From 7c58cb11082726d07e02e4e634d391dc987190de Mon Sep 17 00:00:00 2001 From: MarcusTL12 Date: Wed, 11 May 2022 15:05:45 +0200 Subject: [PATCH 1/2] Fixed calls to fortran interface macros --- scripts/gen-code.cl | 10 +++--- src/autocode/breit1.c | 16 ++++----- src/autocode/deriv3.c | 8 ++--- src/autocode/dkb.c | 22 ++++++------- src/autocode/gaunt1.c | 14 ++++---- src/autocode/grad1.c | 20 ++++++------ src/autocode/grad2.c | 16 ++++----- src/autocode/hess.c | 46 +++++++++++++------------- src/autocode/int3c1e.c | 4 +-- src/autocode/int3c2e.c | 32 +++++++++--------- src/autocode/intor1.c | 74 +++++++++++++++++++++--------------------- src/autocode/intor2.c | 20 ++++++------ src/autocode/intor3.c | 46 +++++++++++++------------- src/autocode/intor4.c | 30 ++++++++--------- src/breit.c | 4 +-- src/c2f.c | 4 +-- src/cint1e_a.c | 4 +-- src/cint2c2e.c | 2 +- src/cint3c1e.c | 2 +- src/cint3c1e_a.c | 6 ++-- src/cint3c2e.c | 2 +- 21 files changed, 191 insertions(+), 191 deletions(-) diff --git a/scripts/gen-code.cl b/scripts/gen-code.cl index 7352bf6..241d98a 100644 --- a/scripts/gen-code.cl +++ b/scripts/gen-code.cl @@ -662,7 +662,7 @@ return 0; }~%"))) } // ~a_spinor~%" (name-c2sor "1e" 'spinor sf ts) intname))) ;;; int1e -> cint1e (format fout "ALL_CINT1E(~a)~%" intname) - (format fout "//ALL_CINT1E_FORTRAN_(c~a)~%" intname)) + (format fout "ALL_CINT1E_FORTRAN_(~a)~%" intname)) ;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; (defun dump-declare-giao-ijkl (fout opi opj opk opl) @@ -1068,7 +1068,7 @@ return 0; }~%"))) } // ~a_spinor~%" (name-c2sor "2e1" 'spinor sf1 ts1) (name-c2sor "2e2" 'spinor sf2 ts2) intname))) ;;; int2e -> cint2e (format fout "ALL_CINT(~a)~%" intname) - (format fout "//ALL_CINT_FORTRAN_(c~a)~%" intname)) + (format fout "ALL_CINT_FORTRAN_(~a)~%" intname)) (defun gen-code-gout3c2e-avx (fout intname raw-infix flat-script) @@ -1278,7 +1278,7 @@ return 0; }~%"))) } // ~a_spinor~%" (name-c2sor "3c2e1" 'spinor sf1 ts1) intname))) ;;; int2e -> cint2e (format fout "ALL_CINT(~a)~%" intname) - (format fout "//ALL_CINT_FORTRAN_(c~a)~%" intname)) + (format fout "ALL_CINT_FORTRAN_(~a)~%" intname)) (defun gen-code-gout2c2e-avx (fout intname raw-infix flat-script) @@ -1435,7 +1435,7 @@ int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *opt, double *cache }~%" (name-c2sor "1e" 'spinor sf1 ts1) intname))) ;;; int2e -> cint2e (format fout "ALL_CINT(~a)~%" intname) - (format fout "//ALL_CINT_FORTRAN_(c~a)~%" intname)) + (format fout "ALL_CINT_FORTRAN_(~a)~%" intname)) (defun gen-code-gout3c1e (fout intname raw-infix flat-script) @@ -1700,7 +1700,7 @@ return 0; }~%"))) (format fout "return CINT3c1e_spinor_drv(out, dims, &envs, opt, cache, ~a); } // ~a_spinor~%" (name-c2sor "3c2e1" 'spinor sf ts) intname))) (format fout "ALL_CINT(~a)~%" intname) - (format fout "//ALL_CINT_FORTRAN_(c~a)~%" intname)) + (format fout "ALL_CINT_FORTRAN_(~a)~%" intname)) ;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; diff --git a/src/autocode/breit1.c b/src/autocode/breit1.c index e21fbe3..9fe15f9 100644 --- a/src/autocode/breit1.c +++ b/src/autocode/breit1.c @@ -365,7 +365,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_gauge_r1_ssp1ssp2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1i, &c2s_si_2e2i); } // int2e_gauge_r1_ssp1ssp2_spinor ALL_CINT(int2e_gauge_r1_ssp1ssp2) -//ALL_CINT_FORTRAN_(cint2e_gauge_r1_ssp1ssp2) +ALL_CINT_FORTRAN_(int2e_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) */ void CINTgout2e_int2e_gauge_r1_ssp1sps2(double *RESTRICT gout, @@ -697,7 +697,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_gauge_r1_ssp1sps2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1i, &c2s_si_2e2i); } // int2e_gauge_r1_ssp1sps2_spinor ALL_CINT(int2e_gauge_r1_ssp1sps2) -//ALL_CINT_FORTRAN_(cint2e_gauge_r1_ssp1sps2) +ALL_CINT_FORTRAN_(int2e_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) */ void CINTgout2e_int2e_gauge_r1_sps1ssp2(double *RESTRICT gout, @@ -1029,7 +1029,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_gauge_r1_sps1ssp2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1i, &c2s_si_2e2i); } // int2e_gauge_r1_sps1ssp2_spinor ALL_CINT(int2e_gauge_r1_sps1ssp2) -//ALL_CINT_FORTRAN_(cint2e_gauge_r1_sps1ssp2) +ALL_CINT_FORTRAN_(int2e_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) */ void CINTgout2e_int2e_gauge_r1_sps1sps2(double *RESTRICT gout, @@ -1361,7 +1361,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_gauge_r1_sps1sps2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1i, &c2s_si_2e2i); } // int2e_gauge_r1_sps1sps2_spinor ALL_CINT(int2e_gauge_r1_sps1sps2) -//ALL_CINT_FORTRAN_(cint2e_gauge_r1_sps1sps2) +ALL_CINT_FORTRAN_(int2e_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) */ void CINTgout2e_int2e_gauge_r2_ssp1ssp2(double *RESTRICT gout, @@ -1701,7 +1701,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_gauge_r2_ssp1ssp2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1i, &c2s_si_2e2i); } // int2e_gauge_r2_ssp1ssp2_spinor ALL_CINT(int2e_gauge_r2_ssp1ssp2) -//ALL_CINT_FORTRAN_(cint2e_gauge_r2_ssp1ssp2) +ALL_CINT_FORTRAN_(int2e_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) */ void CINTgout2e_int2e_gauge_r2_ssp1sps2(double *RESTRICT gout, @@ -2041,7 +2041,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_gauge_r2_ssp1sps2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1i, &c2s_si_2e2i); } // int2e_gauge_r2_ssp1sps2_spinor ALL_CINT(int2e_gauge_r2_ssp1sps2) -//ALL_CINT_FORTRAN_(cint2e_gauge_r2_ssp1sps2) +ALL_CINT_FORTRAN_(int2e_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) */ void CINTgout2e_int2e_gauge_r2_sps1ssp2(double *RESTRICT gout, @@ -2381,7 +2381,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_gauge_r2_sps1ssp2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1i, &c2s_si_2e2i); } // int2e_gauge_r2_sps1ssp2_spinor ALL_CINT(int2e_gauge_r2_sps1ssp2) -//ALL_CINT_FORTRAN_(cint2e_gauge_r2_sps1ssp2) +ALL_CINT_FORTRAN_(int2e_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) */ void CINTgout2e_int2e_gauge_r2_sps1sps2(double *RESTRICT gout, @@ -2721,4 +2721,4 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_gauge_r2_sps1sps2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1i, &c2s_si_2e2i); } // int2e_gauge_r2_sps1sps2_spinor ALL_CINT(int2e_gauge_r2_sps1sps2) -//ALL_CINT_FORTRAN_(cint2e_gauge_r2_sps1sps2) +ALL_CINT_FORTRAN_(int2e_gauge_r2_sps1sps2) diff --git a/src/autocode/deriv3.c b/src/autocode/deriv3.c index 87c5fc7..ceb64af 100644 --- a/src/autocode/deriv3.c +++ b/src/autocode/deriv3.c @@ -155,7 +155,7 @@ envs.f_gout = &CINTgout1e_int1e_ipipipnuc; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_ipipipnuc_spinor ALL_CINT1E(int1e_ipipipnuc) -//ALL_CINT1E_FORTRAN_(cint1e_ipipipnuc) +ALL_CINT1E_FORTRAN_(int1e_ipipipnuc) /* */ void CINTgout1e_int1e_ipipiprinv(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); @@ -272,7 +272,7 @@ envs.f_gout = &CINTgout1e_int1e_ipipiprinv; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_ipipiprinv_spinor ALL_CINT1E(int1e_ipipiprinv) -//ALL_CINT1E_FORTRAN_(cint1e_ipipiprinv) +ALL_CINT1E_FORTRAN_(int1e_ipipiprinv) /* */ void CINTgout1e_int1e_ipipnucip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; @@ -394,7 +394,7 @@ envs.f_gout = &CINTgout1e_int1e_ipipnucip; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_ipipnucip_spinor ALL_CINT1E(int1e_ipipnucip) -//ALL_CINT1E_FORTRAN_(cint1e_ipipnucip) +ALL_CINT1E_FORTRAN_(int1e_ipipnucip) /* */ void CINTgout1e_int1e_ipiprinvip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); @@ -511,4 +511,4 @@ envs.f_gout = &CINTgout1e_int1e_ipiprinvip; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_ipiprinvip_spinor ALL_CINT1E(int1e_ipiprinvip) -//ALL_CINT1E_FORTRAN_(cint1e_ipiprinvip) +ALL_CINT1E_FORTRAN_(int1e_ipiprinvip) diff --git a/src/autocode/dkb.c b/src/autocode/dkb.c index 46f50b8..e09b952 100644 --- a/src/autocode/dkb.c +++ b/src/autocode/dkb.c @@ -123,7 +123,7 @@ envs.f_gout = &CINTgout1e_int1e_spspsp; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); } // int1e_spspsp_spinor ALL_CINT1E(int1e_spspsp) -//ALL_CINT1E_FORTRAN_(cint1e_spspsp) +ALL_CINT1E_FORTRAN_(int1e_spspsp) /* */ void CINTgout1e_int1e_spnuc(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; @@ -185,7 +185,7 @@ envs.f_gout = &CINTgout1e_int1e_spnuc; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); } // int1e_spnuc_spinor ALL_CINT1E(int1e_spnuc) -//ALL_CINT1E_FORTRAN_(cint1e_spnuc) +ALL_CINT1E_FORTRAN_(int1e_spnuc) /* : i,j \in electron 1; k,l \in electron 2 * = (SIGMA DOT P i j|R12 |k l) */ void CINTgout2e_int2e_spv1(double *RESTRICT gout, @@ -333,7 +333,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_spv1_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_sf_2e2); } // int2e_spv1_spinor ALL_CINT(int2e_spv1) -//ALL_CINT_FORTRAN_(cint2e_spv1) +ALL_CINT_FORTRAN_(int2e_spv1) /* : i,j \in electron 1; k,l \in electron 2 * = (i SIGMA DOT P j|R12 |k l) */ void CINTgout2e_int2e_vsp1(double *RESTRICT gout, @@ -481,7 +481,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_vsp1_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_sf_2e2); } // int2e_vsp1_spinor ALL_CINT(int2e_vsp1) -//ALL_CINT_FORTRAN_(cint2e_vsp1) +ALL_CINT_FORTRAN_(int2e_vsp1) /* : i,j \in electron 1; k,l \in electron 2 * = (i j|R12 |SIGMA DOT P k SIGMA DOT P l) */ void CINTgout2e_int2e_spsp2(double *RESTRICT gout, @@ -687,7 +687,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_spsp2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_si_2e2); } // int2e_spsp2_spinor ALL_CINT(int2e_spsp2) -//ALL_CINT_FORTRAN_(cint2e_spsp2) +ALL_CINT_FORTRAN_(int2e_spsp2) /* : i,j \in electron 1; k,l \in electron 2 * = (SIGMA DOT P i j|R12 |SIGMA DOT P k l) */ void CINTgout2e_int2e_spv1spv2(double *RESTRICT gout, @@ -917,7 +917,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_spv1spv2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_si_2e2); } // int2e_spv1spv2_spinor ALL_CINT(int2e_spv1spv2) -//ALL_CINT_FORTRAN_(cint2e_spv1spv2) +ALL_CINT_FORTRAN_(int2e_spv1spv2) /* : i,j \in electron 1; k,l \in electron 2 * = (i SIGMA DOT P j|R12 |SIGMA DOT P k l) */ void CINTgout2e_int2e_vsp1spv2(double *RESTRICT gout, @@ -1147,7 +1147,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_vsp1spv2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_si_2e2); } // int2e_vsp1spv2_spinor ALL_CINT(int2e_vsp1spv2) -//ALL_CINT_FORTRAN_(cint2e_vsp1spv2) +ALL_CINT_FORTRAN_(int2e_vsp1spv2) /* : i,j \in electron 1; k,l \in electron 2 * = (SIGMA DOT P i j|R12 |k SIGMA DOT P l) */ void CINTgout2e_int2e_spv1vsp2(double *RESTRICT gout, @@ -1377,7 +1377,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_spv1vsp2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_si_2e2); } // int2e_spv1vsp2_spinor ALL_CINT(int2e_spv1vsp2) -//ALL_CINT_FORTRAN_(cint2e_spv1vsp2) +ALL_CINT_FORTRAN_(int2e_spv1vsp2) /* : i,j \in electron 1; k,l \in electron 2 * = (i SIGMA DOT P j|R12 |k SIGMA DOT P l) */ void CINTgout2e_int2e_vsp1vsp2(double *RESTRICT gout, @@ -1607,7 +1607,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_vsp1vsp2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_si_2e2); } // int2e_vsp1vsp2_spinor ALL_CINT(int2e_vsp1vsp2) -//ALL_CINT_FORTRAN_(cint2e_vsp1vsp2) +ALL_CINT_FORTRAN_(int2e_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) */ void CINTgout2e_int2e_spv1spsp2(double *RESTRICT gout, @@ -1789,7 +1789,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_spv1spsp2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_si_2e2); } // int2e_spv1spsp2_spinor ALL_CINT(int2e_spv1spsp2) -//ALL_CINT_FORTRAN_(cint2e_spv1spsp2) +ALL_CINT_FORTRAN_(int2e_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) */ void CINTgout2e_int2e_vsp1spsp2(double *RESTRICT gout, @@ -1971,4 +1971,4 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_vsp1spsp2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_si_2e2); } // int2e_vsp1spsp2_spinor ALL_CINT(int2e_vsp1spsp2) -//ALL_CINT_FORTRAN_(cint2e_vsp1spsp2) +ALL_CINT_FORTRAN_(int2e_vsp1spsp2) diff --git a/src/autocode/gaunt1.c b/src/autocode/gaunt1.c index a248734..c4f9fb2 100644 --- a/src/autocode/gaunt1.c +++ b/src/autocode/gaunt1.c @@ -265,7 +265,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_ssp1ssp2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1i, &c2s_si_2e2i); } // int2e_ssp1ssp2_spinor ALL_CINT(int2e_ssp1ssp2) -//ALL_CINT_FORTRAN_(cint2e_ssp1ssp2) +ALL_CINT_FORTRAN_(int2e_ssp1ssp2) /* : i,j \in electron 1; k,l \in electron 2 * = (i SIGMA DOT P j|GAUNT |SIGMA DOT P k l) */ void CINTgout2e_int2e_ssp1sps2(double *RESTRICT gout, @@ -497,7 +497,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_ssp1sps2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1i, &c2s_si_2e2i); } // int2e_ssp1sps2_spinor ALL_CINT(int2e_ssp1sps2) -//ALL_CINT_FORTRAN_(cint2e_ssp1sps2) +ALL_CINT_FORTRAN_(int2e_ssp1sps2) /* : i,j \in electron 1; k,l \in electron 2 * = (SIGMA DOT P i j|GAUNT |k SIGMA DOT P l) */ void CINTgout2e_int2e_sps1ssp2(double *RESTRICT gout, @@ -729,7 +729,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_sps1ssp2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1i, &c2s_si_2e2i); } // int2e_sps1ssp2_spinor ALL_CINT(int2e_sps1ssp2) -//ALL_CINT_FORTRAN_(cint2e_sps1ssp2) +ALL_CINT_FORTRAN_(int2e_sps1ssp2) /* : i,j \in electron 1; k,l \in electron 2 * = (SIGMA DOT P i j|GAUNT |SIGMA DOT P k l) */ void CINTgout2e_int2e_sps1sps2(double *RESTRICT gout, @@ -961,7 +961,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_sps1sps2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1i, &c2s_si_2e2i); } // int2e_sps1sps2_spinor ALL_CINT(int2e_sps1sps2) -//ALL_CINT_FORTRAN_(cint2e_sps1sps2) +ALL_CINT_FORTRAN_(int2e_sps1sps2) /* : i,j \in electron 1; k,l \in electron 2 * = (RC CROSS SIGMA i j|GAUNT |k SIGMA DOT P l) */ void CINTgout2e_int2e_cg_ssa10ssp2(double *RESTRICT gout, @@ -1263,7 +1263,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_cg_ssa10ssp2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_si_2e2i); } // int2e_cg_ssa10ssp2_spinor ALL_CINT(int2e_cg_ssa10ssp2) -//ALL_CINT_FORTRAN_(cint2e_cg_ssa10ssp2) +ALL_CINT_FORTRAN_(int2e_cg_ssa10ssp2) /* : i,j \in electron 1; k,l \in electron 2 * = (R CROSS SIGMA i j|GAUNT |k SIGMA DOT P l) */ void CINTgout2e_int2e_giao_ssa10ssp2(double *RESTRICT gout, @@ -1557,7 +1557,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_giao_ssa10ssp2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_si_2e2i); } // int2e_giao_ssa10ssp2_spinor ALL_CINT(int2e_giao_ssa10ssp2) -//ALL_CINT_FORTRAN_(cint2e_giao_ssa10ssp2) +ALL_CINT_FORTRAN_(int2e_giao_ssa10ssp2) /* : i,j \in electron 1; k,l \in electron 2 * = (G i SIGMA DOT P j|GAUNT |k SIGMA DOT P l) */ void CINTgout2e_int2e_gssp1ssp2(double *RESTRICT gout, @@ -1858,4 +1858,4 @@ return 0; } return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_si_2e2i); } // int2e_gssp1ssp2_spinor ALL_CINT(int2e_gssp1ssp2) -//ALL_CINT_FORTRAN_(cint2e_gssp1ssp2) +ALL_CINT_FORTRAN_(int2e_gssp1ssp2) diff --git a/src/autocode/grad1.c b/src/autocode/grad1.c index e8d7fac..07c6efa 100644 --- a/src/autocode/grad1.c +++ b/src/autocode/grad1.c @@ -86,7 +86,7 @@ envs.f_gout = &CINTgout1e_int1e_ipovlp; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_ipovlp_spinor ALL_CINT1E(int1e_ipovlp) -//ALL_CINT1E_FORTRAN_(cint1e_ipovlp) +ALL_CINT1E_FORTRAN_(int1e_ipovlp) /* */ void CINTgout1e_int1e_ovlpip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -139,7 +139,7 @@ envs.f_gout = &CINTgout1e_int1e_ovlpip; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_ovlpip_spinor ALL_CINT1E(int1e_ovlpip) -//ALL_CINT1E_FORTRAN_(cint1e_ovlpip) +ALL_CINT1E_FORTRAN_(int1e_ovlpip) /* */ void CINTgout1e_int1e_ipkin(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -231,7 +231,7 @@ envs.common_factor *= 0.5; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_ipkin_spinor ALL_CINT1E(int1e_ipkin) -//ALL_CINT1E_FORTRAN_(cint1e_ipkin) +ALL_CINT1E_FORTRAN_(int1e_ipkin) /* */ void CINTgout1e_int1e_kinip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -323,7 +323,7 @@ envs.common_factor *= 0.5; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_kinip_spinor ALL_CINT1E(int1e_kinip) -//ALL_CINT1E_FORTRAN_(cint1e_kinip) +ALL_CINT1E_FORTRAN_(int1e_kinip) /* */ void CINTgout1e_int1e_ipnuc(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; @@ -385,7 +385,7 @@ envs.f_gout = &CINTgout1e_int1e_ipnuc; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_ipnuc_spinor ALL_CINT1E(int1e_ipnuc) -//ALL_CINT1E_FORTRAN_(cint1e_ipnuc) +ALL_CINT1E_FORTRAN_(int1e_ipnuc) /* */ void CINTgout1e_int1e_iprinv(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); @@ -442,7 +442,7 @@ envs.f_gout = &CINTgout1e_int1e_iprinv; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_iprinv_spinor ALL_CINT1E(int1e_iprinv) -//ALL_CINT1E_FORTRAN_(cint1e_iprinv) +ALL_CINT1E_FORTRAN_(int1e_iprinv) /* */ void CINTgout1e_int1e_ipspnucsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; @@ -549,7 +549,7 @@ envs.f_gout = &CINTgout1e_int1e_ipspnucsp; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); } // int1e_ipspnucsp_spinor ALL_CINT1E(int1e_ipspnucsp) -//ALL_CINT1E_FORTRAN_(cint1e_ipspnucsp) +ALL_CINT1E_FORTRAN_(int1e_ipspnucsp) /* */ void CINTgout1e_int1e_ipsprinvsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); @@ -651,7 +651,7 @@ envs.f_gout = &CINTgout1e_int1e_ipsprinvsp; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); } // int1e_ipsprinvsp_spinor ALL_CINT1E(int1e_ipsprinvsp) -//ALL_CINT1E_FORTRAN_(cint1e_ipsprinvsp) +ALL_CINT1E_FORTRAN_(int1e_ipsprinvsp) /* */ void CINTgout1e_int1e_ippnucp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; @@ -749,7 +749,7 @@ envs.f_gout = &CINTgout1e_int1e_ippnucp; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_ippnucp_spinor ALL_CINT1E(int1e_ippnucp) -//ALL_CINT1E_FORTRAN_(cint1e_ippnucp) +ALL_CINT1E_FORTRAN_(int1e_ippnucp) /* */ void CINTgout1e_int1e_ipprinvp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); @@ -842,4 +842,4 @@ envs.f_gout = &CINTgout1e_int1e_ipprinvp; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_ipprinvp_spinor ALL_CINT1E(int1e_ipprinvp) -//ALL_CINT1E_FORTRAN_(cint1e_ipprinvp) +ALL_CINT1E_FORTRAN_(int1e_ipprinvp) diff --git a/src/autocode/grad2.c b/src/autocode/grad2.c index 8f284bf..5de69b3 100644 --- a/src/autocode/grad2.c +++ b/src/autocode/grad2.c @@ -179,7 +179,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_ip1_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2); } // int2e_ip1_spinor ALL_CINT(int2e_ip1) -//ALL_CINT_FORTRAN_(cint2e_ip1) +ALL_CINT_FORTRAN_(int2e_ip1) /* : i,j \in electron 1; k,l \in electron 2 * = (i j|R12 |NABLA k l) */ void CINTgout2e_int2e_ip2(double *RESTRICT gout, @@ -325,7 +325,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_ip2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2); } // int2e_ip2_spinor ALL_CINT(int2e_ip2) -//ALL_CINT_FORTRAN_(cint2e_ip2) +ALL_CINT_FORTRAN_(int2e_ip2) /* : i,j \in electron 1; k,l \in electron 2 * = (NABLA SIGMA DOT P i SIGMA DOT P j|R12 |k l) */ void CINTgout2e_int2e_ipspsp1(double *RESTRICT gout, @@ -499,7 +499,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_ipspsp1_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_sf_2e2); } // int2e_ipspsp1_spinor ALL_CINT(int2e_ipspsp1) -//ALL_CINT_FORTRAN_(cint2e_ipspsp1) +ALL_CINT_FORTRAN_(int2e_ipspsp1) /* : i,j \in electron 1; k,l \in electron 2 * = (NABLA i j|R12 |SIGMA DOT P k SIGMA DOT P l) */ void CINTgout2e_int2e_ip1spsp2(double *RESTRICT gout, @@ -673,7 +673,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_ip1spsp2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_si_2e2); } // int2e_ip1spsp2_spinor ALL_CINT(int2e_ip1spsp2) -//ALL_CINT_FORTRAN_(cint2e_ip1spsp2) +ALL_CINT_FORTRAN_(int2e_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) */ void CINTgout2e_int2e_ipspsp1spsp2(double *RESTRICT gout, @@ -1447,7 +1447,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_ipspsp1spsp2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_si_2e2); } // int2e_ipspsp1spsp2_spinor ALL_CINT(int2e_ipspsp1spsp2) -//ALL_CINT_FORTRAN_(cint2e_ipspsp1spsp2) +ALL_CINT_FORTRAN_(int2e_ipspsp1spsp2) /* : i,j \in electron 1; k,l \in electron 2 * = (NABLA SIGMA DOT R i SIGMA DOT R j|R12 |k l) */ void CINTgout2e_int2e_ipsrsr1(double *RESTRICT gout, @@ -1621,7 +1621,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_ipsrsr1_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_sf_2e2); } // int2e_ipsrsr1_spinor ALL_CINT(int2e_ipsrsr1) -//ALL_CINT_FORTRAN_(cint2e_ipsrsr1) +ALL_CINT_FORTRAN_(int2e_ipsrsr1) /* : i,j \in electron 1; k,l \in electron 2 * = (NABLA i j|R12 |SIGMA DOT R k SIGMA DOT R l) */ void CINTgout2e_int2e_ip1srsr2(double *RESTRICT gout, @@ -1795,7 +1795,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_ip1srsr2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_si_2e2); } // int2e_ip1srsr2_spinor ALL_CINT(int2e_ip1srsr2) -//ALL_CINT_FORTRAN_(cint2e_ip1srsr2) +ALL_CINT_FORTRAN_(int2e_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) */ void CINTgout2e_int2e_ipsrsr1srsr2(double *RESTRICT gout, @@ -2569,4 +2569,4 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_ipsrsr1srsr2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_si_2e2); } // int2e_ipsrsr1srsr2_spinor ALL_CINT(int2e_ipsrsr1srsr2) -//ALL_CINT_FORTRAN_(cint2e_ipsrsr1srsr2) +ALL_CINT_FORTRAN_(int2e_ipsrsr1srsr2) diff --git a/src/autocode/hess.c b/src/autocode/hess.c index a0b490e..13ce807 100644 --- a/src/autocode/hess.c +++ b/src/autocode/hess.c @@ -102,7 +102,7 @@ envs.f_gout = &CINTgout1e_int1e_ipipovlp; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_ipipovlp_spinor ALL_CINT1E(int1e_ipipovlp) -//ALL_CINT1E_FORTRAN_(cint1e_ipipovlp) +ALL_CINT1E_FORTRAN_(int1e_ipipovlp) /* */ void CINTgout1e_int1e_ipovlpip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -171,7 +171,7 @@ envs.f_gout = &CINTgout1e_int1e_ipovlpip; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_ipovlpip_spinor ALL_CINT1E(int1e_ipovlpip) -//ALL_CINT1E_FORTRAN_(cint1e_ipovlpip) +ALL_CINT1E_FORTRAN_(int1e_ipovlpip) /* */ void CINTgout1e_int1e_ipipkin(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -339,7 +339,7 @@ envs.common_factor *= 0.5; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_ipipkin_spinor ALL_CINT1E(int1e_ipipkin) -//ALL_CINT1E_FORTRAN_(cint1e_ipipkin) +ALL_CINT1E_FORTRAN_(int1e_ipipkin) /* */ void CINTgout1e_int1e_ipkinip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -507,7 +507,7 @@ envs.common_factor *= 0.5; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_ipkinip_spinor