From 1a8e669fec5209f45956cab3887b2e4565d36e02 Mon Sep 17 00:00:00 2001 From: Qiming Sun Date: Fri, 23 Nov 2018 00:59:19 -0800 Subject: [PATCH] F12 derivative integrals --- CMakeLists.txt | 2 +- ChangeLog | 4 ++- README.md | 4 +-- scripts/gen-code.cl | 10 +++---- src/autocode/breit1.c | 32 ++++++++++---------- src/autocode/dkb.c | 40 ++++++++++++------------- src/autocode/gaunt1.c | 28 ++++++++--------- src/autocode/grad1.c | 22 +++++++------- src/autocode/grad2.c | 32 ++++++++++---------- src/autocode/hess.c | 44 +++++++++++++-------------- src/autocode/intor1.c | 70 +++++++++++++++++++++---------------------- src/autocode/intor2.c | 36 +++++++++++----------- src/autocode/intor3.c | 46 ++++++++++++++-------------- src/autocode/intor4.c | 60 ++++++++++++++++++------------------- src/cint2e_f12.c | 42 ++++++++++++++++++++++++++ src/g1e.h | 1 + 16 files changed, 259 insertions(+), 214 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 2d9f2f1..89641b9 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -1,6 +1,6 @@ cmake_minimum_required (VERSION 2.6) project (qcint C) -set(qcint_VERSION "3.0.13") +set(qcint_VERSION "3.0.14") if ("${CMAKE_BUILD_TYPE}" STREQUAL "") set(CMAKE_BUILD_TYPE RELWITHDEBINFO) diff --git a/ChangeLog b/ChangeLog index 9475b18..cf6b962 100644 --- a/ChangeLog +++ b/ChangeLog @@ -1,4 +1,6 @@ -Version 3.0.14 (2018-?-?): +Version 3.0.14 (2018-11-22): + * F12 derivative integrals + * New 2c2e integral ( nabla nabla i | j ) * Bugfix for int3c1e_rinv type integrals Version 3.0.13 (2018-06-11): * New integral < | r r r r | > diff --git a/README.md b/README.md index c071a90..df50e22 100644 --- a/README.md +++ b/README.md @@ -3,9 +3,9 @@ qcint (quick libcint) An optimized libcint branch for X86 platform -version 3.0.13 +version 3.0.14 -2018-06-11 +2018-11-22 What is qcint diff --git a/scripts/gen-code.cl b/scripts/gen-code.cl index 58dcea3..5232297 100644 --- a/scripts/gen-code.cl +++ b/scripts/gen-code.cl @@ -408,7 +408,7 @@ (op-len (length op-rev)) (tot-bits (+ i-len j-len op-len)) (goutinc (length flat-script))) - (format fout "static void CINTgout1e_~a" intname) + (format fout "void CINTgout1e_~a" intname) (format fout "(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; @@ -453,7 +453,7 @@ iz = idx[2+n*3];~%") (op-len (length op-rev)) (tot-bits (+ i-len j-len op-len)) (goutinc (length flat-script))) - (format fout "static void CINTgout1e_~a" intname) + (format fout "void CINTgout1e_~a" intname) (format fout "(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -509,7 +509,7 @@ CINTsort_gout(gout, gout1, nfc, SIMDD); (op-len (length op-rev)) (tot-bits (+ i-len j-len op-len)) (goutinc (length flat-script))) - (format fout "static void CINTgout1e_~a" intname) + (format fout "void CINTgout1e_~a" intname) (format fout "(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); int nf = envs->nf; @@ -791,7 +791,7 @@ for (i = 0; i < nrys_roots; i++) {~%" (expt 3 tot-bits)) (l-len (length l-rev)) (tot-bits (+ i-len j-len op-len k-len l-len)) (goutinc (length flat-script))) - (format fout "static void CINTgout2e_~a(double *RESTRICT gout, + (format fout "void CINTgout2e_~a(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) {~%" intname) (format fout "int nf = envs->nf; int nfc = nf * ~a;~%" goutinc) @@ -863,7 +863,7 @@ for (ix = 0; ix < envs->g_size * 3 * SIMDD; ix++) {g~a[ix] += g~a[ix];}~%")) (l-len (length l-rev)) (tot-bits (+ i-len j-len op-len k-len l-len)) (goutinc (length flat-script))) - (format fout "static void CINTgout2e_~a_simd1(double *RESTRICT gout, + (format fout "void CINTgout2e_~a_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) {~%" intname) (format fout "int nf = envs->nf; int nrys_roots = envs->nrys_roots; diff --git a/src/autocode/breit1.c b/src/autocode/breit1.c index d1a7e25..8b8d481 100644 --- a/src/autocode/breit1.c +++ b/src/autocode/breit1.c @@ -34,7 +34,7 @@ #include "c2f.h" /* : i,j \in electron 1; k,l \in electron 2 * = (i R0 SIGMA DOT P j|BREIT-R1 |k SIGMA DOT P l) */ -static void CINTgout2e_int2e_gauge_r1_ssp1ssp2(double *RESTRICT gout, +void CINTgout2e_int2e_gauge_r1_ssp1ssp2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 16; @@ -184,7 +184,7 @@ r1 = + rs[54] - rs[6] + rs[64] - rs[16] + rs[74] - rs[26]; GOUT_SCATTER(gout, n* r1 = + rs[3] - rs[27] + rs[13] - rs[37] + rs[23] - rs[47]; GOUT_SCATTER(gout, n*16+14, r1); r1 = + rs[0] + rs[30] + rs[60] + rs[10] + rs[40] + rs[70] + rs[20] + rs[50] + rs[80]; GOUT_SCATTER(gout, n*16+15, r1); }} -static void CINTgout2e_int2e_gauge_r1_ssp1ssp2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_gauge_r1_ssp1ssp2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -368,7 +368,7 @@ ALL_CINT(int2e_gauge_r1_ssp1ssp2) //ALL_CINT_FORTRAN_(cint2e_gauge_r1_ssp1ssp2) /* : i,j \in electron 1; k,l \in electron 2 * = (i R0 SIGMA DOT P j|BREIT-R1 |SIGMA DOT P k l) */ -static void CINTgout2e_int2e_gauge_r1_ssp1sps2(double *RESTRICT gout, +void CINTgout2e_int2e_gauge_r1_ssp1sps2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 16; @@ -518,7 +518,7 @@ r1 = - rs[54] + rs[6] - rs[64] + rs[16] - rs[74] + rs[26]; GOUT_SCATTER(gout, n* r1 = - rs[3] + rs[27] - rs[13] + rs[37] - rs[23] + rs[47]; GOUT_SCATTER(gout, n*16+14, r1); r1 = - rs[0] - rs[30] - rs[60] - rs[10] - rs[40] - rs[70] - rs[20] - rs[50] - rs[80]; GOUT_SCATTER(gout, n*16+15, r1); }} -static void CINTgout2e_int2e_gauge_r1_ssp1sps2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_gauge_r1_ssp1sps2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -702,7 +702,7 @@ ALL_CINT(int2e_gauge_r1_ssp1sps2) //ALL_CINT_FORTRAN_(cint2e_gauge_r1_ssp1sps2) /* : i,j \in electron 1; k,l \in electron 2 * = (SIGMA DOT P i R0 j|BREIT-R1 |k SIGMA DOT P l) */ -static void CINTgout2e_int2e_gauge_r1_sps1ssp2(double *RESTRICT gout, +void CINTgout2e_int2e_gauge_r1_sps1ssp2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 16; @@ -852,7 +852,7 @@ r1 = - rs[54] + rs[18] - rs[58] + rs[22] - rs[62] + rs[26]; GOUT_SCATTER(gout, n r1 = - rs[9] + rs[27] - rs[13] + rs[31] - rs[17] + rs[35]; GOUT_SCATTER(gout, n*16+14, r1); r1 = - rs[0] - rs[36] - rs[72] - rs[4] - rs[40] - rs[76] - rs[8] - rs[44] - rs[80]; GOUT_SCATTER(gout, n*16+15, r1); }} -static void CINTgout2e_int2e_gauge_r1_sps1ssp2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_gauge_r1_sps1ssp2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -1036,7 +1036,7 @@ ALL_CINT(int2e_gauge_r1_sps1ssp2) //ALL_CINT_FORTRAN_(cint2e_gauge_r1_sps1ssp2) /* : i,j \in electron 1; k,l \in electron 2 * = (SIGMA DOT P i R0 j|BREIT-R1 |SIGMA DOT P k l) */ -static void CINTgout2e_int2e_gauge_r1_sps1sps2(double *RESTRICT gout, +void CINTgout2e_int2e_gauge_r1_sps1sps2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 16; @@ -1186,7 +1186,7 @@ r1 = + rs[54] - rs[18] + rs[58] - rs[22] + rs[62] - rs[26]; GOUT_SCATTER(gout, n r1 = + rs[9] - rs[27] + rs[13] - rs[31] + rs[17] - rs[35]; GOUT_SCATTER(gout, n*16+14, r1); r1 = + rs[0] + rs[36] + rs[72] + rs[4] + rs[40] + rs[76] + rs[8] + rs[44] + rs[80]; GOUT_SCATTER(gout, n*16+15, r1); }} -static void CINTgout2e_int2e_gauge_r1_sps1sps2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_gauge_r1_sps1sps2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -1370,7 +1370,7 @@ ALL_CINT(int2e_gauge_r1_sps1sps2) //ALL_CINT_FORTRAN_(cint2e_gauge_r1_sps1sps2) /* : i,j \in electron 1; k,l \in electron 2 * = (i SIGMA DOT P j|BREIT-R2 |k R0 SIGMA DOT P l) */ -static void CINTgout2e_int2e_gauge_r2_ssp1ssp2(double *RESTRICT gout, +void CINTgout2e_int2e_gauge_r2_ssp1ssp2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 16; @@ -1524,7 +1524,7 @@ r1 = + rs[54] - rs[18] + rs[58] - rs[22] + rs[62] - rs[26]; GOUT_SCATTER(gout, n r1 = + rs[9] - rs[27] + rs[13] - rs[31] + rs[17] - rs[35]; GOUT_SCATTER(gout, n*16+14, r1); r1 = + rs[0] + rs[36] + rs[72] + rs[4] + rs[40] + rs[76] + rs[8] + rs[44] + rs[80]; GOUT_SCATTER(gout, n*16+15, r1); }} -static void CINTgout2e_int2e_gauge_r2_ssp1ssp2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_gauge_r2_ssp1ssp2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -1712,7 +1712,7 @@ ALL_CINT(int2e_gauge_r2_ssp1ssp2) //ALL_CINT_FORTRAN_(cint2e_gauge_r2_ssp1ssp2) /* : i,j \in electron 1; k,l \in electron 2 * = (i SIGMA DOT P j|BREIT-R2 |SIGMA DOT P k R0 l) */ -static void CINTgout2e_int2e_gauge_r2_ssp1sps2(double *RESTRICT gout, +void CINTgout2e_int2e_gauge_r2_ssp1sps2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 16; @@ -1866,7 +1866,7 @@ r1 = - rs[54] + rs[18] - rs[58] + rs[22] - rs[62] + rs[26]; GOUT_SCATTER(gout, n r1 = - rs[9] + rs[27] - rs[13] + rs[31] - rs[17] + rs[35]; GOUT_SCATTER(gout, n*16+14, r1); r1 = - rs[0] - rs[36] - rs[72] - rs[4] - rs[40] - rs[76] - rs[8] - rs[44] - rs[80]; GOUT_SCATTER(gout, n*16+15, r1); }} -static void CINTgout2e_int2e_gauge_r2_ssp1sps2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_gauge_r2_ssp1sps2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -2054,7 +2054,7 @@ ALL_CINT(int2e_gauge_r2_ssp1sps2) //ALL_CINT_FORTRAN_(cint2e_gauge_r2_ssp1sps2) /* : i,j \in electron 1; k,l \in electron 2 * = (SIGMA DOT P i j|BREIT-R2 |k R0 SIGMA DOT P l) */ -static void CINTgout2e_int2e_gauge_r2_sps1ssp2(double *RESTRICT gout, +void CINTgout2e_int2e_gauge_r2_sps1ssp2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 16; @@ -2208,7 +2208,7 @@ r1 = - rs[54] + rs[18] - rs[58] + rs[22] - rs[62] + rs[26]; GOUT_SCATTER(gout, n r1 = - rs[9] + rs[27] - rs[13] + rs[31] - rs[17] + rs[35]; GOUT_SCATTER(gout, n*16+14, r1); r1 = - rs[0] - rs[36] - rs[72] - rs[4] - rs[40] - rs[76] - rs[8] - rs[44] - rs[80]; GOUT_SCATTER(gout, n*16+15, r1); }} -static void CINTgout2e_int2e_gauge_r2_sps1ssp2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_gauge_r2_sps1ssp2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -2396,7 +2396,7 @@ ALL_CINT(int2e_gauge_r2_sps1ssp2) //ALL_CINT_FORTRAN_(cint2e_gauge_r2_sps1ssp2) /* : i,j \in electron 1; k,l \in electron 2 * = (SIGMA DOT P i j|BREIT-R2 |SIGMA DOT P k R0 l) */ -static void CINTgout2e_int2e_gauge_r2_sps1sps2(double *RESTRICT gout, +void CINTgout2e_int2e_gauge_r2_sps1sps2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 16; @@ -2550,7 +2550,7 @@ r1 = + rs[54] - rs[18] + rs[58] - rs[22] + rs[62] - rs[26]; GOUT_SCATTER(gout, n r1 = + rs[9] - rs[27] + rs[13] - rs[31] + rs[17] - rs[35]; GOUT_SCATTER(gout, n*16+14, r1); r1 = + rs[0] + rs[36] + rs[72] + rs[4] + rs[40] + rs[76] + rs[8] + rs[44] + rs[80]; GOUT_SCATTER(gout, n*16+15, r1); }} -static void CINTgout2e_int2e_gauge_r2_sps1sps2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_gauge_r2_sps1sps2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; diff --git a/src/autocode/dkb.c b/src/autocode/dkb.c index 4148c16..f33e8d0 100644 --- a/src/autocode/dkb.c +++ b/src/autocode/dkb.c @@ -33,7 +33,7 @@ #include "misc.h" #include "c2f.h" /* */ -static void CINTgout1e_int1e_spspsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_spspsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 4; @@ -123,7 +123,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); ALL_CINT1E(int1e_spspsp) //ALL_CINT1E_FORTRAN_(cint1e_spspsp) /* */ -static void CINTgout1e_int1e_spnuc(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_spnuc(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; int nfc = nf * 4; @@ -186,7 +186,7 @@ ALL_CINT1E(int1e_spnuc) //ALL_CINT1E_FORTRAN_(cint1e_spnuc) /* : i,j \in electron 1; k,l \in electron 2 * = (SIGMA DOT P i j|R12 |k l) */ -static void CINTgout2e_int2e_spv1(double *RESTRICT gout, +void CINTgout2e_int2e_spv1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 4; @@ -253,7 +253,7 @@ r1 = + rs[1]; GOUT_SCATTER(gout, n*4+1, r1); r1 = + rs[2]; GOUT_SCATTER(gout, n*4+2, r1); GOUT_SCATTER(gout, n*4+3, MM_SET1(0.)); }} -static void CINTgout2e_int2e_spv1_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_spv1_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -334,7 +334,7 @@ ALL_CINT(int2e_spv1) //ALL_CINT_FORTRAN_(cint2e_spv1) /* : i,j \in electron 1; k,l \in electron 2 * = (i SIGMA DOT P j|R12 |k l) */ -static void CINTgout2e_int2e_vsp1(double *RESTRICT gout, +void CINTgout2e_int2e_vsp1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 4; @@ -401,7 +401,7 @@ r1 = - rs[1]; GOUT_SCATTER(gout, n*4+1, r1); r1 = - rs[2]; GOUT_SCATTER(gout, n*4+2, r1); GOUT_SCATTER(gout, n*4+3, MM_SET1(0.)); }} -static void CINTgout2e_int2e_vsp1_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_vsp1_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -482,7 +482,7 @@ ALL_CINT(int2e_vsp1) //ALL_CINT_FORTRAN_(cint2e_vsp1) /* : i,j \in electron 1; k,l \in electron 2 * = (i j|R12 |SIGMA DOT P k SIGMA DOT P l) */ -static void CINTgout2e_int2e_spsp2(double *RESTRICT gout, +void CINTgout2e_int2e_spsp2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 4; @@ -619,7 +619,7 @@ r1 = + rs[6] - rs[2]; GOUT_SCATTER(gout, n*4+1, r1); r1 = + rs[1] - rs[3]; GOUT_SCATTER(gout, n*4+2, r1); r1 = + rs[0] + rs[4] + rs[8]; GOUT_SCATTER(gout, n*4+3, r1); }} -static void CINTgout2e_int2e_spsp2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_spsp2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -688,7 +688,7 @@ ALL_CINT(int2e_spsp2) //ALL_CINT_FORTRAN_(cint2e_spsp2) /* : i,j \in electron 1; k,l \in electron 2 * = (SIGMA DOT P i j|R12 |SIGMA DOT P k l) */ -static void CINTgout2e_int2e_spv1spv2(double *RESTRICT gout, +void CINTgout2e_int2e_spv1spv2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 16; @@ -837,7 +837,7 @@ GOUT_SCATTER(gout, n*16+13, MM_SET1(0.)); GOUT_SCATTER(gout, n*16+14, MM_SET1(0.)); GOUT_SCATTER(gout, n*16+15, MM_SET1(0.)); }} -static void CINTgout2e_int2e_spv1spv2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_spv1spv2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -918,7 +918,7 @@ ALL_CINT(int2e_spv1spv2) //ALL_CINT_FORTRAN_(cint2e_spv1spv2) /* : i,j \in electron 1; k,l \in electron 2 * = (i SIGMA DOT P j|R12 |SIGMA DOT P k l) */ -static void CINTgout2e_int2e_vsp1spv2(double *RESTRICT gout, +void CINTgout2e_int2e_vsp1spv2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 16; @@ -1067,7 +1067,7 @@ GOUT_SCATTER(gout, n*16+13, MM_SET1(0.)); GOUT_SCATTER(gout, n*16+14, MM_SET1(0.)); GOUT_SCATTER(gout, n*16+15, MM_SET1(0.)); }} -static void CINTgout2e_int2e_vsp1spv2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_vsp1spv2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -1148,7 +1148,7 @@ ALL_CINT(int2e_vsp1spv2) //ALL_CINT_FORTRAN_(cint2e_vsp1spv2) /* : i,j \in electron 1; k,l \in electron 2 * = (SIGMA DOT P i j|R12 |k SIGMA DOT P l) */ -static void CINTgout2e_int2e_spv1vsp2(double *RESTRICT gout, +void CINTgout2e_int2e_spv1vsp2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 16; @@ -1297,7 +1297,7 @@ GOUT_SCATTER(gout, n*16+13, MM_SET1(0.)); GOUT_SCATTER(gout, n*16+14, MM_SET1(0.)); GOUT_SCATTER(gout, n*16+15, MM_SET1(0.)); }} -static void CINTgout2e_int2e_spv1vsp2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_spv1vsp2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -1378,7 +1378,7 @@ ALL_CINT(int2e_spv1vsp2) //ALL_CINT_FORTRAN_(cint2e_spv1vsp2) /* : i,j \in electron 1; k,l \in electron 2 * = (i SIGMA DOT P j|R12 |k SIGMA DOT P l) */ -static void CINTgout2e_int2e_vsp1vsp2(double *RESTRICT gout, +void CINTgout2e_int2e_vsp1vsp2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 16; @@ -1527,7 +1527,7 @@ GOUT_SCATTER(gout, n*16+13, MM_SET1(0.)); GOUT_SCATTER(gout, n*16+14, MM_SET1(0.)); GOUT_SCATTER(gout, n*16+15, MM_SET1(0.)); }} -static void CINTgout2e_int2e_vsp1vsp2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_vsp1vsp2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -1608,7 +1608,7 @@ ALL_CINT(int2e_vsp1vsp2) //ALL_CINT_FORTRAN_(cint2e_vsp1vsp2) /* : i,j \in electron 1; k,l \in electron 2 * = (SIGMA DOT P i j|R12 |SIGMA DOT P k SIGMA DOT P l) */ -static void CINTgout2e_int2e_spv1spsp2(double *RESTRICT gout, +void CINTgout2e_int2e_spv1spsp2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 16; @@ -1683,7 +1683,7 @@ r1 = + rs[9] + rs[13] + rs[17]; GOUT_SCATTER(gout, n*16+13, r1); r1 = + rs[18] + rs[22] + rs[26]; GOUT_SCATTER(gout, n*16+14, r1); GOUT_SCATTER(gout, n*16+15, MM_SET1(0.)); }} -static void CINTgout2e_int2e_spv1spsp2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_spv1spsp2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -1790,7 +1790,7 @@ ALL_CINT(int2e_spv1spsp2) //ALL_CINT_FORTRAN_(cint2e_spv1spsp2) /* : i,j \in electron 1; k,l \in electron 2 * = (i SIGMA DOT P j|R12 |SIGMA DOT P k SIGMA DOT P l) */ -static void CINTgout2e_int2e_vsp1spsp2(double *RESTRICT gout, +void CINTgout2e_int2e_vsp1spsp2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 16; @@ -1865,7 +1865,7 @@ r1 = - rs[9] - rs[13] - rs[17]; GOUT_SCATTER(gout, n*16+13, r1); r1 = - rs[18] - rs[22] - rs[26]; GOUT_SCATTER(gout, n*16+14, r1); GOUT_SCATTER(gout, n*16+15, MM_SET1(0.)); }} -static void CINTgout2e_int2e_vsp1spsp2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_vsp1spsp2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; diff --git a/src/autocode/gaunt1.c b/src/autocode/gaunt1.c index 1aec4ee..ba974bd 100644 --- a/src/autocode/gaunt1.c +++ b/src/autocode/gaunt1.c @@ -34,7 +34,7 @@ #include "c2f.h" /* : i,j \in electron 1; k,l \in electron 2 * = (i SIGMA DOT P j|GAUNT |k SIGMA DOT P l) */ -static void CINTgout2e_int2e_ssp1ssp2(double *RESTRICT gout, +void CINTgout2e_int2e_ssp1ssp2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 16; @@ -183,7 +183,7 @@ r1 = - rs[6] + rs[2]; GOUT_SCATTER(gout, n*16+13, r1); r1 = + rs[3] - rs[1]; GOUT_SCATTER(gout, n*16+14, r1); r1 = + rs[0] + rs[4] + rs[8]; GOUT_SCATTER(gout, n*16+15, r1); }} -static void CINTgout2e_int2e_ssp1ssp2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_ssp1ssp2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -266,7 +266,7 @@ ALL_CINT(int2e_ssp1ssp2) //ALL_CINT_FORTRAN_(cint2e_ssp1ssp2) /* : i,j \in electron 1; k,l \in electron 2 * = (i SIGMA DOT P j|GAUNT |SIGMA DOT P k l) */ -static void CINTgout2e_int2e_ssp1sps2(double *RESTRICT gout, +void CINTgout2e_int2e_ssp1sps2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 16; @@ -415,7 +415,7 @@ r1 = + rs[6] - rs[2]; GOUT_SCATTER(gout, n*16+13, r1); r1 = - rs[3] + rs[1]; GOUT_SCATTER(gout, n*16+14, r1); r1 = - rs[0] - rs[4] - rs[8]; GOUT_SCATTER(gout, n*16+15, r1); }} -static void CINTgout2e_int2e_ssp1sps2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_ssp1sps2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -498,7 +498,7 @@ ALL_CINT(int2e_ssp1sps2) //ALL_CINT_FORTRAN_(cint2e_ssp1sps2) /* : i,j \in electron 1; k,l \in electron 2 * = (SIGMA DOT P i j|GAUNT |k SIGMA DOT P l) */ -static void CINTgout2e_int2e_sps1ssp2(double *RESTRICT gout, +void CINTgout2e_int2e_sps1ssp2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 16; @@ -647,7 +647,7 @@ r1 = - rs[6] + rs[2]; GOUT_SCATTER(gout, n*16+13, r1); r1 = + rs[3] - rs[1]; GOUT_SCATTER(gout, n*16+14, r1); r1 = - rs[0] - rs[4] - rs[8]; GOUT_SCATTER(gout, n*16+15, r1); }} -static void