Starting LRESC integrals section

CMakeLists.txt

@@ -83,7 +83,7 @@ set(cintSrc
  src/autocode/int3c1e.c src/autocode/int3c2e.c src/autocode/intor1.c
  src/autocode/intor2.c src/autocode/intor3.c src/autocode/intor4.c
  src/autocode/deriv3.c src/autocode/int1e_grids1.c
- src/autocode/deriv4.c)
+ src/autocode/deriv4.c src/autocode/lresc.c)
 
 #option(WITH_RANGE_COULOMB "Range separated Coulomb" on)
 if(WITH_RANGE_COULOMB)

scripts/auto_intor.cl

@@ -236,3 +236,8 @@
  '("int1e_grids_ipvip" ( nabla \| grids \| nabla ))
  '("int1e_grids_spvsp" ( sigma dot p \| grids \| sigma dot p ))
 )
+
+
+(gen-cint "lresc.c"
+ '("int1e_iprinvr" ( nabla \| rinv \| r ))
+)

src/autocode/lresc.c

@@ -0,0 +1,96 @@
+/*
+ * Copyright (C) 2013- Qiming Sun <[email protected]>
+ * Description: code generated by gen-code.cl
+ */
+#include <stdlib.h>
+#include <stdio.h>
+#include "cint_bas.h"
+#include "cart2sph.h"
+#include "g1e.h"
+#include "g1e_grids.h"
+#include "g2e.h"
+#include "optimizer.h"
+#include "cint1e.h"
+#include "cint2e.h"
+#include "misc.h"
+#include "c2f.h"
+/* <NABLA i|RINV |R j> */
+void CINTgout1e_int1e_iprinvr(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) {
+FINT nf = envs->nf;
+FINT nrys_roots = envs->nrys_roots;
+FINT ix, iy, iz, n, i;
+double *g0 = g;
+double *g1 = g0 + envs->g_size * 3;
+double *g2 = g1 + envs->g_size * 3;
+double *g3 = g2 + envs->g_size * 3;
+G2E_R_J(g1, g0, envs->i_l+1, envs->j_l+0, 0, 0);
+G2E_D_I(g2, g0, envs->i_l+0, envs->j_l, 0, 0);
+G2E_D_I(g3, g1, envs->i_l+0, envs->j_l, 0, 0);
+double s[9];
+for (n = 0; n < nf; n++) {
+ix = idx[0+n*3];
+iy = idx[1+n*3];
+iz = idx[2+n*3];
+for (i = 0; i < 9; i++) { s[i] = 0; }
+for (i = 0; i < nrys_roots; i++) {
+s[0] += g3[ix+i] * g0[iy+i] * g0[iz+i];
+s[1] += g2[ix+i] * g1[iy+i] * g0[iz+i];
+s[2] += g2[ix+i] * g0[iy+i] * g1[iz+i];
+s[3] += g1[ix+i] * g2[iy+i] * g0[iz+i];
+s[4] += g0[ix+i] * g3[iy+i] * g0[iz+i];
+s[5] += g0[ix+i] * g2[iy+i] * g1[iz+i];
+s[6] += g1[ix+i] * g0[iy+i] * g2[iz+i];
+s[7] += g0[ix+i] * g1[iy+i] * g2[iz+i];
+s[8] += g0[ix+i] * g0[iy+i] * g3[iz+i];
+}
+if (gout_empty) {
+gout[n*9+0] = + s[0];
+gout[n*9+1] = + s[1];
+gout[n*9+2] = + s[2];
+gout[n*9+3] = + s[3];
+gout[n*9+4] = + s[4];
+gout[n*9+5] = + s[5];
+gout[n*9+6] = + s[6];
+gout[n*9+7] = + s[7];
+gout[n*9+8] = + s[8];
+} else {
+gout[n*9+0] += + s[0];
+gout[n*9+1] += + s[1];
+gout[n*9+2] += + s[2];
+gout[n*9+3] += + s[3];
+gout[n*9+4] += + s[4];
+gout[n*9+5] += + s[5];
+gout[n*9+6] += + s[6];
+gout[n*9+7] += + s[7];
+gout[n*9+8] += + s[8];
+}}}
+void int1e_iprinvr_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) {
+FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 9};
+CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env);
+}
+CACHE_SIZE_T int1e_iprinvr_cart(double *out, FINT *dims, FINT *shls,
+FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) {
+FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 9};
+CINTEnvVars envs;
+CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
+envs.f_gout = &CINTgout1e_int1e_iprinvr;
+return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1);
+} // int1e_iprinvr_cart
+CACHE_SIZE_T int1e_iprinvr_sph(double *out, FINT *dims, FINT *shls,
+FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) {
+FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 9};
+CINTEnvVars envs;
+CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
+envs.f_gout = &CINTgout1e_int1e_iprinvr;
+return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1);
+} // int1e_iprinvr_sph
+CACHE_SIZE_T int1e_iprinvr_spinor(double complex *out, FINT *dims, FINT *shls,
+FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) {
+FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 9};
+CINTEnvVars envs;
+CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
+envs.f_gout = &CINTgout1e_int1e_iprinvr;
+return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1);
+} // int1e_iprinvr_spinor
+ALL_CINT1E(int1e_iprinvr)
+ALL_CINT1E_FORTRAN_(int1e_iprinvr)