ALL_CINT1E(int1e_ipkinip) -//ALL_CINT1E_FORTRAN_(cint1e_ipkinip) +ALL_CINT1E_FORTRAN_(int1e_ipkinip) /* */ void CINTgout1e_int1e_ipipnuc(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; @@ -585,7 +585,7 @@ envs.f_gout = &CINTgout1e_int1e_ipipnuc; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_ipipnuc_spinor ALL_CINT1E(int1e_ipipnuc) -//ALL_CINT1E_FORTRAN_(cint1e_ipipnuc) +ALL_CINT1E_FORTRAN_(int1e_ipipnuc) /* */ void CINTgout1e_int1e_ipnucip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; @@ -663,7 +663,7 @@ envs.f_gout = &CINTgout1e_int1e_ipnucip; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_ipnucip_spinor ALL_CINT1E(int1e_ipnucip) -//ALL_CINT1E_FORTRAN_(cint1e_ipnucip) +ALL_CINT1E_FORTRAN_(int1e_ipnucip) /* */ void CINTgout1e_int1e_ipiprinv(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); @@ -736,7 +736,7 @@ envs.f_gout = &CINTgout1e_int1e_ipiprinv; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_ipiprinv_spinor ALL_CINT1E(int1e_ipiprinv) -//ALL_CINT1E_FORTRAN_(cint1e_ipiprinv) +ALL_CINT1E_FORTRAN_(int1e_ipiprinv) /* */ void CINTgout1e_int1e_iprinvip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); @@ -809,7 +809,7 @@ envs.f_gout = &CINTgout1e_int1e_iprinvip; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_iprinvip_spinor ALL_CINT1E(int1e_iprinvip) -//ALL_CINT1E_FORTRAN_(cint1e_iprinvip) +ALL_CINT1E_FORTRAN_(int1e_iprinvip) /* */ void CINTgout1e_int1e_ipipr(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -926,7 +926,7 @@ envs.f_gout = &CINTgout1e_int1e_ipipr; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_ipipr_spinor ALL_CINT1E(int1e_ipipr) -//ALL_CINT1E_FORTRAN_(cint1e_ipipr) +ALL_CINT1E_FORTRAN_(int1e_ipipr) /* */ void CINTgout1e_int1e_iprip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -1043,7 +1043,7 @@ envs.f_gout = &CINTgout1e_int1e_iprip; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_iprip_spinor ALL_CINT1E(int1e_iprip) -//ALL_CINT1E_FORTRAN_(cint1e_iprip) +ALL_CINT1E_FORTRAN_(int1e_iprip) /* : i,j \in electron 1; k,l \in electron 2 * = (NABLA NABLA i j|R12 |k l) */ void CINTgout2e_int2e_ipip1(double *RESTRICT gout, @@ -1259,7 +1259,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_ipip1_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2); } // int2e_ipip1_spinor ALL_CINT(int2e_ipip1) -//ALL_CINT_FORTRAN_(cint2e_ipip1) +ALL_CINT_FORTRAN_(int2e_ipip1) /* : i,j \in electron 1; k,l \in electron 2 * = (NABLA i NABLA j|R12 |k l) */ void CINTgout2e_int2e_ipvip1(double *RESTRICT gout, @@ -1475,7 +1475,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_ipvip1_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2); } // int2e_ipvip1_spinor ALL_CINT(int2e_ipvip1) -//ALL_CINT_FORTRAN_(cint2e_ipvip1) +ALL_CINT_FORTRAN_(int2e_ipvip1) /* : i,j \in electron 1; k,l \in electron 2 * = (NABLA i j|R12 |NABLA k l) */ void CINTgout2e_int2e_ip1ip2(double *RESTRICT gout, @@ -1691,7 +1691,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_ip1ip2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2); } // int2e_ip1ip2_spinor ALL_CINT(int2e_ip1ip2) -//ALL_CINT_FORTRAN_(cint2e_ip1ip2) +ALL_CINT_FORTRAN_(int2e_ip1ip2) /* */ void CINTgout1e_int1e_ipippnucp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; @@ -1865,7 +1865,7 @@ envs.f_gout = &CINTgout1e_int1e_ipippnucp; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_ipippnucp_spinor ALL_CINT1E(int1e_ipippnucp) -//ALL_CINT1E_FORTRAN_(cint1e_ipippnucp) +ALL_CINT1E_FORTRAN_(int1e_ipippnucp) /* */ void CINTgout1e_int1e_ippnucpip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; @@ -2039,7 +2039,7 @@ envs.f_gout = &CINTgout1e_int1e_ippnucpip; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_ippnucpip_spinor ALL_CINT1E(int1e_ippnucpip) -//ALL_CINT1E_FORTRAN_(cint1e_ippnucpip) +ALL_CINT1E_FORTRAN_(int1e_ippnucpip) /* */ void CINTgout1e_int1e_ipipprinvp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); @@ -2208,7 +2208,7 @@ envs.f_gout = &CINTgout1e_int1e_ipipprinvp; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_ipipprinvp_spinor ALL_CINT1E(int1e_ipipprinvp) -//ALL_CINT1E_FORTRAN_(cint1e_ipipprinvp) +ALL_CINT1E_FORTRAN_(int1e_ipipprinvp) /* */ void CINTgout1e_int1e_ipprinvpip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); @@ -2377,7 +2377,7 @@ envs.f_gout = &CINTgout1e_int1e_ipprinvpip; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_ipprinvpip_spinor ALL_CINT1E(int1e_ipprinvpip) -//ALL_CINT1E_FORTRAN_(cint1e_ipprinvpip) +ALL_CINT1E_FORTRAN_(int1e_ipprinvpip) /* */ void CINTgout1e_int1e_ipipspnucsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; @@ -2578,7 +2578,7 @@ envs.f_gout = &CINTgout1e_int1e_ipipspnucsp; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); } // int1e_ipipspnucsp_spinor ALL_CINT1E(int1e_ipipspnucsp) -//ALL_CINT1E_FORTRAN_(cint1e_ipipspnucsp) +ALL_CINT1E_FORTRAN_(int1e_ipipspnucsp) /* */ void CINTgout1e_int1e_ipspnucspip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; @@ -2779,7 +2779,7 @@ envs.f_gout = &CINTgout1e_int1e_ipspnucspip; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); } // int1e_ipspnucspip_spinor ALL_CINT1E(int1e_ipspnucspip) -//ALL_CINT1E_FORTRAN_(cint1e_ipspnucspip) +ALL_CINT1E_FORTRAN_(int1e_ipspnucspip) /* */ void CINTgout1e_int1e_ipipsprinvsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); @@ -2975,7 +2975,7 @@ envs.f_gout = &CINTgout1e_int1e_ipipsprinvsp; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); } // int1e_ipipsprinvsp_spinor ALL_CINT1E(int1e_ipipsprinvsp) -//ALL_CINT1E_FORTRAN_(cint1e_ipipsprinvsp) +ALL_CINT1E_FORTRAN_(int1e_ipipsprinvsp) /* */ void CINTgout1e_int1e_ipsprinvspip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); @@ -3171,7 +3171,7 @@ envs.f_gout = &CINTgout1e_int1e_ipsprinvspip; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); } // int1e_ipsprinvspip_spinor ALL_CINT1E(int1e_ipsprinvspip) -//ALL_CINT1E_FORTRAN_(cint1e_ipsprinvspip) +ALL_CINT1E_FORTRAN_(int1e_ipsprinvspip) /* : i,j \in electron 1; k,l \in electron 2 * = (NABLA NABLA i j|R12 |NABLA NABLA k l) */ void CINTgout2e_int2e_ipip1ipip2(double *RESTRICT gout, @@ -3623,7 +3623,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_ipip1ipip2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2); } // int2e_ipip1ipip2_spinor ALL_CINT(int2e_ipip1ipip2) -//ALL_CINT_FORTRAN_(cint2e_ipip1ipip2) +ALL_CINT_FORTRAN_(int2e_ipip1ipip2) /* : i,j \in electron 1; k,l \in electron 2 * = (NABLA i NABLA j|R12 |NABLA k NABLA l) */ void CINTgout2e_int2e_ipvip1ipvip2(double *RESTRICT gout, @@ -4075,4 +4075,4 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_ipvip1ipvip2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2); } // int2e_ipvip1ipvip2_spinor ALL_CINT(int2e_ipvip1ipvip2) -//ALL_CINT_FORTRAN_(cint2e_ipvip1ipvip2) +ALL_CINT_FORTRAN_(int2e_ipvip1ipvip2) diff --git a/src/autocode/int3c1e.c b/src/autocode/int3c1e.c index 805a2f4..147bfa3 100644 --- a/src/autocode/int3c1e.c +++ b/src/autocode/int3c1e.c @@ -94,7 +94,7 @@ envs.f_gout = &CINTgout1e_int3c1e_p2; return CINT3c1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_3c2e1); } // int3c1e_p2_spinor ALL_CINT(int3c1e_p2) -//ALL_CINT_FORTRAN_(cint3c1e_p2) +ALL_CINT_FORTRAN_(int3c1e_p2) static void CINTgout1e_int3c1e_iprinv(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs, int count) { CINTg3c1e_nuc(g, envs, count, -1); @@ -151,4 +151,4 @@ envs.f_gout = &CINTgout1e_int3c1e_iprinv; return CINT3c1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_3c2e1i); } // int3c1e_iprinv_spinor ALL_CINT(int3c1e_iprinv) -//ALL_CINT_FORTRAN_(cint3c1e_iprinv) +ALL_CINT_FORTRAN_(int3c1e_iprinv) diff --git a/src/autocode/int3c2e.c b/src/autocode/int3c2e.c index be3a544..41040bf 100644 --- a/src/autocode/int3c2e.c +++ b/src/autocode/int3c2e.c @@ -178,7 +178,7 @@ envs.f_gout_simd1 = &CINTgout2e_int3c2e_ip1_simd1; return CINT3c2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_3c2e1); } // int3c2e_ip1_spinor ALL_CINT(int3c2e_ip1) -//ALL_CINT_FORTRAN_(cint3c2e_ip1) +ALL_CINT_FORTRAN_(int3c2e_ip1) /* (i j|R12 |NABLA k) */ static void CINTgout2e_int3c2e_ip2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { @@ -323,7 +323,7 @@ envs.f_gout_simd1 = &CINTgout2e_int3c2e_ip2_simd1; return CINT3c2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_3c2e1); } // int3c2e_ip2_spinor ALL_CINT(int3c2e_ip2) -//ALL_CINT_FORTRAN_(cint3c2e_ip2) +ALL_CINT_FORTRAN_(int3c2e_ip2) /* (P* i DOT P j|R12 |k) */ static void CINTgout2e_int3c2e_pvp1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { @@ -522,7 +522,7 @@ envs.f_gout_simd1 = &CINTgout2e_int3c2e_pvp1_simd1; return CINT3c2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_3c2e1); } // int3c2e_pvp1_spinor ALL_CINT(int3c2e_pvp1) -//ALL_CINT_FORTRAN_(cint3c2e_pvp1) +ALL_CINT_FORTRAN_(int3c2e_pvp1) /* (P* i CROSS P j|R12 |k) */ static void CINTgout2e_int3c2e_pvxp1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { @@ -725,7 +725,7 @@ envs.f_gout_simd1 = &CINTgout2e_int3c2e_pvxp1_simd1; return CINT3c2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_3c2e1); } // int3c2e_pvxp1_spinor ALL_CINT(int3c2e_pvxp1) -//ALL_CINT_FORTRAN_(cint3c2e_pvxp1) +ALL_CINT_FORTRAN_(int3c2e_pvxp1) /* (NABLA i |R12 |j) */ void CINTgout2e_int2c2e_ip1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { @@ -865,7 +865,7 @@ int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *opt, double *cache fprintf(stderr, "&c2s_sf_1e_spinor not implementedn"); } ALL_CINT(int2c2e_ip1) -//ALL_CINT_FORTRAN_(cint2c2e_ip1) +ALL_CINT_FORTRAN_(int2c2e_ip1) /* (i |R12 |NABLA j) */ void CINTgout2e_int2c2e_ip2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { @@ -1005,7 +1005,7 @@ int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *opt, double *cache fprintf(stderr, "&c2s_sf_1e_spinor not implementedn"); } ALL_CINT(int2c2e_ip2) -//ALL_CINT_FORTRAN_(cint2c2e_ip2) +ALL_CINT_FORTRAN_(int2c2e_ip2) /* (G i j|R12 |k) */ static void CINTgout2e_int3c2e_ig1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { @@ -1203,7 +1203,7 @@ return 0; } return CINT3c2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_3c2e1); } // int3c2e_ig1_spinor ALL_CINT(int3c2e_ig1) -//ALL_CINT_FORTRAN_(cint3c2e_ig1) +ALL_CINT_FORTRAN_(int3c2e_ig1) /* (SIGMA DOT P i SIGMA DOT P j|R12 |k) */ static void CINTgout2e_int3c2e_spsp1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { @@ -1408,7 +1408,7 @@ envs.f_gout_simd1 = &CINTgout2e_int3c2e_spsp1_simd1; return CINT3c2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_3c2e1); } // int3c2e_spsp1_spinor ALL_CINT(int3c2e_spsp1) -//ALL_CINT_FORTRAN_(cint3c2e_spsp1) +ALL_CINT_FORTRAN_(int3c2e_spsp1) /* (NABLA SIGMA DOT P i SIGMA DOT P j|R12 |k) */ static void CINTgout2e_int3c2e_ipspsp1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { @@ -1581,7 +1581,7 @@ envs.f_gout_simd1 = &CINTgout2e_int3c2e_ipspsp1_simd1; return CINT3c2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_3c2e1); } // int3c2e_ipspsp1_spinor ALL_CINT(int3c2e_ipspsp1) -//ALL_CINT_FORTRAN_(cint3c2e_ipspsp1) +ALL_CINT_FORTRAN_(int3c2e_ipspsp1) /* (SIGMA DOT P i SIGMA DOT P j|R12 |NABLA k) */ static void CINTgout2e_int3c2e_spsp1ip2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { @@ -1754,7 +1754,7 @@ envs.f_gout_simd1 = &CINTgout2e_int3c2e_spsp1ip2_simd1; return CINT3c2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_3c2e1); } // int3c2e_spsp1ip2_spinor ALL_CINT(int3c2e_spsp1ip2) -//ALL_CINT_FORTRAN_(cint3c2e_spsp1ip2) +ALL_CINT_FORTRAN_(int3c2e_spsp1ip2) /* (NABLA NABLA i j|R12 |k) */ static void CINTgout2e_int3c2e_ipip1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { @@ -1969,7 +1969,7 @@ envs.f_gout_simd1 = &CINTgout2e_int3c2e_ipip1_simd1; return CINT3c2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_3c2e1); } // int3c2e_ipip1_spinor ALL_CINT(int3c2e_ipip1) -//ALL_CINT_FORTRAN_(cint3c2e_ipip1) +ALL_CINT_FORTRAN_(int3c2e_ipip1) /* (i j|R12 |NABLA NABLA k) */ static void CINTgout2e_int3c2e_ipip2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { @@ -2184,7 +2184,7 @@ envs.f_gout_simd1 = &CINTgout2e_int3c2e_ipip2_simd1; return CINT3c2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_3c2e1); } // int3c2e_ipip2_spinor ALL_CINT(int3c2e_ipip2) -//ALL_CINT_FORTRAN_(cint3c2e_ipip2) +ALL_CINT_FORTRAN_(int3c2e_ipip2) /* (NABLA i NABLA j|R12 |k) */ static void CINTgout2e_int3c2e_ipvip1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { @@ -2399,7 +2399,7 @@ envs.f_gout_simd1 = &CINTgout2e_int3c2e_ipvip1_simd1; return CINT3c2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_3c2e1); } // int3c2e_ipvip1_spinor ALL_CINT(int3c2e_ipvip1) -//ALL_CINT_FORTRAN_(cint3c2e_ipvip1) +ALL_CINT_FORTRAN_(int3c2e_ipvip1) /* (NABLA i j|R12 |NABLA k) */ static void CINTgout2e_int3c2e_ip1ip2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { @@ -2614,7 +2614,7 @@ envs.f_gout_simd1 = &CINTgout2e_int3c2e_ip1ip2_simd1; return CINT3c2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_3c2e1); } // int3c2e_ip1ip2_spinor ALL_CINT(int3c2e_ip1ip2) -//ALL_CINT_FORTRAN_(cint3c2e_ip1ip2) +ALL_CINT_FORTRAN_(int3c2e_ip1ip2) /* (NABLA NABLA i |R12 |j) */ void CINTgout2e_int2c2e_ipip1(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { @@ -2824,7 +2824,7 @@ int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *opt, double *cache fprintf(stderr, "&c2s_sf_1e_spinor not implementedn"); } ALL_CINT(int2c2e_ipip1) -//ALL_CINT_FORTRAN_(cint2c2e_ipip1) +ALL_CINT_FORTRAN_(int2c2e_ipip1) /* (NABLA i |R12 |NABLA j) */ void CINTgout2e_int2c2e_ip1ip2(double *RESTRICT gout, double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) { @@ -3034,4 +3034,4 @@ int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *opt, double *cache fprintf(stderr, "&c2s_sf_1e_spinor not implementedn"); } ALL_CINT(int2c2e_ip1ip2) -//ALL_CINT_FORTRAN_(cint2c2e_ip1ip2) +ALL_CINT_FORTRAN_(int2c2e_ip1ip2) diff --git a/src/autocode/intor1.c b/src/autocode/intor1.c index 5a6cee5..027b689 100644 --- a/src/autocode/intor1.c +++ b/src/autocode/intor1.c @@ -97,7 +97,7 @@ envs.common_factor *= 0.5; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_kin_spinor ALL_CINT1E(int1e_kin) -//ALL_CINT1E_FORTRAN_(cint1e_kin) +ALL_CINT1E_FORTRAN_(int1e_kin) /* */ void CINTgout1e_int1e_ia01p(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); @@ -166,7 +166,7 @@ envs.f_gout = &CINTgout1e_int1e_ia01p; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_ia01p_spinor ALL_CINT1E(int1e_ia01p) -//ALL_CINT1E_FORTRAN_(cint1e_ia01p) +ALL_CINT1E_FORTRAN_(int1e_ia01p) /* */ void CINTgout1e_int1e_giao_irjxp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -229,7 +229,7 @@ envs.f_gout = &CINTgout1e_int1e_giao_irjxp; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_giao_irjxp_spinor ALL_CINT1E(int1e_giao_irjxp) -//ALL_CINT1E_FORTRAN_(cint1e_giao_irjxp) +ALL_CINT1E_FORTRAN_(int1e_giao_irjxp) /* */ void CINTgout1e_int1e_cg_irxp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -296,7 +296,7 @@ envs.f_gout = &CINTgout1e_int1e_cg_irxp; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_cg_irxp_spinor ALL_CINT1E(int1e_cg_irxp) -//ALL_CINT1E_FORTRAN_(cint1e_cg_irxp) +ALL_CINT1E_FORTRAN_(int1e_cg_irxp) /* */ void CINTgout1e_int1e_giao_a11part(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); @@ -374,7 +374,7 @@ envs.common_factor *= -0.5; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_giao_a11part_spinor ALL_CINT1E(int1e_giao_a11part) -//ALL_CINT1E_FORTRAN_(cint1e_giao_a11part) +ALL_CINT1E_FORTRAN_(int1e_giao_a11part) /* */ void CINTgout1e_int1e_cg_a11part(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); @@ -456,7 +456,7 @@ envs.common_factor *= -0.5; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_cg_a11part_spinor ALL_CINT1E(int1e_cg_a11part) -//ALL_CINT1E_FORTRAN_(cint1e_cg_a11part) +ALL_CINT1E_FORTRAN_(int1e_cg_a11part) /* */ void CINTgout1e_int1e_a01gp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); @@ -603,7 +603,7 @@ return 0; } return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_a01gp_spinor ALL_CINT1E(int1e_a01gp) -//ALL_CINT1E_FORTRAN_(cint1e_a01gp) +ALL_CINT1E_FORTRAN_(int1e_a01gp) /* */ void CINTgout1e_int1e_igkin(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -738,7 +738,7 @@ return 0; } return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_igkin_spinor ALL_CINT1E(int1e_igkin) -//ALL_CINT1E_FORTRAN_(cint1e_igkin) +ALL_CINT1E_FORTRAN_(int1e_igkin) /* */ void CINTgout1e_int1e_igovlp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -837,7 +837,7 @@ return 0; } return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_igovlp_spinor ALL_CINT1E(int1e_igovlp) -//ALL_CINT1E_FORTRAN_(cint1e_igovlp) +ALL_CINT1E_FORTRAN_(int1e_igovlp) /* */ void CINTgout1e_int1e_ignuc(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; @@ -945,7 +945,7 @@ return 0; } return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_ignuc_spinor ALL_CINT1E(int1e_ignuc) -//ALL_CINT1E_FORTRAN_(cint1e_ignuc) +ALL_CINT1E_FORTRAN_(int1e_ignuc) /* */ void CINTgout1e_int1e_pnucp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; @@ -1015,7 +1015,7 @@ envs.f_gout = &CINTgout1e_int1e_pnucp; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_pnucp_spinor ALL_CINT1E(int1e_pnucp) -//ALL_CINT1E_FORTRAN_(cint1e_pnucp) +ALL_CINT1E_FORTRAN_(int1e_pnucp) /* */ void CINTgout1e_int1e_z(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -1070,7 +1070,7 @@ envs.f_gout = &CINTgout1e_int1e_z; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_z_spinor ALL_CINT1E(int1e_z) -//ALL_CINT1E_FORTRAN_(cint1e_z) +ALL_CINT1E_FORTRAN_(int1e_z) /* */ void CINTgout1e_int1e_zz(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -1135,7 +1135,7 @@ envs.f_gout = &CINTgout1e_int1e_zz; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_zz_spinor ALL_CINT1E(int1e_zz) -//ALL_CINT1E_FORTRAN_(cint1e_zz) +ALL_CINT1E_FORTRAN_(int1e_zz) /* */ void CINTgout1e_int1e_r(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -1192,7 +1192,7 @@ envs.f_gout = &CINTgout1e_int1e_r; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_r_spinor ALL_CINT1E(int1e_r) -//ALL_CINT1E_FORTRAN_(cint1e_r) +ALL_CINT1E_FORTRAN_(int1e_r) /* */ void CINTgout1e_int1e_r2(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -1257,7 +1257,7 @@ envs.f_gout = &CINTgout1e_int1e_r2; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_r2_spinor ALL_CINT1E(int1e_r2) -//ALL_CINT1E_FORTRAN_(cint1e_r2) +ALL_CINT1E_FORTRAN_(int1e_r2) /* */ void CINTgout1e_int1e_rr(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -1330,7 +1330,7 @@ envs.f_gout = &CINTgout1e_int1e_rr; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_rr_spinor ALL_CINT1E(int1e_rr) -//ALL_CINT1E_FORTRAN_(cint1e_rr) +ALL_CINT1E_FORTRAN_(int1e_rr) /* */ void CINTgout1e_int1e_rrr(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -1447,7 +1447,7 @@ envs.f_gout = &CINTgout1e_int1e_rrr; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_rrr_spinor ALL_CINT1E(int1e_rrr) -//ALL_CINT1E_FORTRAN_(cint1e_rrr) +ALL_CINT1E_FORTRAN_(int1e_rrr) /* */ void CINTgout1e_int1e_rrrr(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -1688,7 +1688,7 @@ envs.f_gout = &CINTgout1e_int1e_rrrr; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_rrrr_spinor ALL_CINT1E(int1e_rrrr) -//ALL_CINT1E_FORTRAN_(cint1e_rrrr) +ALL_CINT1E_FORTRAN_(int1e_rrrr) /* */ void CINTgout1e_int1e_z_origj(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -1739,7 +1739,7 @@ envs.f_gout = &CINTgout1e_int1e_z_origj; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_z_origj_spinor ALL_CINT1E(int1e_z_origj) -//ALL_CINT1E_FORTRAN_(cint1e_z_origj) +ALL_CINT1E_FORTRAN_(int1e_z_origj) /* */ void CINTgout1e_int1e_zz_origj(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -1800,7 +1800,7 @@ envs.f_gout = &CINTgout1e_int1e_zz_origj; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_zz_origj_spinor ALL_CINT1E(int1e_zz_origj) -//ALL_CINT1E_FORTRAN_(cint1e_zz_origj) +ALL_CINT1E_FORTRAN_(int1e_zz_origj) /* */ void CINTgout1e_int1e_r_origj(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -1853,7 +1853,7 @@ envs.f_gout = &CINTgout1e_int1e_r_origj; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_r_origj_spinor ALL_CINT1E(int1e_r_origj) -//ALL_CINT1E_FORTRAN_(cint1e_r_origj) +ALL_CINT1E_FORTRAN_(int1e_r_origj) /* */ void CINTgout1e_int1e_rr_origj(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -1922,7 +1922,7 @@ envs.f_gout = &CINTgout1e_int1e_rr_origj; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_rr_origj_spinor ALL_CINT1E(int1e_rr_origj) -//ALL_CINT1E_FORTRAN_(cint1e_rr_origj) +ALL_CINT1E_FORTRAN_(int1e_rr_origj) /* */ void CINTgout1e_int1e_r2_origj(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -1983,7 +1983,7 @@ envs.f_gout = &CINTgout1e_int1e_r2_origj; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_r2_origj_spinor ALL_CINT1E(int1e_r2_origj) -//ALL_CINT1E_FORTRAN_(cint1e_r2_origj) +ALL_CINT1E_FORTRAN_(int1e_r2_origj) /* */ void CINTgout1e_int1e_r4_origj(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -2140,7 +2140,7 @@ envs.f_gout = &CINTgout1e_int1e_r4_origj; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_r4_origj_spinor ALL_CINT1E(int1e_r4_origj) -//ALL_CINT1E_FORTRAN_(cint1e_r4_origj) +ALL_CINT1E_FORTRAN_(int1e_r4_origj) /*

*/ void CINTgout1e_int1e_p4(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -2297,7 +2297,7 @@ envs.f_gout = &CINTgout1e_int1e_p4; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_p4_spinor ALL_CINT1E(int1e_p4) -//ALL_CINT1E_FORTRAN_(cint1e_p4) +ALL_CINT1E_FORTRAN_(int1e_p4) /* */ void CINTgout1e_int1e_prinvp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); @@ -2362,7 +2362,7 @@ envs.f_gout = &CINTgout1e_int1e_prinvp; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_prinvp_spinor ALL_CINT1E(int1e_prinvp) -//ALL_CINT1E_FORTRAN_(cint1e_prinvp) +ALL_CINT1E_FORTRAN_(int1e_prinvp) /* */ void CINTgout1e_int1e_prinvxp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); @@ -2429,7 +2429,7 @@ envs.f_gout = &CINTgout1e_int1e_prinvxp; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_prinvxp_spinor ALL_CINT1E(int1e_prinvxp) -//ALL_CINT1E_FORTRAN_(cint1e_prinvxp) +ALL_CINT1E_FORTRAN_(int1e_prinvxp) /* */ void CINTgout1e_int1e_pnucxp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; @@ -2501,7 +2501,7 @@ envs.f_gout = &CINTgout1e_int1e_pnucxp; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_pnucxp_spinor ALL_CINT1E(int1e_pnucxp) -//ALL_CINT1E_FORTRAN_(cint1e_pnucxp) +ALL_CINT1E_FORTRAN_(int1e_pnucxp) /* */ void CINTgout1e_int1e_irp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -2574,7 +2574,7 @@ envs.f_gout = &CINTgout1e_int1e_irp; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_irp_spinor