示例#1
0
文件: time_rev.c 项目: chrinide/pyscf
void CVHFtimerev_adbak_iT(double complex *block, double complex *mat, int *tao,
                          int istart, int iend, int jstart, int jend, int nao)
{
        const int di = iend - istart;
        //const int dj = jend - jstart;
        int i, j, i0, j0, i1, j1;
        double complex *pblock, *pmat, *pmat1;

        if (tao[istart] < 0) {
BeginTimeRevLoop(i, j);
                pblock = block + (i1-istart-1)+(j0-jstart)*di;
                pmat = mat + i0*nao + j0;
                pmat1 = pmat + nao;
                for (i = 0; i < i1-i0; i+=2) {
                for (j = 0; j < j1-j0; j++) {
                        pmat [i*nao+j] -= pblock[j*di-i  ];
                        pmat1[i*nao+j] += pblock[j*di-i-1];
                } }
EndTimeRevLoop(i, j);
        } else {
BeginTimeRevLoop(i, j);
                pblock = block + (i1-istart-1)+(j0-jstart)*di;
                pmat = mat + i0*nao + j0;
                pmat1 = pmat + nao;
                for (i = 0; i < i1-i0; i+=2) {
                for (j = 0; j < j1-j0; j++) {
                        pmat [i*nao+j] += pblock[j*di-i  ];
                        pmat1[i*nao+j] -= pblock[j*di-i-1];
                } }
EndTimeRevLoop(i, j);
        }
}
示例#2
0
文件: time_rev.c 项目: chrinide/pyscf
void CVHFtimerev_adbak_jT(double complex *block, double complex *mat, int *tao,
                          int istart, int iend, int jstart, int jend, int nao)
{
        const int di = iend - istart;
        //const int dj = jend - jstart;
        int i, j, i0, j0, i1, j1;
        double complex *pblock, *pblock1, *pmat;

        if (tao[jstart] < 0) {
BeginTimeRevLoop(i, j);
                pblock = block + (i0-istart)+(j1-jstart-1)*di;
                pblock1 = pblock - di;
                pmat = mat + i0*nao + j0;
                for (i = 0; i < i1-i0; i++) {
                for (j = 0; j < j1-j0; j+=2) {
                        pmat[i*nao+j  ] -= pblock [i-j*di];
                        pmat[i*nao+j+1] += pblock1[i-j*di];
                } }
EndTimeRevLoop(i, j);
        } else {
BeginTimeRevLoop(i, j);
                pblock = block + (i0-istart)+(j1-jstart-1)*di;
                pblock1 = pblock - di;
                pmat = mat + i0*nao + j0;
                for (i = 0; i < i1-i0; i++) {
                for (j = 0; j < j1-j0; j+=2) {
                        pmat[i*nao+j  ] += pblock [i-j*di];
                        pmat[i*nao+j+1] -= pblock1[i-j*di];
                } }
EndTimeRevLoop(i, j);
        }
}
示例#3
0
文件: time_rev.c 项目: chrinide/pyscf
void CVHFtimerev_jT(double complex *block, double complex *mat, int *tao,
                    int istart, int iend, int jstart, int jend, int nao)
{
        const int di = iend - istart;
        //const int dj = jend - jstart;
        int i, j, i0, j0, i1, j1;
        double complex *pblock, *pblock1, *pmat;

        if (tao[jstart] < 0) {
BeginTimeRevLoop(i, j);
                pblock = block + (i0-istart)+(j0-jstart)*di;
                pblock1 = pblock + di;
                pmat = mat + i0*nao+(j1-1);
                for (i = 0; i < i1-i0; i++) {
                for (j = 0; j < j1-j0; j+=2) {
                        pblock [j*di+i] = pmat[i*nao-j  ];
                        pblock1[j*di+i] =-pmat[i*nao-j-1];
                } }
EndTimeRevLoop(i, j);
        } else {
BeginTimeRevLoop(i, j);
                pblock = block + (i0-istart)+(j0-jstart)*di;
                pblock1 = pblock + di;
                pmat = mat + i0*nao+(j1-1);
                for (i = 0; i < i1-i0; i++) {
                for (j = 0; j < j1-j0; j+=2) {
                        pblock [j*di+i] =-pmat[i*nao-j  ];
                        pblock1[j*di+i] = pmat[i*nao-j-1];
                } }
EndTimeRevLoop(i, j);
        }
}
示例#4
0
文件: time_rev.c 项目: chrinide/pyscf
void CVHFtimerev_iT(double complex *block, double complex *mat, int *tao,
                    int istart, int iend, int jstart, int jend, int nao)
{
        const int di = iend - istart;
        //const int dj = jend - jstart;
        int i, j, i0, j0, i1, j1;
        double complex *pblock, *pmat, *pmat1;