CINTgout2e_int2e_sps1ssp2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_sps1ssp2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -730,7 +730,7 @@ ALL_CINT(int2e_sps1ssp2) //ALL_CINT_FORTRAN_(cint2e_sps1ssp2) /* : i,j \in electron 1; k,l \in electron 2 * = (SIGMA DOT P i j|GAUNT |SIGMA DOT P k l) */ -static void CINTgout2e_int2e_sps1sps2(double *RESTRICT gout, +void CINTgout2e_int2e_sps1sps2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 16; @@ -879,7 +879,7 @@ r1 = + rs[6] - rs[2]; GOUT_SCATTER(gout, n*16+13, r1); r1 = - rs[3] + rs[1]; GOUT_SCATTER(gout, n*16+14, r1); r1 = + rs[0] + rs[4] + rs[8]; GOUT_SCATTER(gout, n*16+15, r1); }} -static void CINTgout2e_int2e_sps1sps2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_sps1sps2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -962,7 +962,7 @@ ALL_CINT(int2e_sps1sps2) //ALL_CINT_FORTRAN_(cint2e_sps1sps2) /* : i,j \in electron 1; k,l \in electron 2 * = (RC CROSS SIGMA i j|GAUNT |k SIGMA DOT P l) */ -static void CINTgout2e_int2e_cg_ssa10ssp2(double *RESTRICT gout, +void CINTgout2e_int2e_cg_ssa10ssp2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 48; @@ -1147,7 +1147,7 @@ r1 = - rs[5]; GOUT_SCATTER(gout, n*48+45, r1); r1 = + rs[0] + rs[4]; GOUT_SCATTER(gout, n*48+46, r1); r1 = + rs[3] - rs[1]; GOUT_SCATTER(gout, n*48+47, r1); }} -static void CINTgout2e_int2e_cg_ssa10ssp2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_cg_ssa10ssp2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -1264,7 +1264,7 @@ ALL_CINT(int2e_cg_ssa10ssp2) //ALL_CINT_FORTRAN_(cint2e_cg_ssa10ssp2) /* : i,j \in electron 1; k,l \in electron 2 * = (R CROSS SIGMA i j|GAUNT |k SIGMA DOT P l) */ -static void CINTgout2e_int2e_giao_ssa10ssp2(double *RESTRICT gout, +void CINTgout2e_int2e_giao_ssa10ssp2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 48; @@ -1445,7 +1445,7 @@ r1 = - rs[5]; GOUT_SCATTER(gout, n*48+45, r1); r1 = + rs[0] + rs[4]; GOUT_SCATTER(gout, n*48+46, r1); r1 = + rs[3] - rs[1]; GOUT_SCATTER(gout, n*48+47, r1); }} -static void CINTgout2e_int2e_giao_ssa10ssp2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_giao_ssa10ssp2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -1558,7 +1558,7 @@ ALL_CINT(int2e_giao_ssa10ssp2) //ALL_CINT_FORTRAN_(cint2e_giao_ssa10ssp2) /* : i,j \in electron 1; k,l \in electron 2 * = (G i SIGMA DOT P j|GAUNT |k SIGMA DOT P l) */ -static void CINTgout2e_int2e_gssp1ssp2(double *RESTRICT gout, +void CINTgout2e_int2e_gssp1ssp2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 48; @@ -1673,7 +1673,7 @@ r1 = + MM_SET1(c[0])*rs[15] - MM_SET1(c[1])*rs[6] - MM_SET1(c[0])*rs[11] + MM_SE r1 = - MM_SET1(c[0])*rs[12] + MM_SET1(c[1])*rs[3] + MM_SET1(c[0])*rs[10] - MM_SET1(c[1])*rs[1]; GOUT_SCATTER(gout, n*48+46, r1); r1 = - MM_SET1(c[0])*rs[9] + MM_SET1(c[1])*rs[0] - MM_SET1(c[0])*rs[13] + MM_SET1(c[1])*rs[4] - MM_SET1(c[0])*rs[17] + MM_SET1(c[1])*rs[8]; GOUT_SCATTER(gout, n*48+47, r1); }} -static void CINTgout2e_int2e_gssp1ssp2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_gssp1ssp2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; diff --git a/src/autocode/grad1.c b/src/autocode/grad1.c index 51c3fa4..c75a28a 100644 --- a/src/autocode/grad1.c +++ b/src/autocode/grad1.c @@ -33,7 +33,7 @@ #include "misc.h" #include "c2f.h" /* */ -static void CINTgout1e_int1e_ipovlp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_ipovlp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 3; @@ -86,7 +86,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_ipovlp) //ALL_CINT1E_FORTRAN_(cint1e_ipovlp) /* */ -static void CINTgout1e_int1e_ovlpip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_ovlpip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 3; @@ -139,7 +139,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_ovlpip) //ALL_CINT1E_FORTRAN_(cint1e_ovlpip) /* */ -static void CINTgout1e_int1e_ipkin(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_ipkin(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 3; @@ -231,7 +231,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_ipkin) //ALL_CINT1E_FORTRAN_(cint1e_ipkin) /* */ -static void CINTgout1e_int1e_kinip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_kinip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 3; @@ -323,7 +323,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_kinip) //ALL_CINT1E_FORTRAN_(cint1e_kinip) /* */ -static void CINTgout1e_int1e_ipnuc(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_ipnuc(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; int nfc = nf * 3; @@ -385,7 +385,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_ipnuc) //ALL_CINT1E_FORTRAN_(cint1e_ipnuc) /* */ -static void CINTgout1e_int1e_iprinv(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_iprinv(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); int nf = envs->nf; int nfc = nf * 3; @@ -442,7 +442,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_iprinv) //ALL_CINT1E_FORTRAN_(cint1e_iprinv) /* */ -static void CINTgout1e_int1e_rinv(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_rinv(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); int nf = envs->nf; int nfc = nf * 1; @@ -493,7 +493,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_rinv) //ALL_CINT1E_FORTRAN_(cint1e_rinv) /* */ -static void CINTgout1e_int1e_ipspnucsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_ipspnucsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; int nfc = nf * 12; @@ -600,7 +600,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); ALL_CINT1E(int1e_ipspnucsp) //ALL_CINT1E_FORTRAN_(cint1e_ipspnucsp) /* */ -static void CINTgout1e_int1e_ipsprinvsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_ipsprinvsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); int nf = envs->nf; int nfc = nf * 12; @@ -702,7 +702,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); ALL_CINT1E(int1e_ipsprinvsp) //ALL_CINT1E_FORTRAN_(cint1e_ipsprinvsp) /* */ -static void CINTgout1e_int1e_ippnucp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_ippnucp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; int nfc = nf * 3; @@ -800,7 +800,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_ippnucp) //ALL_CINT1E_FORTRAN_(cint1e_ippnucp) /* */ -static void CINTgout1e_int1e_ipprinvp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_ipprinvp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); int nf = envs->nf; int nfc = nf * 3; diff --git a/src/autocode/grad2.c b/src/autocode/grad2.c index 41e6aa0..78b8628 100644 --- a/src/autocode/grad2.c +++ b/src/autocode/grad2.c @@ -34,7 +34,7 @@ #include "c2f.h" /* : i,j \in electron 1; k,l \in electron 2 * = (NABLA i j|R12 |k l) */ -static void CINTgout2e_int2e_ip1(double *RESTRICT gout, +void CINTgout2e_int2e_ip1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 3; @@ -100,7 +100,7 @@ r1 = + rs[0]; GOUT_SCATTER(gout, n*3+0, r1); r1 = + rs[1]; GOUT_SCATTER(gout, n*3+1, r1); r1 = + rs[2]; GOUT_SCATTER(gout, n*3+2, r1); }} -static void CINTgout2e_int2e_ip1_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_ip1_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -180,7 +180,7 @@ ALL_CINT(int2e_ip1) //ALL_CINT_FORTRAN_(cint2e_ip1) /* : i,j \in electron 1; k,l \in electron 2 * = (i j|R12 |NABLA k l) */ -static void CINTgout2e_int2e_ip2(double *RESTRICT gout, +void CINTgout2e_int2e_ip2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 3; @@ -246,7 +246,7 @@ r1 = + rs[0]; GOUT_SCATTER(gout, n*3+0, r1); r1 = + rs[1]; GOUT_SCATTER(gout, n*3+1, r1); r1 = + rs[2]; GOUT_SCATTER(gout, n*3+2, r1); }} -static void CINTgout2e_int2e_ip2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_ip2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -326,7 +326,7 @@ ALL_CINT(int2e_ip2) //ALL_CINT_FORTRAN_(cint2e_ip2) /* : i,j \in electron 1; k,l \in electron 2 * = (NABLA SIGMA DOT P i SIGMA DOT P j|R12 |k l) */ -static void CINTgout2e_int2e_ipspsp1(double *RESTRICT gout, +void CINTgout2e_int2e_ipspsp1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 12; @@ -397,7 +397,7 @@ r1 = + rs[24] - rs[8]; GOUT_SCATTER(gout, n*12+9, r1); r1 = + rs[7] - rs[15]; GOUT_SCATTER(gout, n*12+10, r1); r1 = + rs[6] + rs[16] + rs[26]; GOUT_SCATTER(gout, n*12+11, r1); }} -static void CINTgout2e_int2e_ipspsp1_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_ipspsp1_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -500,7 +500,7 @@ ALL_CINT(int2e_ipspsp1) //ALL_CINT_FORTRAN_(cint2e_ipspsp1) /* : i,j \in electron 1; k,l \in electron 2 * = (NABLA i j|R12 |SIGMA DOT P k SIGMA DOT P l) */ -static void CINTgout2e_int2e_ip1spsp2(double *RESTRICT gout, +void CINTgout2e_int2e_ip1spsp2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 12; @@ -571,7 +571,7 @@ r1 = + rs[24] - rs[20]; GOUT_SCATTER(gout, n*12+9, r1); r1 = + rs[19] - rs[21]; GOUT_SCATTER(gout, n*12+10, r1); r1 = + rs[18] + rs[22] + rs[26]; GOUT_SCATTER(gout, n*12+11, r1); }} -static void CINTgout2e_int2e_ip1spsp2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_ip1spsp2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -674,7 +674,7 @@ ALL_CINT(int2e_ip1spsp2) //ALL_CINT_FORTRAN_(cint2e_ip1spsp2) /* : i,j \in electron 1; k,l \in electron 2 * = (NABLA SIGMA DOT P i SIGMA DOT P j|R12 |SIGMA DOT P k SIGMA DOT P l) */ -static void CINTgout2e_int2e_ipspsp1spsp2(double *RESTRICT gout, +void CINTgout2e_int2e_ipspsp1spsp2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 48; @@ -1045,7 +1045,7 @@ r1 = + rs[216] - rs[72] + rs[220] - rs[76] + rs[224] - rs[80]; GOUT_SCATTER(gout r1 = + rs[63] - rs[135] + rs[67] - rs[139] + rs[71] - rs[143]; GOUT_SCATTER(gout, n*48+46, r1); r1 = + rs[54] + rs[144] + rs[234] + rs[58] + rs[148] + rs[238] + rs[62] + rs[152] + rs[242]; GOUT_SCATTER(gout, n*48+47, r1); }} -static void CINTgout2e_int2e_ipspsp1spsp2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_ipspsp1spsp2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -1448,7 +1448,7 @@ ALL_CINT(int2e_ipspsp1spsp2) //ALL_CINT_FORTRAN_(cint2e_ipspsp1spsp2) /* : i,j \in electron 1; k,l \in electron 2 * = (NABLA SIGMA DOT R i SIGMA DOT R j|R12 |k l) */ -static void CINTgout2e_int2e_ipsrsr1(double *RESTRICT gout, +void CINTgout2e_int2e_ipsrsr1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 12; @@ -1519,7 +1519,7 @@ r1 = + rs[24] - rs[8]; GOUT_SCATTER(gout, n*12+9, r1); r1 = + rs[7] - rs[15]; GOUT_SCATTER(gout, n*12+10, r1); r1 = + rs[6] + rs[16] + rs[26]; GOUT_SCATTER(gout, n*12+11, r1); }} -static void CINTgout2e_int2e_ipsrsr1_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_ipsrsr1_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -1622,7 +1622,7 @@ ALL_CINT(int2e_ipsrsr1) //ALL_CINT_FORTRAN_(cint2e_ipsrsr1) /* : i,j \in electron 1; k,l \in electron 2 * = (NABLA i j|R12 |SIGMA DOT R k SIGMA DOT R l) */ -static void CINTgout2e_int2e_ip1srsr2(double *RESTRICT gout, +void CINTgout2e_int2e_ip1srsr2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 12; @@ -1693,7 +1693,7 @@ r1 = + rs[24] - rs[20]; GOUT_SCATTER(gout, n*12+9, r1); r1 = + rs[19] - rs[21]; GOUT_SCATTER(gout, n*12+10, r1); r1 = + rs[18] + rs[22] + rs[26]; GOUT_SCATTER(gout, n*12+11, r1); }} -static void CINTgout2e_int2e_ip1srsr2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_ip1srsr2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -1796,7 +1796,7 @@ ALL_CINT(int2e_ip1srsr2) //ALL_CINT_FORTRAN_(cint2e_ip1srsr2) /* : i,j \in electron 1; k,l \in electron 2 * = (NABLA SIGMA DOT R i SIGMA DOT R j|R12 |SIGMA DOT R k SIGMA DOT R l) */ -static void CINTgout2e_int2e_ipsrsr1srsr2(double *RESTRICT gout, +void CINTgout2e_int2e_ipsrsr1srsr2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 48; @@ -2167,7 +2167,7 @@ r1 = + rs[216] - rs[72] + rs[220] - rs[76] + rs[224] - rs[80]; GOUT_SCATTER(gout r1 = + rs[63] - rs[135] + rs[67] - rs[139] + rs[71] - rs[143]; GOUT_SCATTER(gout, n*48+46, r1); r1 = + rs[54] + rs[144] + rs[234] + rs[58] + rs[148] + rs[238] + rs[62] + rs[152] + rs[242]; GOUT_SCATTER(gout, n*48+47, r1); }} -static void CINTgout2e_int2e_ipsrsr1srsr2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_ipsrsr1srsr2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; diff --git a/src/autocode/hess.c b/src/autocode/hess.c index 827a8c9..f7debf5 100644 --- a/src/autocode/hess.c +++ b/src/autocode/hess.c @@ -33,7 +33,7 @@ #include "misc.h" #include "c2f.h" /* */ -static void CINTgout1e_int1e_ipipovlp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_ipipovlp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 9; @@ -102,7 +102,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_ipipovlp) //ALL_CINT1E_FORTRAN_(cint1e_ipipovlp) /* */ -static void CINTgout1e_int1e_ipovlpip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_ipovlpip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 9; @@ -171,7 +171,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_ipovlpip) //ALL_CINT1E_FORTRAN_(cint1e_ipovlpip) /* */ -static void CINTgout1e_int1e_ipipkin(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_ipipkin(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 9; @@ -339,7 +339,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_ipipkin) //ALL_CINT1E_FORTRAN_(cint1e_ipipkin) /* */ -static void CINTgout1e_int1e_ipkinip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_ipkinip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 9; @@ -507,7 +507,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_ipkinip) //ALL_CINT1E_FORTRAN_(cint1e_ipkinip) /* */ -static void CINTgout1e_int1e_ipipnuc(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_ipipnuc(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; int nfc = nf * 9; @@ -585,7 +585,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_ipipnuc) //ALL_CINT1E_FORTRAN_(cint1e_ipipnuc) /* */ -static void CINTgout1e_int1e_ipnucip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_ipnucip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; int nfc = nf * 9; @@ -663,7 +663,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_ipnucip) //ALL_CINT1E_FORTRAN_(cint1e_ipnucip) /* */ -static void CINTgout1e_int1e_ipiprinv(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_ipiprinv(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); int nf = envs->nf; int nfc = nf * 9; @@ -736,7 +736,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_ipiprinv) //ALL_CINT1E_FORTRAN_(cint1e_ipiprinv) /* */ -static void CINTgout1e_int1e_iprinvip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_iprinvip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); int nf = envs->nf; int nfc = nf * 9; @@ -810,7 +810,7 @@ ALL_CINT1E(int1e_iprinvip) //ALL_CINT1E_FORTRAN_(cint1e_iprinvip) /* : i,j \in electron 1; k,l \in electron 2 * = (NABLA NABLA i j|R12 |k l) */ -static void CINTgout2e_int2e_ipip1(double *RESTRICT gout, +void CINTgout2e_int2e_ipip1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 9; @@ -952,7 +952,7 @@ r1 = + rs[2]; GOUT_SCATTER(gout, n*9+6, r1); r1 = + rs[5]; GOUT_SCATTER(gout, n*9+7, r1); r1 = + rs[8]; GOUT_SCATTER(gout, n*9+8, r1); }} -static void CINTgout2e_int2e_ipip1_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_ipip1_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -1026,7 +1026,7 @@ ALL_CINT(int2e_ipip1) //ALL_CINT_FORTRAN_(cint2e_ipip1) /* : i,j \in electron 1; k,l \in electron 2 * = (NABLA i NABLA j|R12 |k l) */ -static void CINTgout2e_int2e_ipvip1(double *RESTRICT gout, +void CINTgout2e_int2e_ipvip1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 9; @@ -1168,7 +1168,7 @@ r1 = + rs[6]; GOUT_SCATTER(gout, n*9+6, r1); r1 = + rs[7]; GOUT_SCATTER(gout, n*9+7, r1); r1 = + rs[8]; GOUT_SCATTER(gout, n*9+8, r1); }} -static void CINTgout2e_int2e_ipvip1_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_ipvip1_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -1242,7 +1242,7 @@ ALL_CINT(int2e_ipvip1) //ALL_CINT_FORTRAN_(cint2e_ipvip1) /* : i,j \in electron 1; k,l \in electron 2 * = (NABLA i j|R12 |NABLA k l) */ -static void CINTgout2e_int2e_ip1ip2(double *RESTRICT gout, +void CINTgout2e_int2e_ip1ip2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 9; @@ -1384,7 +1384,7 @@ r1 = + rs[6]; GOUT_SCATTER(gout, n*9+6, r1); r1 = + rs[7]; GOUT_SCATTER(gout, n*9+7, r1); r1 = + rs[8]; GOUT_SCATTER(gout, n*9+8, r1); }} -static void CINTgout2e_int2e_ip1ip2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_ip1ip2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -1457,7 +1457,7 @@ return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2) ALL_CINT(int2e_ip1ip2) //ALL_CINT_FORTRAN_(cint2e_ip1ip2) /* */ -static void CINTgout1e_int1e_ipippnucp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_ipippnucp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; int nfc = nf * 9; @@ -1631,7 +1631,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_ipippnucp) //ALL_CINT1E_FORTRAN_(cint1e_ipippnucp) /* */ -static void CINTgout1e_int1e_ippnucpip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_ippnucpip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; int nfc = nf * 9; @@ -1805,7 +1805,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_ippnucpip) //ALL_CINT1E_FORTRAN_(cint1e_ippnucpip) /* */ -static void CINTgout1e_int1e_ipipprinvp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_ipipprinvp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); int nf = envs->nf; int nfc = nf * 9; @@ -1974,7 +1974,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_ipipprinvp) //ALL_CINT1E_FORTRAN_(cint1e_ipipprinvp) /* */ -static void CINTgout1e_int1e_ipprinvpip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_ipprinvpip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); int nf = envs->nf; int nfc = nf * 9; @@ -2143,7 +2143,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_ipprinvpip) //ALL_CINT1E_FORTRAN_(cint1e_ipprinvpip) /* */ -static void CINTgout1e_int1e_ipipspnucsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_ipipspnucsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; int nfc = nf * 36; @@ -2344,7 +2344,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); ALL_CINT1E(int1e_ipipspnucsp) //ALL_CINT1E_FORTRAN_(cint1e_ipipspnucsp) /* */ -static void CINTgout1e_int1e_ipspnucspip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_ipspnucspip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; int nfc = nf * 36; @@ -2545,7 +2545,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); ALL_CINT1E(int1e_ipspnucspip) //ALL_CINT1E_FORTRAN_(cint1e_ipspnucspip) /* */ -static void CINTgout1e_int1e_ipipsprinvsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_ipipsprinvsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); int nf = envs->nf; int nfc = nf * 36; @@ -2741,7 +2741,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); ALL_CINT1E(int1e_ipipsprinvsp) //ALL_CINT1E_FORTRAN_(cint1e_ipipsprinvsp) /* */ -static void CINTgout1e_int1e_ipsprinvspip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_ipsprinvspip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); int nf = envs->nf; int nfc = nf * 36; diff --git a/src/autocode/intor1.c b/src/autocode/intor1.c index 