-time filter coefficients */ /* Subroutine */ int pconvsetsio3full_(double *out, double *in, double *inm3, double *inm2, double *inm1, double * inp1, double *inp2, double *inp3, int *area, int * stride, int *n, int *npad, double *filt); /* Back and forth, linear convolution of sets of points using padding, */ /* computing data ONLY on ghostpoints (IN PLACE) */ /* out: input/output array for in place computation */ /* outm3,outm2,outm1,outp1,outp2,outp3: pointers in output array to */ /* start of data sets, 3 previous, 2 previous, 1 previous, 1 forward, */ /* 2 forward, 3 forward */ /* area: total size of each set */ /* stride: separation between data sets (stride=&out-&outm1) */ /* n: actual number of data sets being convolved */ /* npad: size of padded region needed for "leakage" of foward filters */ /* tr: reverse-time filter coefficients */ /* tf: forward-time filter coefficients */ /* Subroutine */ int pconvsetsio8full_(double *out, double *in, double *inm8, double *inm7, double *inm6, double * inm5, double *inm4, double *inm3, double *inm2, double *inm1, double *inp1, double *inp2, double * inp3, double *inp4, double *inp5, double *inp6, double *inp7, double *inp8, int *area, int *stride, int *n, int *npad, double *filt); /* Back and forth, linear convolution of sets of points for +/- 3 */ /* onvolutions using padding, and ignoring input data on non-ghost */ /* points (IN PLACE) */ /* out: input/output array for in place computation */ /* outm3,outm2,outm1,outp1,outp2,outp3: pointers in output array to */ /* start of data sets, 3 previous, 2 previous, 1 previous, 1 forward, */ /* 2 forward, 3 forward */ /* area: total size of each set */ /* stride: separation between data sets (stride=&out-&outm1) */ /* n: actual number of data sets being convolved */ /* npad: size of padded region needed for "leakage" of foward filters */ /* tr: reverse-time filter coefficients */ /* tf: forward-time filter coefficients */ /* Subroutine */ int convsetsp3_(double *out, double *in, double * inm3, double *inm2, double *inm1, double *inp1, double *inp2, double *inp3, int *area, int *stride, int *n, int *npad, double *tr, double *tf); /* Back and forth, linear convolution of sets of points for +/- 3 */ /* onvolutions using padding, and ignoring input data on non-ghost */ /* points (IN PLACE) */ /* out: input/output array for in place computation */ /* outm3,outm2,outm1,outp1,outp2,outp3: pointers in output array to */ /* start of data sets, 3 previous, 2 previous, 1 previous, 1 forward, */ /* 2 forward, 3 forward */ /* area: total size of each set */ /* stride: separation between data sets (stride=&out-&outm1) */ /* n: actual number of data sets being convolved */ /* npad: size of padded region needed for "leakage" of foward filters */ /* tr: reverse-time filter coefficients */ /* tf: forward-time filter coefficients */ /* Subroutine */ int convsetsp8full_(double *out, double *in, double *inm8, double *inm7, double *inm6, double * inm5, double *inm4, double *inm3, double *inm2, double *inm1, double *inp1, double *inp2, double * inp3, double *inp4, double *inp5, double *inp6, double *inp7, double *inp8, int *area, int *stride, int *n, int *npad, double *filter); /* Back and forth, linear convolution of sets of points for +/- 3 */ /* filters using padding, ignoring input data on non-ghost points */ /* (IN/+=OUT) */ /* lower: output array for accumulation */ /* outm3,outm2,outm1,outp1,outp2,outp3: pointers to input work array to */ /* start of data sets, 3 previous, 2 previous, 1 previous, 1 forward, */ /* 2 forward, 3 forward */ /* area: total size of each set */ /* stride: separation between data sets (stride=&out-&outm1) */ /* n: actual number of data sets being convolved */ /* npad: size of padded region needed for "leakage" of foward filters */ /* stridel: stride on output */ /* fptl,lptl: first,last actual points in output set */ /* fsetl,lsetl: first,last actual sets in output */ /* tr: reverse-time filter coefficients */ /* tf: forward-time filter coefficients */ /* Subroutine */ int convsetspop3_(double *lower, double *out, double *outm3, double *outm2, double *outm1, double * outp1, double *outp2, double *outp3, int *area, int * stride, int *n, int *npad, int *stridel, int *fptl, int *lptl, int *fsetl, int *lsetl, double *filt); /* Back and forth, linear convolution of sets of points using padding, */ /* ignoring input data on non-ghost points (IN/OUT) */ /* lower: output array */ /* outm3,outm2,outm1,outp1,outp2,outp3: pointers to input work array to */ /* start of data sets, 3 previous, 2 previous, 1 previous, 1 forward, */ /* 2 forward, 3 forward */ /* area: total size of each set */ /* stride: separation between data sets (stride=&out-&outm1) */ /* n: actual number of data sets being convolved */ /* npad: size of padded region needed for "leakage" of foward filters */ /* stridel: stride on output */ /* fptl,lptl: first,last actual points in output set */ /* fsetl,lsetl: first,last actual sets in output */ /* tr: reverse-time filter coefficients */ /* tf: forward-time filter coefficients */ /* Subroutine */ int convsetspo3_(double *lower, double *out, double *outm3, double *outm2, double *outm1, double * outp1, double *outp2, double *outp3, int *area, int * stride, int *n, int *npad, int *stridel, int *fptl, int *lptl, int *fsetl, int *lsetl, double *tr, double *tf); /* Back and forth, linear convolution of sets of points for +/- 3 */ /* filters using padding, ignoring input data on non-ghost points */ /* (IN/+=OUT) */ /* lower: output array for accumulation */ /* outm3,outm2,outm1,outp1,outp2,outp3: pointers to input work array to */ /* start of data sets, 3 previous, 2 previous, 1 previous, 1 forward, */ /* 2 forward, 3 forward */ /* area: total size of each set */ /* stride: separation between data sets (stride=&out-&outm1) */ /* n: actual number of data sets being convolved */ /* npad: size of padded region needed for "leakage" of foward filters */ /* stridel: stride on output */ /* fptl,lptl: first,last actual points in output set */ /* fsetl,lsetl: first,last actual sets in output */ /* tr: reverse-time filter coefficients */ /* tf: forward-time filter coefficients */ /* Subroutine */ int convsetspo8full_(double *lower, double *out, double *outm8, double *outm7, double *outm6, double * outm5, double *outm4, double *outm3, double *outm2, double *outm1, double *outp1, double *outp2, double * outp3, double *outp4, double *outp5, double *outp6, double *outp7, double *outp8, int *area, int *stride, int *n, int *npad, int *stridel, int *fptl, int * lptl, int *fsetl, int *lsetl, double *filt); /* Back and forth, linear convolution of sets of points for +/- 3 */ /* filters using padding, ignoring input data on non-ghost points */ /* (IN/+=OUT) */ /* lower: output array for accumulation */ /* outm3,outm2,outm1,outp1,outp2,outp3: pointers to input work array to */ /* start of data sets, 3 previous, 2 previous, 1 previous, 1 forward, */ /* 2 forward, 3 forward */ /* area: total size of each set */ /* stride: separation between data sets (stride=&out-&outm1) */ /* n: actual number of data sets being convolved */ /* npad: size of padded region needed for "leakage" of foward filters */ /* stridel: stride on output */ /* fptl,lptl: first,last actual points in output set */ /* fsetl,lsetl: first,last actual sets in output */ /* tr: reverse-time filter coefficients */ /* tf: forward-time filter coefficients */ /* Subroutine */ int convsetspom3_(double *lower, double *out, double *outm3, double *outm2, double *outm1, double * outp1, double *outp2, double *outp3, int *area, int * stride, int *n, int *npad, int *stridel, int *fptl, int *lptl, int *fsetl, int *lsetl, double *filt); /* lower: output array */ /* outm3,outm2,outm1,outp1,outp2,outp3: pointers to input work array to */ /* start of data sets, 3 previous, 2 previous, 1 previous, 1 forward, */ /* 2 forward, 3 forward */ /* area: total size of each set */ /* stride: separation between data sets (stride=&out-&outm1) */ /* n: actual number of data sets being convolved */ /* npad: size of padded region needed for "leakage" of foward filters */ /* stridel: stride on output */ /* fptl,lptl: first,last actual points in output set */ /* fsetl,lsetl: first,last actual sets in output */ /* tr: reverse-time filter coefficients */ /* tf: forward-time filter coefficients */ /* Subroutine */ int convsetspoadd3_(double *lower, double *addon, double *out, double *outm3, double *outm2, double * outm1, double *outp1, double *outp2, double *outp3, int *area, int *stride, int *n, int *npad, int * stridel, int *fptl, int *lptl, int *fsetl, int *lsetl, double *tr, double *tf); /* Back and forth, linear convolution of sets of points for +/- 3 */ /* filters using padding, ignoring input data on non-ghost points */ /* (IN/+=OUT) */ /* lower: output array for accumulation */ /* outm3,outm2,outm1,outp1,outp2,outp3: pointers to input work array to */ /* start of data sets, 3 previous, 2 previous, 1 previous, 1 forward, */ /* 2 forward, 3 forward */ /* area: total size of each set */ /* stride: separation between data sets (stride=&out-&outm1) */ /* n: actual number of data sets being convolved */ /* npad: size of padded region needed for "leakage" of foward filters */ /* stridel: stride on output */ /* fptl,lptl: first,last actual points in output set */ /* fsetl,lsetl: first,last actual sets in output */ /* tr: reverse-time filter coefficients */ /* tf: forward-time filter coefficients */ /* Subroutine */ int convsetspop8full_(double *lower, double *out, double *outm8, double *outm7, double *outm6, double * outm5, double *outm4, double *outm3, double *outm2, double *outm1, double *outp1, double *outp2, double * outp3, double *outp4, double *outp5, double *outp6, double *outp7, double *outp8, int *area, int *stride, int *n, int *npad, int *stridel, int *fptl, int * lptl, int *fsetl, int *lsetl, double *filt);