        if (tao[istart] < 0) {
BeginTimeRevLoop(i, j);
                pblock = block + (i0-istart)+(j0-jstart)*di;
                pmat = mat + (i1-1)*nao+j0;
                pmat1 = pmat - nao;
                for (i = 0; i < i1-i0; i+=2) {
                for (j = 0; j < j1-j0; j++) {
                        pblock[j*di+i  ] = pmat [-i*nao+j];
                        pblock[j*di+i+1] =-pmat1[-i*nao+j];
                } }
EndTimeRevLoop(i, j);
        } else {
BeginTimeRevLoop(i, j);
                pblock = block + (i0-istart)+(j0-jstart)*di;
                pmat = mat + (i1-1)*nao+j0;
                pmat1 = pmat - nao;
                for (i = 0; i < i1-i0; i+=2) {
                for (j = 0; j < j1-j0; j++) {
                        pblock[j*di+i  ] =-pmat [-i*nao+j];
                        pblock[j*di+i+1] = pmat1[-i*nao+j];
                } }
EndTimeRevLoop(i, j);
        }
}
示例#5
0
static void atimerev_mat(double complex *mat, int *tao, int *ao_loc, int nbas)
{
        int nao = ao_loc[nbas];
        int ish, jsh, istart, iend, jstart, jend;
        int i, j, i0, j0, i1, j1;
        double complex *pmat, *pmat1, *pbuf, *pbuf1;

        for (ish = 0; ish < nbas; ish++) {
        for (jsh = 0; jsh < ish; jsh++) {
                istart = ao_loc[ish  ];
                iend   = ao_loc[ish+1];
                jstart = ao_loc[jsh  ];
                jend   = ao_loc[jsh+1];
                if ((tao[jstart]<0) == (tao[istart]<0)) {
BeginTimeRevLoop(i, j);
                        pbuf  = mat + j0 * nao + i0;
                        pbuf1 = pbuf + nao;
                        pmat  = mat + (i1-1)*nao + (j1-1);
                        pmat1 = pmat - nao;
                        for (j = 0; j < j1-j0; j+=2) {
                        for (i = 0; i < i1-i0; i+=2) {
                                pbuf [j*nao+i  ] =-pmat [-i*nao-j  ];
                                pbuf1[j*nao+i  ] = pmat [-i*nao-j-1];
                                pbuf [j*nao+i+1] = pmat1[-i*nao-j  ];
                                pbuf1[j*nao+i+1] =-pmat1[-i*nao-j-1];
                        } }
EndTimeRevLoop(i, j);
                } else {
BeginTimeRevLoop(i, j);
                        pbuf  = mat + j0 * nao + i0;
                        pbuf1 = pbuf + nao;
                        pmat  = mat + (i1-1)*nao + (j1-1);
                        pmat1 = pmat - nao;
                        for (j = 0; j < j1-j0; j+=2) {
                        for (i = 0; i < i1-i0; i+=2) {
                                pbuf [j*nao+i  ] = pmat [-i*nao-j  ];
                                pbuf1[j*nao+i  ] =-pmat [-i*nao-j-1];
                                pbuf [j*nao+i+1] =-pmat1[-i*nao-j  ];
                                pbuf1[j*nao+i+1] = pmat1[-i*nao-j-1];
                        } }
EndTimeRevLoop(i, j);
                }
        } }
}
示例#6
0
文件: time_rev.c 项目: chrinide/pyscf
/*
 * mat_{i,j} -= mat_{Tj,Ti}
 */
void CVHFtimerev_ijminus(double complex *block, double complex *mat, int *tao,
                         int istart, int iend, int jstart, int jend, int nao)
{
        const int dj = jend - jstart;
        int i, j, i0, j0, i1, j1;
        double complex *mat0, *mat1;
        double complex *pblock, *pmat;
        double complex *pblock1, *pmat1;