5c0956b..310d383 100644 --- a/src/autocode/intor1.c +++ b/src/autocode/intor1.c @@ -33,7 +33,7 @@ #include "misc.h" #include "c2f.h" /* */ -static void CINTgout1e_int1e_kin(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_kin(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 1; @@ -97,7 +97,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_kin) //ALL_CINT1E_FORTRAN_(cint1e_kin) /* */ -static void CINTgout1e_int1e_ia01p(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_ia01p(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); int nf = envs->nf; int nfc = nf * 3; @@ -167,7 +167,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_ia01p) //ALL_CINT1E_FORTRAN_(cint1e_ia01p) /* */ -static void CINTgout1e_int1e_giao_irjxp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_giao_irjxp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 3; @@ -230,7 +230,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_giao_irjxp) //ALL_CINT1E_FORTRAN_(cint1e_giao_irjxp) /* */ -static void CINTgout1e_int1e_cg_irxp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_cg_irxp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 3; @@ -297,7 +297,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_cg_irxp) //ALL_CINT1E_FORTRAN_(cint1e_cg_irxp) /* */ -static void CINTgout1e_int1e_giao_a11part(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_giao_a11part(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); int nf = envs->nf; int nfc = nf * 9; @@ -376,7 +376,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_giao_a11part) //ALL_CINT1E_FORTRAN_(cint1e_giao_a11part) /* */ -static void CINTgout1e_int1e_cg_a11part(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_cg_a11part(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); int nf = envs->nf; int nfc = nf * 9; @@ -459,7 +459,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_cg_a11part) //ALL_CINT1E_FORTRAN_(cint1e_cg_a11part) /* */ -static void CINTgout1e_int1e_a01gp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_a01gp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); int nf = envs->nf; int nfc = nf * 9; @@ -607,7 +607,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_a01gp) //ALL_CINT1E_FORTRAN_(cint1e_a01gp) /* */ -static void CINTgout1e_int1e_igkin(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_igkin(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 3; @@ -742,7 +742,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_igkin) //ALL_CINT1E_FORTRAN_(cint1e_igkin) /* */ -static void CINTgout1e_int1e_igovlp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_igovlp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 3; @@ -841,7 +841,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_igovlp) //ALL_CINT1E_FORTRAN_(cint1e_igovlp) /* */ -static void CINTgout1e_int1e_ignuc(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_ignuc(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; int nfc = nf * 3; @@ -949,7 +949,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_ignuc) //ALL_CINT1E_FORTRAN_(cint1e_ignuc) /* */ -static void CINTgout1e_int1e_pnucp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_pnucp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; int nfc = nf * 1; @@ -1019,7 +1019,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_pnucp) //ALL_CINT1E_FORTRAN_(cint1e_pnucp) /* */ -static void CINTgout1e_int1e_z(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_z(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 1; @@ -1074,7 +1074,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_z) //ALL_CINT1E_FORTRAN_(cint1e_z) /* */ -static void CINTgout1e_int1e_zz(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_zz(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 1; @@ -1139,7 +1139,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_zz) //ALL_CINT1E_FORTRAN_(cint1e_zz) /* */ -static void CINTgout1e_int1e_r(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_r(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 3; @@ -1196,7 +1196,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_r) //ALL_CINT1E_FORTRAN_(cint1e_r) /* */ -static void CINTgout1e_int1e_r2(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_r2(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 1; @@ -1261,7 +1261,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_r2) //ALL_CINT1E_FORTRAN_(cint1e_r2) /* */ -static void CINTgout1e_int1e_rr(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_rr(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 9; @@ -1334,7 +1334,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_rr) //ALL_CINT1E_FORTRAN_(cint1e_rr) /* */ -static void CINTgout1e_int1e_rrr(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_rrr(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 27; @@ -1451,7 +1451,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_rrr) //ALL_CINT1E_FORTRAN_(cint1e_rrr) /* */ -static void CINTgout1e_int1e_rrrr(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_rrrr(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 81; @@ -1692,7 +1692,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_rrrr) //ALL_CINT1E_FORTRAN_(cint1e_rrrr) /* */ -static void CINTgout1e_int1e_z_origj(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_z_origj(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 1; @@ -1743,7 +1743,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_z_origj) //ALL_CINT1E_FORTRAN_(cint1e_z_origj) /* */ -static void CINTgout1e_int1e_zz_origj(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_zz_origj(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 1; @@ -1804,7 +1804,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_zz_origj) //ALL_CINT1E_FORTRAN_(cint1e_zz_origj) /* */ -static void CINTgout1e_int1e_r_origj(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_r_origj(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 3; @@ -1857,7 +1857,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_r_origj) //ALL_CINT1E_FORTRAN_(cint1e_r_origj) /* */ -static void CINTgout1e_int1e_rr_origj(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_rr_origj(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 9; @@ -1926,7 +1926,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_rr_origj) //ALL_CINT1E_FORTRAN_(cint1e_rr_origj) /* */ -static void CINTgout1e_int1e_r2_origj(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_r2_origj(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 1; @@ -1987,7 +1987,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_r2_origj) //ALL_CINT1E_FORTRAN_(cint1e_r2_origj) /* */ -static void CINTgout1e_int1e_r4_origj(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_r4_origj(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 1; @@ -2144,7 +2144,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_r4_origj) //ALL_CINT1E_FORTRAN_(cint1e_r4_origj) /*

*/ -static void CINTgout1e_int1e_p4(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_p4(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 1; @@ -2301,7 +2301,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_p4) //ALL_CINT1E_FORTRAN_(cint1e_p4) /* */ -static void CINTgout1e_int1e_prinvp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_prinvp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); int nf = envs->nf; int nfc = nf * 1; @@ -2366,7 +2366,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_prinvp) //ALL_CINT1E_FORTRAN_(cint1e_prinvp) /* */ -static void CINTgout1e_int1e_prinvxp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_prinvxp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); int nf = envs->nf; int nfc = nf * 3; @@ -2433,7 +2433,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_prinvxp) //ALL_CINT1E_FORTRAN_(cint1e_prinvxp) /* */ -static void CINTgout1e_int1e_pnucxp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_pnucxp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; int nfc = nf * 3; @@ -2505,7 +2505,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_pnucxp) //ALL_CINT1E_FORTRAN_(cint1e_pnucxp) /* */ -static void CINTgout1e_int1e_irp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_irp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 9; @@ -2578,7 +2578,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_irp) //ALL_CINT1E_FORTRAN_(cint1e_irp) /* */ -static void CINTgout1e_int1e_irrp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_irrp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 27; @@ -2695,7 +2695,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_irrp) //ALL_CINT1E_FORTRAN_(cint1e_irrp) /* */ -static void CINTgout1e_int1e_irpr(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_irpr(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 27; @@ -2812,7 +2812,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_irpr) //ALL_CINT1E_FORTRAN_(cint1e_irpr) /* */ -static void CINTgout1e_int1e_ggovlp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_ggovlp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 9; @@ -2903,7 +2903,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_ggovlp) //ALL_CINT1E_FORTRAN_(cint1e_ggovlp) /* */ -static void CINTgout1e_int1e_ggkin(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_ggkin(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 9; @@ -3090,7 +3090,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_ggkin) //ALL_CINT1E_FORTRAN_(cint1e_ggkin) /* */ -static void