Added some scf files

src/ddscf/comp4_ext.c

@@ -0,0 +1,32 @@
+#include <stdio.h>
+#include "bitops_decls.h"
+#include "bitops_funcs.h"
+
+void comp4_extract(int* m, int i, double s, int nb_per_i) {
+
+    int v;          // Value after compression
+
+#if defined(CRAY)
+  int vv, vvv;
+#endif
+
+    int index, nbits;
+    double fast[] = {0.0, 1.0e-13, 1.0e-12, 1.0e-11, 1.0e-10, 1.0e-9,
+               1.0e-8, 1.0e-7, 1.0e-6, 1.0e-5, 1.0e-4, 1.0e-3, 1.0e-2,
+               1.0e-1, 1.0e0, 1.0e1};
+
+    v = 15;
+    index = (i - 1)/(2*nb_per_i) + 1;
+    nbits = 4*(i - (index-1)*(2*nb_per_i) - 1);
+#if defined(CRAY)
+    vvv =  shiftl(v, nbits);
+    vv = shiftr(iand(m(index), vvv), nbits);
+    v = iand(vv,15);
+#else
+    v = iand(ishft(iand(m(index), ishft(v, nbits)), -nbits),15);
+#endif
+
+    s = fast(v);
+    // printf('%d -> %d %d %d %0.4f');
+
+}

src/ddscf/fock_2e_file.c

@@ -0,0 +1,142 @@
+#include "util.h"
+#include "cscfps.h"
+#include "cfock.h"
+#include <bool.h>
+#include <math.h>
+
+void fock_2e_from_file(int geom, int basis, int nfock, int ablklen,
+                 double jfac[nfock], double kfac[nfock], double tol2e, bool oskel,
+                 double dij[nfock*ablklen], double dik[nfock*ablklen], double dli[nfock*ablklen],
+                 double djk[nfock*ablklen], double dlj[nfock*ablklen], double dlk[nfock*ablklen],
+                 double fij[nfock*ablklen], double fik[nfock*ablklen], double fli[nfock*ablklen],
+                 double fjk[nfock*ablklen], double flj[nfock*ablklen], double flk[nfock*ablklen],
+                 double tmp, int vg_dens[nfock], int vg_fock[nfock]) {
+
+    //$Id$
+
+    /*Accumulate the contribution to the fock matrices from
+      integrals store in the integral file.  Simply read thru
+      the file getting a range of indices, fetch the corresponding
+      density matrix blocks and then read the integrals in that
+      block.
+    */
+
+    double den_tol, denmax, dtol2e;
+    int ilo, jlo, klo, llo;
+    int ihi, jhi, khi, lhi;
+    int ijk_prev[3][2];
+    int blklen;
+
+    bool int2e_get_bf_range, int2e_file_read;
+
+    if (oscfps) pstat_on(ps_fock_io);
+
+    den_tol = fmax(tol2e*0.01, 1e-300); // To avoid a hard zero
+
+    ijk_prev[0][0] = -1;
+    ijk_prev[1][0] = -1;
+    ijk_prev[2][0] = -1;
+    ijk_prev[0][1] = -1;
+    ijk_prev[1][1] = -1;
+    ijk_prev[2][1] = -1;
+
+    blklen = nfock*ablklen;
+    dfill(blklen, 0.0e0, fij, 1);
+    dfill(blklen, 0.0e0, fik, 1);
+    dfill(blklen, 0.0e0, fli, 1);
+    dfill(blklen, 0.0e0, fjk, 1);
+    dfill(blklen, 0.0e0, flj, 1);
+    dfill(blklen, 0.0e0, flk, 1);
+
+    // Loop over blocks of integral labels
+
+    while (int2e_get_bf_range(ilo,ihi,jlo,jhi,klo,khi,llo,lhi)) {
+        // Get matrices for this block of labels
+        fock_init_cmul(ihi-ilo+1,jhi-jlo+1,lhi-llo+1);
+        fock_2e_cache_dens_fock(
+              ilo, jlo, klo, llo,
+              ihi, jhi, khi, lhi,
+              ijk_prev,
+              nfock, vg_dens, vg_fock,
+              jfac, kfac,
+              dij, dik, dli, djk, dlj, dlk,
+              fij, fik, fli, fjk, flj, flk,
+              tmp);
+
+        fock_density_screen(nfock,
+              ilo, jlo, klo, llo,
+              ihi, jhi, khi, lhi,
+              ilo, jlo, klo, llo,
+              ihi, jhi, khi, lhi,
+              dij, dik, dli, djk, dlj, dlk, denmax)
+
+        dtol2e = min(dentolmax, den_tol/max(1e-10,denmax), den_tol/max(1e-10,denmax**2))
+
+        call int2e_file_fock_block(nfock, dtol2e,
+                 dij, dik, dli, djk, dlj, dlk,
+                 fij, fik, fli, fjk, flj, flk)
+
+        // Update F blocks
+
+        call fock_upd_blk(nfock, vg_fock,
+              llo, lhi, ilo, ihi, kfac, fli, tmp)
+        call fock_upd_blk(nfock, vg_fock,
+              llo, lhi, jlo, jhi, kfac, flj, tmp)
+        call fock_upd_blk(nfock, vg_fock,
+              llo, lhi, klo, khi, jfac, flk, tmp)
+    }
+
+    if (ijk_prev[0][0]) != -1) {
+        fock_upd_blk(nfock, vg_fock,
+              ijk_prev[0][0]), ijk_prev[0][1]),
+              ijk_prev(2,1), ijk_prev(2,2),
+              jfac, fij, tmp)
+        fock_upd_blk(nfock, vg_fock,
+              ijk_prev(2,1), ijk_prev(2,2),
+              ijk_prev(3,1), ijk_prev(3,2),
+              kfac, fjk, tmp )
+        fock_upd_blk( nfock, vg_fock,
+              ijk_prev(1,1), ijk_prev(1,2),
+              ijk_prev(3,1), ijk_prev(3,2),
+              kfac, fik, tmp )
+     }
+
+    if (oscfps) pstat_off(ps_fock_io);
+
+}
+
+void fock_2e_rep_from_file(int geom, int basis, int nfock, int nbf,
+           double jfac[nfock], double kfac[nfock], double tol2e, bool oskel,
+           double dens[nfock][nbf*nbf], fock[nfock][nbf*nbf]) {
+
+    double den_tol, denmax;
+    int ilo, jlo, klo, llo;
+    int ihi, jhi, khi, lhi, i, j;
+
+    bool int2e_get_bf_range, int2e_file_read;
+    int idamax;
+
+    if (oscfps) pstat_on(ps_fock_io);
+
+    denmax = 0.0;
+    for (i = 0; i < nfock; i++) {
+        j = idamax(nbf*nbf, dens[i][0], nfock);
+        denmax = max(denmax, abs(dens[i][j]);
+    }
+    // return if DM is null (e.g imaginary part of RTTDFT DM at t=0)
+    if (denmax < 1e-12) return;
+    den_tol = min(dentolmax,tol2e/denmax,tol2e/denmax**2) // Threshold to screen integs only
+
+    if (ga_nodeid() == 0 && util_print('fockfile',print_debug)) {
+        printf("fockfile: tols %d %d %d %d", tol2e, dentolmax, denmax, den_tol);
+    }
+
+    fock_init_cmul(nbf,nbf,nbf) // lookup table for f build
+
+    // Loop over blocks of integral labels
+}
+
+
+
+
+}