        if ((tao[jstart]<0) == (tao[istart]<0)) {
BeginTimeRevLoop(i, j);
                pblock = block + (i0-istart)*dj + (j0-jstart);
                pblock1 = pblock + dj;
                mat0 = mat + i0*nao+j0;
                mat1 = mat0 + nao;
                pmat = mat + (j1-1)*nao + (i1-1);
                pmat1 = pmat - nao;
                for (i = 0; i < i1-i0; i+=2) {
                for (j = 0; j < j1-j0; j+=2) {
                        pblock [i*dj+j  ] = mat0[i*nao+j  ] - pmat [-j*nao-i  ];
                        pblock [i*dj+j+1] = mat0[i*nao+j+1] + pmat1[-j*nao-i  ];
                        pblock1[i*dj+j  ] = mat1[i*nao+j  ] + pmat [-j*nao-i-1];
                        pblock1[i*dj+j+1] = mat1[i*nao+j+1] - pmat1[-j*nao-i-1];
                } }
EndTimeRevLoop(i, j);
        } else {
BeginTimeRevLoop(i, j);
                pblock = block + (i0-istart)*dj + (j0-jstart);
                pblock1 = pblock + dj;
                mat0 = mat + i0*nao+j0;
                mat1 = mat0 + nao;
                pmat = mat + (j1-1)*nao + (i1-1);
                pmat1 = pmat - nao;
                for (i = 0; i < i1-i0; i+=2) {
                for (j = 0; j < j1-j0; j+=2) {
                        pblock [i*dj+j  ] = mat0[i*nao+j  ] + pmat [-j*nao-i  ];
                        pblock [i*dj+j+1] = mat0[i*nao+j+1] - pmat1[-j*nao-i  ];
                        pblock1[i*dj+j  ] = mat1[i*nao+j  ] - pmat [-j*nao-i-1];
                        pblock1[i*dj+j+1] = mat1[i*nao+j+1] + pmat1[-j*nao-i-1];
                } }
EndTimeRevLoop(i, j);
        }
}
示例#7
0
文件: time_rev.c 项目: chrinide/pyscf
/*
 * time reverse mat_{i,j} to block_{Tj,Ti}
 *      mat[istart:iend,jstart:jend] -> block[:dj,:di]
 */
static void timerev_block_o1(double complex *block, double complex *mat, int *tao,
                             int istart, int iend, int jstart, int jend, int nao)
{
        //const int di = iend - istart;
        const int dj = jend - jstart;
        int i, j, i0, j0, i1, j1;
        double complex *pblock, *pmat;
        double complex *pblock1, *pmat1;

        if ((tao[jstart]<0) == (tao[istart]<0)) {
BeginTimeRevLoop(i, j);
                pblock = block + (i0-istart)*dj + (j0-jstart);
                pblock1 = pblock + dj;
                pmat = mat + (i1-1)*nao + (j1-1);
                pmat1 = pmat - nao;
                for (i = 0; i < i1-i0; i+=2) {
                for (j = 0; j < j1-j0; j+=2) {
                        pblock [i*dj+j  ] = pmat [-i*nao-j  ];
                        pblock [i*dj+j+1] =-pmat [-i*nao-j-1];
                        pblock1[i*dj+j  ] =-pmat1[-i*nao-j  ];
                        pblock1[i*dj+j+1] = pmat1[-i*nao-j-1];
                } }
EndTimeRevLoop(i, j);
        } else {
BeginTimeRevLoop(i, j);
                pblock = block + (i0-istart)*dj + (j0-jstart);
                pblock1 = pblock + dj;
                pmat = mat + (i1-1)*nao + (j1-1);
                pmat1 = pmat - nao;
                for (i = 0; i < i1-i0; i+=2) {
                for (j = 0; j < j1-j0; j+=2) {
                        pblock [i*dj+j  ] =-pmat [-i*nao-j  ];
                        pblock [i*dj+j+1] = pmat [-i*nao-j-1];
                        pblock1[i*dj+j  ] = pmat1[-i*nao-j  ];
                        pblock1[i*dj+j+1] =-pmat1[-i*nao-j-1];
                } }
EndTimeRevLoop(i, j);
        }
}
示例#8
0
文件: time_rev.c 项目: chrinide/pyscf
void CVHFtimerev_adbak_block(double complex *block, double complex *mat, int *tao,
                             int istart, int iend, int jstart, int jend, int nao)
{
        //const int di = iend - istart;
        const int dj = jend - jstart;
        int i, j, i0, j0, i1, j1;
        double complex *pblock, *pmat;
        double complex *pblock1, *pmat1;

        if ((tao[jstart]<0) == (tao[istart]<0)) {
BeginTimeRevLoop(i, j);
                pblock = block + (i1-istart-1)*dj + (j1-jstart-1);
                pblock1 = pblock - dj;
                pmat = mat + i0*nao + j0;
                pmat1 = pmat + nao;
                for (i = 0; i < i1-i0; i+=2) {
                for (j = 0; j < j1-j0; j+=2) {
                        pmat [i*nao+j  ] += pblock [-i*dj-j  ];
                        pmat [i*nao+j+1] -= pblock [-i*dj-j-1];
                        pmat1[i*nao+j  ] -= pblock1[-i*dj-j  ];
                        pmat1[i*nao+j+1] += pblock1[-i*dj-j-1];
                } }
EndTimeRevLoop(i, j);
        } else {
BeginTimeRevLoop(i, j);
                pblock = block + (i1-istart-1)*dj + (j1-jstart-1);
                pblock1 = pblock - dj;
                pmat = mat + i0*nao + j0;
                pmat1 = pmat + nao;
                for (i = 0; i < i1-i0; i+=2) {
                for (j = 0; j < j1-j0; j+=2) {
                        pmat [i*nao+j  ] -= pblock [-i*dj-j  ];
                        pmat [i*nao+j+1] += pblock [-i*dj-j-1];
                        pmat1[i*nao+j  ] += pblock1[-i*dj-j  ];
                        pmat1[i*nao+j+1] -= pblock1[-i*dj-j-1];
                } }
EndTimeRevLoop(i, j);
        }
}