CINTgout1e_int1e_ggnuc(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_ggnuc(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; int nfc = nf * 9; @@ -3190,7 +3190,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_ggnuc) //ALL_CINT1E_FORTRAN_(cint1e_ggnuc) /* */ -static void CINTgout1e_int1e_grjxp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_grjxp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 9; diff --git a/src/autocode/intor2.c b/src/autocode/intor2.c index 2a652c7..e00b27e 100644 --- a/src/autocode/intor2.c +++ b/src/autocode/intor2.c @@ -34,7 +34,7 @@ #include "c2f.h" /* : i,j \in electron 1; k,l \in electron 2 * = (G i j|R12 |k l) */ -static void CINTgout2e_int2e_ig1(double *RESTRICT gout, +void CINTgout2e_int2e_ig1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 3; @@ -108,7 +108,7 @@ r1 = - MM_SET1(c[1])*rs[2] + MM_SET1(c[2])*rs[1]; GOUT_SCATTER(gout, n*3+0, r1); r1 = - MM_SET1(c[2])*rs[0] + MM_SET1(c[0])*rs[2]; GOUT_SCATTER(gout, n*3+1, r1); r1 = - MM_SET1(c[0])*rs[1] + MM_SET1(c[1])*rs[0]; GOUT_SCATTER(gout, n*3+2, r1); }} -static void CINTgout2e_int2e_ig1_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_ig1_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -235,7 +235,7 @@ ALL_CINT(int2e_ig1) //ALL_CINT_FORTRAN_(cint2e_ig1) /* : i,j \in electron 1; k,l \in electron 2 * = (G G i j|R12 |k l) */ -static void CINTgout2e_int2e_gg1(double *RESTRICT gout, +void CINTgout2e_int2e_gg1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 9; @@ -391,7 +391,7 @@ r1 = - MM_SET1(c[3])*rs[7] + MM_SET1(c[6])*rs[4] + MM_SET1(c[4])*rs[6] - MM_SET1 r1 = - MM_SET1(c[6])*rs[1] + MM_SET1(c[0])*rs[7] + MM_SET1(c[7])*rs[0] - MM_SET1(c[1])*rs[6]; GOUT_SCATTER(gout, n*9+7, r1); r1 = - MM_SET1(c[0])*rs[4] + MM_SET1(2)*MM_SET1(c[1])*rs[3] - MM_SET1(c[4])*rs[0]; GOUT_SCATTER(gout, n*9+8, r1); }} -static void CINTgout2e_int2e_gg1_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_gg1_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -518,7 +518,7 @@ ALL_CINT(int2e_gg1) //ALL_CINT_FORTRAN_(cint2e_gg1) /* : i,j \in electron 1; k,l \in electron 2 * = (G i j|R12 |G k l) */ -static void CINTgout2e_int2e_g1g2(double *RESTRICT gout, +void CINTgout2e_int2e_g1g2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 9; @@ -678,7 +678,7 @@ r1 = + MM_SET1(c[1])*rs[5] - MM_SET1(c[4])*rs[2] - MM_SET1(c[2])*rs[4] + MM_SET1 r1 = + MM_SET1(c[2])*rs[3] - MM_SET1(c[5])*rs[0] - MM_SET1(c[0])*rs[5] + MM_SET1(c[3])*rs[2]; GOUT_SCATTER(gout, n*9+7, r1); r1 = + MM_SET1(c[0])*rs[4] - MM_SET1(c[3])*rs[1] - MM_SET1(c[1])*rs[3] + MM_SET1(c[4])*rs[0]; GOUT_SCATTER(gout, n*9+8, r1); }} -static void CINTgout2e_int2e_g1g2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_g1g2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -839,7 +839,7 @@ ALL_CINT(int2e_g1g2) //ALL_CINT_FORTRAN_(cint2e_g1g2) /* : i,j \in electron 1; k,l \in electron 2 * = (P* i CROSS P j|R12 |k l) */ -static void CINTgout2e_int2e_p1vxp1(double *RESTRICT gout, +void CINTgout2e_int2e_p1vxp1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 3; @@ -975,7 +975,7 @@ r1 = + rs[5] - rs[7]; GOUT_SCATTER(gout, n*3+0, r1); r1 = + rs[6] - rs[2]; GOUT_SCATTER(gout, n*3+1, r1); r1 = + rs[1] - rs[3]; GOUT_SCATTER(gout, n*3+2, r1); }} -static void CINTgout2e_int2e_p1vxp1_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_p1vxp1_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -1043,7 +1043,7 @@ ALL_CINT(int2e_p1vxp1) //ALL_CINT_FORTRAN_(cint2e_p1vxp1) /* : i,j \in electron 1; k,l \in electron 2 * = (i RC j|NABLA-R12 |k l) */ -static void CINTgout2e_int2e_ip1v_rc1(double *RESTRICT gout, +void CINTgout2e_int2e_ip1v_rc1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 9; @@ -1192,7 +1192,7 @@ r1 = + rs[6]; GOUT_SCATTER(gout, n*9+6, r1); r1 = + rs[7]; GOUT_SCATTER(gout, n*9+7, r1); r1 = + rs[8]; GOUT_SCATTER(gout, n*9+8, r1); }} -static void CINTgout2e_int2e_ip1v_rc1_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_ip1v_rc1_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -1273,7 +1273,7 @@ ALL_CINT(int2e_ip1v_rc1) //ALL_CINT_FORTRAN_(cint2e_ip1v_rc1) /* : i,j \in electron 1; k,l \in electron 2 * = (i R j|NABLA-R12 |k l) */ -static void CINTgout2e_int2e_ip1v_r1(double *RESTRICT gout, +void CINTgout2e_int2e_ip1v_r1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 9; @@ -1418,7 +1418,7 @@ r1 = + rs[6]; GOUT_SCATTER(gout, n*9+6, r1); r1 = + rs[7]; GOUT_SCATTER(gout, n*9+7, r1); r1 = + rs[8]; GOUT_SCATTER(gout, n*9+8, r1); }} -static void CINTgout2e_int2e_ip1v_r1_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_ip1v_r1_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -1495,7 +1495,7 @@ ALL_CINT(int2e_ip1v_r1) //ALL_CINT_FORTRAN_(cint2e_ip1v_r1) /* : i,j \in electron 1; k,l \in electron 2 * = (G i j|NABLA-R12 CROSS P |k l) */ -static void CINTgout2e_int2e_ipvg1_xp1(double *RESTRICT gout, +void CINTgout2e_int2e_ipvg1_xp1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 9; @@ -1574,7 +1574,7 @@ r1 = + MM_SET1(c[0])*rs[14] - MM_SET1(c[1])*rs[5] - MM_SET1(c[0])*rs[16] + MM_SE r1 = + MM_SET1(c[0])*rs[15] - MM_SET1(c[1])*rs[6] - MM_SET1(c[0])*rs[11] + MM_SET1(c[1])*rs[2]; GOUT_SCATTER(gout, n*9+7, r1); r1 = + MM_SET1(c[0])*rs[10] - MM_SET1(c[1])*rs[1] - MM_SET1(c[0])*rs[12] + MM_SET1(c[1])*rs[3]; GOUT_SCATTER(gout, n*9+8, r1); }} -static void CINTgout2e_int2e_ipvg1_xp1_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_ipvg1_xp1_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -1724,7 +1724,7 @@ ALL_CINT(int2e_ipvg1_xp1) //ALL_CINT_FORTRAN_(cint2e_ipvg1_xp1) /* : i,j \in electron 1; k,l \in electron 2 * = (i j|NABLA-R12 CROSS P |G k l) */ -static void CINTgout2e_int2e_ipvg2_xp1(double *RESTRICT gout, +void CINTgout2e_int2e_ipvg2_xp1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 9; @@ -1805,7 +1805,7 @@ r1 = - MM_SET1(c[1])*rs[5] + MM_SET1(c[1])*rs[11] + MM_SET1(c[2])*rs[4] - MM_SET r1 = - MM_SET1(c[2])*rs[3] + MM_SET1(c[2])*rs[9] + MM_SET1(c[0])*rs[5] - MM_SET1(c[0])*rs[11]; GOUT_SCATTER(gout, n*9+7, r1); r1 = - MM_SET1(c[0])*rs[4] + MM_SET1(c[0])*rs[10] + MM_SET1(c[1])*rs[3] - MM_SET1(c[1])*rs[9]; GOUT_SCATTER(gout, n*9+8, r1); }} -static void CINTgout2e_int2e_ipvg2_xp1_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_ipvg2_xp1_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -1956,7 +1956,7 @@ return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1i, &c2s_sf_2e2 ALL_CINT(int2e_ipvg2_xp1) //ALL_CINT_FORTRAN_(cint2e_ipvg2_xp1) /* */ -static void CINTgout1e_int1e_inuc_rcxp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_inuc_rcxp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; int nfc = nf * 3; @@ -2032,7 +2032,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_inuc_rcxp) //ALL_CINT1E_FORTRAN_(cint1e_inuc_rcxp) /* */ -static void CINTgout1e_int1e_inuc_rxp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_inuc_rxp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; int nfc = nf * 3; diff --git a/src/autocode/intor3.c b/src/autocode/intor3.c index 8f896fb..4c05028 100644 --- a/src/autocode/intor3.c +++ b/src/autocode/intor3.c @@ -33,7 +33,7 @@ #include "misc.h" #include "c2f.h" /* */ -static void CINTgout1e_int1e_sigma(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_sigma(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 12; @@ -91,7 +91,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1ei); ALL_CINT1E(int1e_sigma) //ALL_CINT1E_FORTRAN_(cint1e_sigma) /* */ -static void CINTgout1e_int1e_spsigmasp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_spsigmasp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 12; @@ -163,7 +163,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1ei); ALL_CINT1E(int1e_spsigmasp) //ALL_CINT1E_FORTRAN_(cint1e_spsigmasp) /* */ -static void CINTgout1e_int1e_srsr(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_srsr(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 4; @@ -227,7 +227,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); ALL_CINT1E(int1e_srsr) //ALL_CINT1E_FORTRAN_(cint1e_srsr) /* */ -static void CINTgout1e_int1e_sr(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_sr(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 4; @@ -281,7 +281,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1ei); ALL_CINT1E(int1e_sr) //ALL_CINT1E_FORTRAN_(cint1e_sr) /* */ -static void CINTgout1e_int1e_srsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_srsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 4; @@ -345,7 +345,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1ei); ALL_CINT1E(int1e_srsp) //ALL_CINT1E_FORTRAN_(cint1e_srsp) /* */ -static void CINTgout1e_int1e_spsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_spsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 1; @@ -406,7 +406,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); ALL_CINT1E(int1e_spsp) //ALL_CINT1E_FORTRAN_(cint1e_spsp) /* */ -static void CINTgout1e_int1e_sp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_sp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 4; @@ -460,7 +460,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); ALL_CINT1E(int1e_sp) //ALL_CINT1E_FORTRAN_(cint1e_sp) /* */ -static void CINTgout1e_int1e_spnucsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_spnucsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; int nfc = nf * 4; @@ -533,7 +533,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); ALL_CINT1E(int1e_spnucsp) //ALL_CINT1E_FORTRAN_(cint1e_spnucsp) /* */ -static void CINTgout1e_int1e_sprinvsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_sprinvsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); int nf = envs->nf; int nfc = nf * 4; @@ -601,7 +601,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); ALL_CINT1E(int1e_sprinvsp) //ALL_CINT1E_FORTRAN_(cint1e_sprinvsp) /* */ -static void CINTgout1e_int1e_srnucsr(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_srnucsr(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; int nfc = nf * 4; @@ -674,7 +674,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); ALL_CINT1E(int1e_srnucsr) //ALL_CINT1E_FORTRAN_(cint1e_srnucsr) /* */ -static void CINTgout1e_int1e_sprsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_sprsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 12; @@ -776,7 +776,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); ALL_CINT1E(int1e_sprsp) //ALL_CINT1E_FORTRAN_(cint1e_sprsp) /* */ -static void CINTgout1e_int1e_govlp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_govlp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 3; @@ -875,7 +875,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1ei); ALL_CINT1E(int1e_govlp) //ALL_CINT1E_FORTRAN_(cint1e_govlp) /* */ -static void CINTgout1e_int1e_gnuc(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_gnuc(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; int nfc = nf * 3; @@ -983,7 +983,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1ei); ALL_CINT1E(int1e_gnuc) //ALL_CINT1E_FORTRAN_(cint1e_gnuc) /* */ -static void CINTgout1e_int1e_cg_sa10sa01(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_cg_sa10sa01(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); int nf = envs->nf; int nfc = nf * 36; @@ -1093,7 +1093,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); ALL_CINT1E(int1e_cg_sa10sa01) //ALL_CINT1E_FORTRAN_(cint1e_cg_sa10sa01) /* */ -static void CINTgout1e_int1e_cg_sa10sp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_cg_sa10sp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 12; @@ -1172,7 +1172,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1ei); ALL_CINT1E(int1e_cg_sa10sp) //ALL_CINT1E_FORTRAN_(cint1e_cg_sa10sp) /* */ -static void CINTgout1e_int1e_cg_sa10nucsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_cg_sa10nucsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; int nfc = nf * 12; @@ -1260,7 +1260,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1ei); ALL_CINT1E(int1e_cg_sa10nucsp) //ALL_CINT1E_FORTRAN_(cint1e_cg_sa10nucsp) /* */ -static void CINTgout1e_int1e_giao_sa10sa01(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_giao_sa10sa01(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); int nf = envs->nf; int nfc = nf * 36; @@ -1366,7 +1366,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); ALL_CINT1E(int1e_giao_sa10sa01) //ALL_CINT1E_FORTRAN_(cint1e_giao_sa10sa01) /* */ -static void CINTgout1e_int1e_giao_sa10sp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_giao_sa10sp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 12; @@ -1441,7 +1441,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1ei); ALL_CINT1E(int1e_giao_sa10sp) //ALL_CINT1E_FORTRAN_(cint1e_giao_sa10sp) /* */ -static void CINTgout1e_int1e_giao_sa10nucsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_giao_sa10nucsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; int nfc = nf * 12; @@ -1525,7 +1525,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1ei); ALL_CINT1E(int1e_giao_sa10nucsp) //ALL_CINT1E_FORTRAN_(cint1e_giao_sa10nucsp) /* */ -static void CINTgout1e_int1e_sa01sp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_sa01sp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); int nf = envs->nf; int nfc = nf * 12; @@ -1604,7 +1604,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1ei); ALL_CINT1E(int1e_sa01sp) //ALL_CINT1E_FORTRAN_(cint1e_sa01sp) /* */ -static void CINTgout1e_int1e_spgsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_spgsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); int nf = envs->nf; int nfc = nf * 12; @@ -1748,7 +1748,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1ei); ALL_CINT1E(int1e_spgsp) //ALL_CINT1E_FORTRAN_(cint1e_spgsp) /* */ -static void CINTgout1e_int1e_spgnucsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_spgnucsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; int nfc = nf * 12; @@ -1901,7 +1901,7 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1ei); ALL_CINT1E(int1e_spgnucsp) //ALL_CINT1E_FORTRAN_(cint1e_spgnucsp) /* */ -static void CINTgout1e_int1e_spgsa01(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { +void CINTgout1e_int1e_spgsa01(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); int nf = envs->nf; int nfc = nf * 36; diff --git a/src/autocode/intor4.c b/src/autocode/intor4.c index cd9862c..c572bc8 100644 --- a/src/autocode/intor4.c +++ b/src/autocode/intor4.c @@ -34,7 +34,7 @@ #include "c2f.h" /* : i,j \in electron 1; k,l \in electron 2 * = (SIGMA DOT P i SIGMA DOT P j|R12 |k l) */ -static void CINTgout2e_int2e_spsp1(double *RESTRICT gout, +void CINTgout2e_int2e_spsp1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 4; @@ -171,7 +171,7 @@ r1 = + rs[6] - rs[2]; GOUT_SCATTER(gout, n*4+1, r1); r1 = + rs[1] - rs[3]; GOUT_SCATTER(gout, n*4+2, r1); r1 = + rs[0] + rs[4] + rs[8]; GOUT_SCATTER(gout, n*4+3, r1); }} -static void CINTgout2e_int2e_spsp1_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_spsp1_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -240,7 +240,7 @@ ALL_CINT(int2e_spsp1) //ALL_CINT_FORTRAN_(cint2e_spsp1) /* : i,j \in electron 1; k,l \in electron 2 * = (SIGMA DOT P i SIGMA DOT P j|R12 |SIGMA DOT P k SIGMA DOT P l) */ -static void CINTgout2e_int2e_spsp1spsp2(double *RESTRICT gout, +void CINTgout2e_int2e_spsp1spsp2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 16; @@ -385,7 +385,7 @@ r1 = + rs[54] - rs[18] + rs[58] - rs[22] + rs[62] - rs[26]; GOUT_SCATTER(gout, n r1 = + rs[9] - rs[27] + rs[13] - rs[31] + rs[17] - rs[35]; GOUT_SCATTER(gout, n*16+14, r1); r1 = + rs[0] + rs[36] + rs[72] + rs[4] + rs[40] + rs[76] + rs[8] + rs[44] + rs[80]; GOUT_SCATTER(gout, n*16+15, r1); }} -static void CINTgout2e_int2e_spsp1spsp2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_spsp1spsp2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -562,7 +562,7 @@ ALL_CINT(int2e_spsp1spsp2) //ALL_CINT_FORTRAN_(cint2e_spsp1spsp2) /* : i,j \in electron 1; k,l \in electron 2 * = (SIGMA DOT R i SIGMA DOT R j|R12 |k l) */ -static void CINTgout2e_int2e_srsr1(double *RESTRICT gout, +void CINTgout2e_int2e_srsr1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 4; @@ -699,7 +699,7 @@ r1 = + rs[6] - rs[2]; GOUT_SCATTER(gout, n*4+1, r1); r1 = + rs[1] - rs[3]; GOUT_SCATTER(gout, n*4+2, r1); r1 = + rs[0] + rs[4] + rs[8]; GOUT_SCATTER(gout, n*4+3, r1); }} -static void CINTgout2e_int2e_srsr1_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_srsr1_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -768,7 +768,7 @@ ALL_CINT(int2e_srsr1) //ALL_CINT_FORTRAN_(cint2e_srsr1) /* : i,j \in electron 1; k,l \in electron 2 * = (SIGMA DOT R i SIGMA DOT R j|R12 |SIGMA DOT R k SIGMA DOT R l) */ -static void CINTgout2e_int2e_srsr1srsr2(double *RESTRICT gout, +void CINTgout2e_int2e_srsr1srsr2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 16; @@ -913,7 +913,7 @@ r1 = + rs[54] - rs[18] + rs[58] - rs[22] + rs[62] - rs[26]; GOUT_SCATTER(gout, n r1 = + rs[9] - rs[27] + rs[13] - rs[31] + rs[17] - rs[35]; GOUT_SCATTER(gout, n*16+14, r1); r1 = + rs[0] + rs[36] + rs[72] + rs[4] + rs[40] + rs[76] + rs[8] + rs[44] + rs[80]; GOUT_SCATTER(gout, n*16+15, r1); }} -static void CINTgout2e_int2e_srsr1srsr2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_srsr1srsr2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -1090,7 +1090,7 @@ ALL_CINT(int2e_srsr1srsr2) //ALL_CINT_FORTRAN_(cint2e_srsr1srsr2) /* : i,j \in electron 1; k,l \in electron 2 * = (RC CROSS SIGMA i SIGMA DOT P j|R12 |k l) */ -static void CINTgout2e_int2e_cg_sa10sp1(double *RESTRICT gout, +void CINTgout2e_int2e_cg_sa10sp1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 12; @@ -1239,7 +1239,7 @@ r1 = - rs[5]; GOUT_SCATTER(gout, n*12+9, r1); r1 = + rs[4] + rs[0]; GOUT_SCATTER(gout, n*12+10, r1); r1 = + rs[3] - rs[1]; GOUT_SCATTER(gout, n*12+11, r1); }} -static void CINTgout2e_int2e_cg_sa10sp1_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_cg_sa10sp1_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -1323,7 +1323,7 @@ ALL_CINT(int2e_cg_sa10sp1) //ALL_CINT_FORTRAN_(cint2e_cg_sa10sp1) /* : i,j \in electron 1; k,l \in electron 2 * = (RC CROSS SIGMA i SIGMA DOT P j|R12 |SIGMA DOT P k SIGMA DOT P l) */ -static void CINTgout2e_int2e_cg_sa10sp1spsp2(double *RESTRICT gout, +void CINTgout2e_int2e_cg_sa10sp1spsp2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 48; @@ -1504,7 +1504,7 @@ r1 = - rs[45] - rs[49] - rs[53]; GOUT_SCATTER(gout, n*48+45, r1); r1 = + rs[36] + rs[0] + rs[40] + rs[4] + rs[44] + rs[8]; GOUT_SCATTER(gout, n*48+46, r1); r1 = + rs[27] - rs[9] + rs[31] - rs[13] + rs[35] - rs[17]; GOUT_SCATTER(gout, n*48+47, r1); }} -static void CINTgout2e_int2e_cg_sa10sp1spsp2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_cg_sa10sp1spsp2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -1720,7 +1720,7 @@ ALL_CINT(int2e_cg_sa10sp1spsp2) //ALL_CINT_FORTRAN_(cint2e_cg_sa10sp1spsp2) /* : i,j \in electron 1; k,l \in electron 2 * = (R CROSS SIGMA i SIGMA DOT P j|R12 |k l) */ -static void CINTgout2e_int2e_giao_sa10sp1(double *RESTRICT gout, +void CINTgout2e_int2e_giao_sa10sp1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 12; @@ -1865,7 +1865,7 @@ r1 = - rs[5]; GOUT_SCATTER(gout, n*12+9, r1); r1 = + rs[4] + rs[0]; GOUT_SCATTER(gout, n*12+10, r1); r1 = + rs[3] - rs[1]; GOUT_SCATTER(gout, n*12+11, r1); }} -static void CINTgout2e_int2e_giao_sa10sp1_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_giao_sa10sp1_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -1945,7 +1945,7 @@ ALL_CINT(int2e_giao_sa10sp1) //ALL_CINT_FORTRAN_(cint2e_giao_sa10sp1) /* : i,j \in electron 1; k,l \in electron 2 * = (R CROSS SIGMA i SIGMA DOT P j|R12 |SIGMA DOT P k SIGMA DOT P l) */ -static void CINTgout2e_int2e_giao_sa10sp1spsp2(double *RESTRICT gout, +void CINTgout2e_int2e_giao_sa10sp1spsp2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 48; @@ -2122,7 +2122,7 @@ r1 = - rs[45] - rs[49] - rs[53]; GOUT_SCATTER(gout, n*48+45, r1); r1 = + rs[36] + rs[0] + rs[40] + rs[4] + rs[44] + rs[8]; GOUT_SCATTER(gout, n*48+46, r1); r1 = + rs[27] - rs[9] + rs[31] - rs[13] + rs[35] - rs[17]; GOUT_SCATTER(gout, n*48+47, r1); }} -static void CINTgout2e_int2e_giao_sa10sp1spsp2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_giao_sa10sp1spsp2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -2334,7 +2334,7 @@ ALL_CINT(int2e_giao_sa10sp1spsp2) //ALL_CINT_FORTRAN_(cint2e_giao_sa10sp1spsp2) /* : i,j \in electron 1; k,l \in electron 2 * = (G i j|R12 |k l) */ -static void CINTgout2e_int2e_g1(double *RESTRICT gout, +void CINTgout2e_int2e_g1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 3; @@ -2408,7 +2408,7 @@ r1 = + MM_SET1(c[1])*rs[2] - MM_SET1(c[2])*rs[1]; GOUT_SCATTER(gout, n*3+0, r1); r1 = + MM_SET1(c[2])*rs[0] - MM_SET1(c[0])*rs[2]; GOUT_SCATTER(gout, n*3+1, r1); r1 = + MM_SET1(c[0])*rs[1] - MM_SET1(c[1])*rs[0]; GOUT_SCATTER(gout, n*3+2, r1); }} -static void CINTgout2e_int2e_g1_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_g1_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -2535,7 +2535,7 @@ ALL_CINT(int2e_g1) //ALL_CINT_FORTRAN_(cint2e_g1) /* : i,j \in electron 1; k,l \in electron 2 * = (G SIGMA DOT P i SIGMA DOT P j|R12 |k l) */ -static void CINTgout2e_int2e_spgsp1(double *RESTRICT gout, +void CINTgout2e_int2e_spgsp1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 12; @@ -2614,7 +2614,7 @@ r1 = + MM_SET1(c[0])*rs[21] - MM_SET1(c[1])*rs[18] - MM_SET1(c[0])*rs[5] + MM_SE r1 = + MM_SET1(c[0])*rs[4] - MM_SET1(c[1])*rs[1] - MM_SET1(c[0])*rs[12] + MM_SET1(c[1])*rs[9]; GOUT_SCATTER(gout, n*12+10, r1); r1 = + MM_SET1(c[0])*rs[3] - MM_SET1(c[1])*rs[0] + MM_SET1(c[0])*rs[13] - MM_SET1(c[1])*rs[10] + MM_SET1(c[0])*rs[23] - MM_SET1(c[1])*rs[20]; GOUT_SCATTER(gout, n*12+11, r1); }} -static void CINTgout2e_int2e_spgsp1_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_spgsp1_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -2764,7 +2764,7 @@ ALL_CINT(int2e_spgsp1) //ALL_CINT_FORTRAN_(cint2e_spgsp1) /* : i,j \in electron 1; k,l \in electron 2 * = (G i j|R12 |SIGMA DOT P k SIGMA DOT P l) */ -static void CINTgout2e_int2e_g1spsp2(double *RESTRICT gout, +void CINTgout2e_int2e_g1spsp2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 12; @@ -2843,7 +2843,7 @@ r1 = + MM_SET1(c[0])*rs[15] - MM_SET1(c[1])*rs[6] - MM_SET1(c[0])*rs[11] + MM_SE r1 = + MM_SET1(c[0])*rs[10] - MM_SET1(c[1])*rs[1] - MM_SET1(c[0])*rs[12] + MM_SET1(c[1])*rs[3]; GOUT_SCATTER(gout, n*12+10, r1); r1 = + MM_SET1(c[0])*rs[9] - MM_SET1(c[1])*rs[0] + MM_SET1(c[0])*rs[13] - MM_SET1(c[1])*rs[4] + MM_SET1(c[0])*rs[17] - MM_SET1(c[1])*rs[8]; GOUT_SCATTER(gout, n*12+11, r1); }} -static void CINTgout2e_int2e_g1spsp2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_g1spsp2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -2993,7 +2993,7 @@ ALL_CINT(int2e_g1spsp2) //ALL_CINT_FORTRAN_(cint2e_g1spsp2) /* : i,j \in electron 1; k,l \in electron 2 * = (G SIGMA DOT P i SIGMA DOT P j|R12 |SIGMA DOT P k SIGMA DOT P l) */ -static void CINTgout2e_int2e_spgsp1spsp2(double *RESTRICT gout, +void CINTgout2e_int2e_spgsp1spsp2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 48; @@ -3372,7 +3372,7 @@ r1 = + MM_SET1(c[0])*rs[189] - MM_SET1(c[1])*rs[162] - MM_SET1(c[0])*rs[45] + MM r1 = + MM_SET1(c[0])*rs[36] - MM_SET1(c[1])*rs[9] - MM_SET1(c[0])*rs[108] + MM_SET1(c[1])*rs[81] + MM_SET1(c[0])*rs[40] - MM_SET1(c[1])*rs[13] - MM_SET1(c[0])*rs[112] + MM_SET1(c[1])*rs[85] + MM_SET1(c[0])*rs[44] - MM_SET1(c[1])*rs[17] - MM_SET1(c[0])*rs[116] + MM_SET1(c[1])*rs[89]; GOUT_SCATTER(gout, n*48+46, r1); r1 = + MM_SET1(c[0])*rs[27] - MM_SET1(c[1])*rs[0] + MM_SET1(c[0])*rs[117] - MM_SET1(c[1])*rs[90] + MM_SET1(c[0])*rs[207] - MM_SET1(c[1])*rs[180] + MM_SET1(c[0])*rs[31] - MM_SET1(c[1])*rs[4] + MM_SET1(c[0])*rs[121] - MM_SET1(c[1])*rs[94] + MM_SET1(c[0])*rs[211] - MM_SET1(c[1])*rs[184] + MM_SET1(c[0])*rs[35] - MM_SET1(c[1])*rs[8] + MM_SET1(c[0])*rs[125] - MM_SET1(c[1])*rs[98] + MM_SET1(c[0])*rs[215] - MM_SET1(c[1])*rs[188]; GOUT_SCATTER(gout, n*48+47, r1); }} -static void CINTgout2e_int2e_spgsp1spsp2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_spgsp1spsp2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -3822,7 +3822,7 @@ ALL_CINT(int2e_spgsp1spsp2) //ALL_CINT_FORTRAN_(cint2e_spgsp1spsp2) /* : i,j \in electron 1; k,l \in electron 2 * = (P* i DOT P j|R12 |k l) */ -static void CINTgout2e_int2e_pp1(double *RESTRICT gout, +void CINTgout2e_int2e_pp1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 1; @@ -3956,7 +3956,7 @@ rs[8] += MM_LOAD(g0+(ix+i)*SIMDD) * MM_LOAD(g0+(iy+i)*SIMDD) * MM_LOAD(g3+(iz+i) } break;} r1 = + rs[0] + rs[4] + rs[8]; GOUT_SCATTER(gout, n*1+0, r1); }} -static void CINTgout2e_int2e_pp1_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_pp1_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -4022,7 +4022,7 @@ ALL_CINT(int2e_pp1) //ALL_CINT_FORTRAN_(cint2e_pp1) /* : i,j \in electron 1; k,l \in electron 2 * = (i j|R12 |P* k DOT P l) */ -static void CINTgout2e_int2e_pp2(double *RESTRICT gout, +void CINTgout2e_int2e_pp2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 1; @@ -4156,7 +4156,7 @@ rs[8] += MM_LOAD(g0+(ix+i)*SIMDD) * MM_LOAD(g0+(iy+i)*SIMDD) * MM_LOAD(g3+(iz+i) } break;} r1 = + rs[0] + rs[4] + rs[8]; GOUT_SCATTER(gout, n*1+0, r1); }} -static void CINTgout2e_int2e_pp2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_pp2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; @@ -4222,7 +4222,7 @@ ALL_CINT(int2e_pp2) //ALL_CINT_FORTRAN_(cint2e_pp2) /* : i,j \in electron 1; k,l \in electron 2 * = (P* i DOT P j|R12 |P* k DOT P l) */ -static void CINTgout2e_int2e_pp1pp2(double *RESTRICT gout, +void CINTgout2e_int2e_pp1pp2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nfc = nf * 1; @@ -4352,7 +4352,7 @@ rs[80] += MM_LOAD(g0+(ix+i)*SIMDD) * MM_LOAD(g0+(iy+i)*SIMDD) * MM_LOAD(g15+(iz+ } r1 = + rs[0] + rs[36] + rs[72] + rs[4] + rs[40] + rs[76] + rs[8] + rs[44] + rs[80]; GOUT_SCATTER(gout, n*1+0, r1); }} -static void CINTgout2e_int2e_pp1pp2_simd1(double *RESTRICT gout, +void CINTgout2e_int2e_pp1pp2_simd1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { int nf = envs->nf; int nrys_roots = envs->nrys_roots; diff --git a/src/cint2e_f12.c b/src/cint2e_f12.c index db36518..38ece70 100644 --- a/src/cint2e_f12.c +++ b/src/cint2e_f12.c @@ -71,3 +71,45 @@ void c##NAME##_sph_optimizer(CINTOpt **opt, int *atm, int natm, \ ALL_CINT(int2e_yp) ALL_CINT(int2e_stg) + + + +/* + * ((NABLA i) j| F12 |k l) + */ +void CINTgout2e_int2e_ip1(double *RESTRICT gout, + double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs); +void CINTgout2e_int2e_ip1_simd1(double *RESTRICT gout, + double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs); + +void int2e_yp_ip1_optimizer(CINTOpt **opt, int *atm, int natm, + int *bas, int nbas, double *env) { + int ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; + CINTall_2e_stg_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +int int2e_yp_ip1_sph(double *out, int *dims, int *shls, int *atm, int natm, + int *bas, int nbas, double *env, CINTOpt *opt, double *cache) { + int ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; + CINTEnvVars envs; + CINTinit_int2e_yp_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + envs.f_gout = &CINTgout2e_int2e_ip1; + envs.f_gout_simd1 = &CINTgout2e_int2e_ip1_simd1; + return CINT2e_spheric_drv(out, dims, &envs, opt, cache); +} +ALL_CINT(int2e_yp_ip1) + +void int2e_stg_ip1_optimizer(CINTOpt **opt, int *atm, int natm, + int *bas, int nbas, double *env) { + int ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; + CINTall_2e_stg_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +int int2e_stg_ip1_sph(double *out, int *dims, int *shls, int *atm, int natm, + int *bas, int nbas, double *env, CINTOpt *opt, double *cache) { + int ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; + CINTEnvVars envs; + CINTinit_int2e_stg_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + envs.f_gout = &CINTgout2e_int2e_ip1; + envs.f_gout_simd1 = &CINTgout2e_int2e_ip1_simd1; + return CINT2e_spheric_drv(out, dims, &envs, opt, cache); +} +ALL_CINT(int2e_stg_ip1) diff --git a/src/g1e.h b/src/g1e.h index ecf9b55..1619b76 100644 --- a/src/g1e.h +++ b/src/g1e.h @@ -102,6 +102,7 @@ void CINTg2c_index_xyz(int *idx, CINTEnvVars *envs); void CINTg1e_ovlp(double *g, CINTEnvVars *envs, int count); void CINTg1e_nuc(double *g, CINTEnvVars *envs, int count, int nuc_id); void CINTg3c1e_ovlp(double *g, CINTEnvVars *envs, int count); +void CINTg3c1e_nuc(double *g, CINTEnvVars *envs, int count, int nuc_id); double CINTnuc_mod(double aij, int nuc_id, int *atm, double *env); void CINTnabla1i_1e(double *f, double *g,