ALL_CINT1E(int1e_irp) -//ALL_CINT1E_FORTRAN_(cint1e_irp) +ALL_CINT1E_FORTRAN_(int1e_irp) /* */ void CINTgout1e_int1e_irrp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -2691,7 +2691,7 @@ envs.f_gout = &CINTgout1e_int1e_irrp; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_irrp_spinor ALL_CINT1E(int1e_irrp) -//ALL_CINT1E_FORTRAN_(cint1e_irrp) +ALL_CINT1E_FORTRAN_(int1e_irrp) /* */ void CINTgout1e_int1e_irpr(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -2808,7 +2808,7 @@ envs.f_gout = &CINTgout1e_int1e_irpr; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_irpr_spinor ALL_CINT1E(int1e_irpr) -//ALL_CINT1E_FORTRAN_(cint1e_irpr) +ALL_CINT1E_FORTRAN_(int1e_irpr) /* */ void CINTgout1e_int1e_ggovlp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -2893,7 +2893,7 @@ envs.common_factor *= 0.25; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_ggovlp_spinor ALL_CINT1E(int1e_ggovlp) -//ALL_CINT1E_FORTRAN_(cint1e_ggovlp) +ALL_CINT1E_FORTRAN_(int1e_ggovlp) /* */ void CINTgout1e_int1e_ggkin(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -3074,7 +3074,7 @@ envs.common_factor *= 0.125; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_ggkin_spinor ALL_CINT1E(int1e_ggkin) -//ALL_CINT1E_FORTRAN_(cint1e_ggkin) +ALL_CINT1E_FORTRAN_(int1e_ggkin) /* */ void CINTgout1e_int1e_ggnuc(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; @@ -3168,7 +3168,7 @@ envs.common_factor *= 0.25; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_ggnuc_spinor ALL_CINT1E(int1e_ggnuc) -//ALL_CINT1E_FORTRAN_(cint1e_ggnuc) +ALL_CINT1E_FORTRAN_(int1e_ggnuc) /* */ void CINTgout1e_int1e_grjxp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -3273,7 +3273,7 @@ envs.common_factor *= 0.5; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_grjxp_spinor ALL_CINT1E(int1e_grjxp) -//ALL_CINT1E_FORTRAN_(cint1e_grjxp) +ALL_CINT1E_FORTRAN_(int1e_grjxp) /* */ void CINTgout1e_int1e_rinv(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); @@ -3324,7 +3324,7 @@ envs.f_gout = &CINTgout1e_int1e_rinv; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_rinv_spinor ALL_CINT1E(int1e_rinv) -//ALL_CINT1E_FORTRAN_(cint1e_rinv) +ALL_CINT1E_FORTRAN_(int1e_rinv) /* */ void CINTgout1e_int1e_drinv(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); @@ -3384,4 +3384,4 @@ envs.f_gout = &CINTgout1e_int1e_drinv; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_drinv_spinor ALL_CINT1E(int1e_drinv) -//ALL_CINT1E_FORTRAN_(cint1e_drinv) +ALL_CINT1E_FORTRAN_(int1e_drinv) diff --git a/src/autocode/intor2.c b/src/autocode/intor2.c index 24ce31b..3587589 100644 --- a/src/autocode/intor2.c +++ b/src/autocode/intor2.c @@ -234,7 +234,7 @@ return 0; } return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2); } // int2e_ig1_spinor ALL_CINT(int2e_ig1) -//ALL_CINT_FORTRAN_(cint2e_ig1) +ALL_CINT_FORTRAN_(int2e_ig1) /* : i,j \in electron 1; k,l \in electron 2 * = (G G i j|R12 |k l) */ void CINTgout2e_int2e_gg1(double *RESTRICT gout, @@ -517,7 +517,7 @@ return 0; } return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2); } // int2e_gg1_spinor ALL_CINT(int2e_gg1) -//ALL_CINT_FORTRAN_(cint2e_gg1) +ALL_CINT_FORTRAN_(int2e_gg1) /* : i,j \in electron 1; k,l \in electron 2 * = (G i j|R12 |G k l) */ void CINTgout2e_int2e_g1g2(double *RESTRICT gout, @@ -838,7 +838,7 @@ return 0; } return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1i, &c2s_sf_2e2i); } // int2e_g1g2_spinor ALL_CINT(int2e_g1g2) -//ALL_CINT_FORTRAN_(cint2e_g1g2) +ALL_CINT_FORTRAN_(int2e_g1g2) /* : i,j \in electron 1; k,l \in electron 2 * = (P* i CROSS P j|R12 |k l) */ void CINTgout2e_int2e_p1vxp1(double *RESTRICT gout, @@ -1042,7 +1042,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_p1vxp1_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2); } // int2e_p1vxp1_spinor ALL_CINT(int2e_p1vxp1) -//ALL_CINT_FORTRAN_(cint2e_p1vxp1) +ALL_CINT_FORTRAN_(int2e_p1vxp1) /* : i,j \in electron 1; k,l \in electron 2 * = (i RC j|NABLA-R12 |k l) */ void CINTgout2e_int2e_ip1v_rc1(double *RESTRICT gout, @@ -1270,7 +1270,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_ip1v_rc1_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2); } // int2e_ip1v_rc1_spinor ALL_CINT(int2e_ip1v_rc1) -//ALL_CINT_FORTRAN_(cint2e_ip1v_rc1) +ALL_CINT_FORTRAN_(int2e_ip1v_rc1) /* : i,j \in electron 1; k,l \in electron 2 * = (i R j|NABLA-R12 |k l) */ void CINTgout2e_int2e_ip1v_r1(double *RESTRICT gout, @@ -1490,7 +1490,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_ip1v_r1_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2); } // int2e_ip1v_r1_spinor ALL_CINT(int2e_ip1v_r1) -//ALL_CINT_FORTRAN_(cint2e_ip1v_r1) +ALL_CINT_FORTRAN_(int2e_ip1v_r1) /* : i,j \in electron 1; k,l \in electron 2 * = (G i j|NABLA-R12 CROSS P |k l) */ void CINTgout2e_int2e_ipvg1_xp1(double *RESTRICT gout, @@ -1717,7 +1717,7 @@ return 0; } return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2); } // int2e_ipvg1_xp1_spinor ALL_CINT(int2e_ipvg1_xp1) -//ALL_CINT_FORTRAN_(cint2e_ipvg1_xp1) +ALL_CINT_FORTRAN_(int2e_ipvg1_xp1) /* : i,j \in electron 1; k,l \in electron 2 * = (i j|NABLA-R12 CROSS P |G k l) */ void CINTgout2e_int2e_ipvg2_xp1(double *RESTRICT gout, @@ -1948,7 +1948,7 @@ return 0; } return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1i, &c2s_sf_2e2i); } // int2e_ipvg2_xp1_spinor ALL_CINT(int2e_ipvg2_xp1) -//ALL_CINT_FORTRAN_(cint2e_ipvg2_xp1) +ALL_CINT_FORTRAN_(int2e_ipvg2_xp1) /* */ void CINTgout1e_int1e_inuc_rcxp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; @@ -2024,7 +2024,7 @@ envs.f_gout = &CINTgout1e_int1e_inuc_rcxp; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_inuc_rcxp_spinor ALL_CINT1E(int1e_inuc_rcxp) -//ALL_CINT1E_FORTRAN_(cint1e_inuc_rcxp) +ALL_CINT1E_FORTRAN_(int1e_inuc_rcxp) /* */ void CINTgout1e_int1e_inuc_rxp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; @@ -2096,4 +2096,4 @@ envs.f_gout = &CINTgout1e_int1e_inuc_rxp; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_inuc_rxp_spinor ALL_CINT1E(int1e_inuc_rxp) -//ALL_CINT1E_FORTRAN_(cint1e_inuc_rxp) +ALL_CINT1E_FORTRAN_(int1e_inuc_rxp) diff --git a/src/autocode/intor3.c b/src/autocode/intor3.c index f4c620c..2bcf560 100644 --- a/src/autocode/intor3.c +++ b/src/autocode/intor3.c @@ -91,7 +91,7 @@ envs.f_gout = &CINTgout1e_int1e_sigma; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1ei); } // int1e_sigma_spinor ALL_CINT1E(int1e_sigma) -//ALL_CINT1E_FORTRAN_(cint1e_sigma) +ALL_CINT1E_FORTRAN_(int1e_sigma) /* */ void CINTgout1e_int1e_spsigmasp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -163,7 +163,7 @@ envs.f_gout = &CINTgout1e_int1e_spsigmasp; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1ei); } // int1e_spsigmasp_spinor ALL_CINT1E(int1e_spsigmasp) -//ALL_CINT1E_FORTRAN_(cint1e_spsigmasp) +ALL_CINT1E_FORTRAN_(int1e_spsigmasp) /* */ void CINTgout1e_int1e_srsr(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -227,7 +227,7 @@ envs.f_gout = &CINTgout1e_int1e_srsr; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); } // int1e_srsr_spinor ALL_CINT1E(int1e_srsr) -//ALL_CINT1E_FORTRAN_(cint1e_srsr) +ALL_CINT1E_FORTRAN_(int1e_srsr) /* */ void CINTgout1e_int1e_sr(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -281,7 +281,7 @@ envs.f_gout = &CINTgout1e_int1e_sr; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1ei); } // int1e_sr_spinor ALL_CINT1E(int1e_sr) -//ALL_CINT1E_FORTRAN_(cint1e_sr) +ALL_CINT1E_FORTRAN_(int1e_sr) /* */ void CINTgout1e_int1e_srsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -345,7 +345,7 @@ envs.f_gout = &CINTgout1e_int1e_srsp; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1ei); } // int1e_srsp_spinor ALL_CINT1E(int1e_srsp) -//ALL_CINT1E_FORTRAN_(cint1e_srsp) +ALL_CINT1E_FORTRAN_(int1e_srsp) /* */ void CINTgout1e_int1e_spsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -406,7 +406,7 @@ envs.f_gout = &CINTgout1e_int1e_spsp; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_spsp_spinor ALL_CINT1E(int1e_spsp) -//ALL_CINT1E_FORTRAN_(cint1e_spsp) +ALL_CINT1E_FORTRAN_(int1e_spsp) /* */ void CINTgout1e_int1e_sp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -460,7 +460,7 @@ envs.f_gout = &CINTgout1e_int1e_sp; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); } // int1e_sp_spinor ALL_CINT1E(int1e_sp) -//ALL_CINT1E_FORTRAN_(cint1e_sp) +ALL_CINT1E_FORTRAN_(int1e_sp) /* */ void CINTgout1e_int1e_spnucsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; @@ -533,7 +533,7 @@ envs.f_gout = &CINTgout1e_int1e_spnucsp; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); } // int1e_spnucsp_spinor ALL_CINT1E(int1e_spnucsp) -//ALL_CINT1E_FORTRAN_(cint1e_spnucsp) +ALL_CINT1E_FORTRAN_(int1e_spnucsp) /* */ void CINTgout1e_int1e_sprinvsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); @@ -601,7 +601,7 @@ envs.f_gout = &CINTgout1e_int1e_sprinvsp; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); } // int1e_sprinvsp_spinor ALL_CINT1E(int1e_sprinvsp) -//ALL_CINT1E_FORTRAN_(cint1e_sprinvsp) +ALL_CINT1E_FORTRAN_(int1e_sprinvsp) /* */ void CINTgout1e_int1e_srnucsr(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; @@ -674,7 +674,7 @@ envs.f_gout = &CINTgout1e_int1e_srnucsr; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); } // int1e_srnucsr_spinor ALL_CINT1E(int1e_srnucsr) -//ALL_CINT1E_FORTRAN_(cint1e_srnucsr) +ALL_CINT1E_FORTRAN_(int1e_srnucsr) /* */ void CINTgout1e_int1e_sprsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -776,7 +776,7 @@ envs.f_gout = &CINTgout1e_int1e_sprsp; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); } // int1e_sprsp_spinor ALL_CINT1E(int1e_sprsp) -//ALL_CINT1E_FORTRAN_(cint1e_sprsp) +ALL_CINT1E_FORTRAN_(int1e_sprsp) /* */ void CINTgout1e_int1e_govlp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -875,7 +875,7 @@ return 0; } return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1ei); } // int1e_govlp_spinor ALL_CINT1E(int1e_govlp) -//ALL_CINT1E_FORTRAN_(cint1e_govlp) +ALL_CINT1E_FORTRAN_(int1e_govlp) /* */ void CINTgout1e_int1e_gnuc(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; @@ -983,7 +983,7 @@ return 0; } return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1ei); } // int1e_gnuc_spinor ALL_CINT1E(int1e_gnuc) -//ALL_CINT1E_FORTRAN_(cint1e_gnuc) +ALL_CINT1E_FORTRAN_(int1e_gnuc) /* */ void CINTgout1e_int1e_cg_sa10sa01(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); @@ -1092,7 +1092,7 @@ envs.common_factor *= 0.5; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); } // int1e_cg_sa10sa01_spinor ALL_CINT1E(int1e_cg_sa10sa01) -//ALL_CINT1E_FORTRAN_(cint1e_cg_sa10sa01) +ALL_CINT1E_FORTRAN_(int1e_cg_sa10sa01) /* */ void CINTgout1e_int1e_cg_sa10sp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -1171,7 +1171,7 @@ envs.common_factor *= 0.5; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1ei); } // int1e_cg_sa10sp_spinor ALL_CINT1E(int1e_cg_sa10sp) -//ALL_CINT1E_FORTRAN_(cint1e_cg_sa10sp) +ALL_CINT1E_FORTRAN_(int1e_cg_sa10sp) /* */ void CINTgout1e_int1e_cg_sa10nucsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; @@ -1259,7 +1259,7 @@ envs.common_factor *= 0.5; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1ei); } // int1e_cg_sa10nucsp_spinor ALL_CINT1E(int1e_cg_sa10nucsp) -//ALL_CINT1E_FORTRAN_(cint1e_cg_sa10nucsp) +ALL_CINT1E_FORTRAN_(int1e_cg_sa10nucsp) /* */ void CINTgout1e_int1e_giao_sa10sa01(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); @@ -1364,7 +1364,7 @@ envs.common_factor *= 0.5; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); } // int1e_giao_sa10sa01_spinor ALL_CINT1E(int1e_giao_sa10sa01) -//ALL_CINT1E_FORTRAN_(cint1e_giao_sa10sa01) +ALL_CINT1E_FORTRAN_(int1e_giao_sa10sa01) /* */ void CINTgout1e_int1e_giao_sa10sp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -1439,7 +1439,7 @@ envs.common_factor *= 0.5; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1ei); } // int1e_giao_sa10sp_spinor ALL_CINT1E(int1e_giao_sa10sp) -//ALL_CINT1E_FORTRAN_(cint1e_giao_sa10sp) +ALL_CINT1E_FORTRAN_(int1e_giao_sa10sp) /* */ void CINTgout1e_int1e_giao_sa10nucsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; @@ -1523,7 +1523,7 @@ envs.common_factor *= 0.5; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1ei); } // int1e_giao_sa10nucsp_spinor ALL_CINT1E(int1e_giao_sa10nucsp) -//ALL_CINT1E_FORTRAN_(cint1e_giao_sa10nucsp) +ALL_CINT1E_FORTRAN_(int1e_giao_sa10nucsp) /* */ void CINTgout1e_int1e_sa01sp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); @@ -1601,7 +1601,7 @@ envs.f_gout = &CINTgout1e_int1e_sa01sp; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1ei); } // int1e_sa01sp_spinor ALL_CINT1E(int1e_sa01sp) -//ALL_CINT1E_FORTRAN_(cint1e_sa01sp) +ALL_CINT1E_FORTRAN_(int1e_sa01sp) /* */ void CINTgout1e_int1e_spgsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count); @@ -1745,7 +1745,7 @@ return 0; } return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1ei); } // int1e_spgsp_spinor ALL_CINT1E(int1e_spgsp) -//ALL_CINT1E_FORTRAN_(cint1e_spgsp) +ALL_CINT1E_FORTRAN_(int1e_spgsp) /* */ void CINTgout1e_int1e_spgnucsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { int nf = envs->nf; @@ -1898,7 +1898,7 @@ return 0; } return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1ei); } // int1e_spgnucsp_spinor ALL_CINT1E(int1e_spgnucsp) -//ALL_CINT1E_FORTRAN_(cint1e_spgnucsp) +ALL_CINT1E_FORTRAN_(int1e_spgnucsp) /* */ void CINTgout1e_int1e_spgsa01(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_nuc(g, envs, count, -1); @@ -2072,4 +2072,4 @@ return 0; } return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e); } // int1e_spgsa01_spinor ALL_CINT1E(int1e_spgsa01) -//ALL_CINT1E_FORTRAN_(cint1e_spgsa01) +ALL_CINT1E_FORTRAN_(int1e_spgsa01) diff --git a/src/autocode/intor4.c b/src/autocode/intor4.c index 1236afa..82d8208 100644 --- a/src/autocode/intor4.c +++ b/src/autocode/intor4.c @@ -239,7 +239,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_spsp1_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_sf_2e2); } // int2e_spsp1_spinor ALL_CINT(int2e_spsp1) -//ALL_CINT_FORTRAN_(cint2e_spsp1) +ALL_CINT_FORTRAN_(int2e_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) */ void CINTgout2e_int2e_spsp1spsp2(double *RESTRICT gout, @@ -561,7 +561,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_spsp1spsp2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_si_2e2); } // int2e_spsp1spsp2_spinor ALL_CINT(int2e_spsp1spsp2) -//ALL_CINT_FORTRAN_(cint2e_spsp1spsp2) +ALL_CINT_FORTRAN_(int2e_spsp1spsp2) /* : i,j \in electron 1; k,l \in electron 2 * = (SIGMA DOT R i SIGMA DOT R j|R12 |k l) */ void CINTgout2e_int2e_srsr1(double *RESTRICT gout, @@ -767,7 +767,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_srsr1_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_sf_2e2); } // int2e_srsr1_spinor ALL_CINT(int2e_srsr1) -//ALL_CINT_FORTRAN_(cint2e_srsr1) +ALL_CINT_FORTRAN_(int2e_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) */ void CINTgout2e_int2e_srsr1srsr2(double *RESTRICT gout, @@ -1089,7 +1089,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_srsr1srsr2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_si_2e2); } // int2e_srsr1srsr2_spinor ALL_CINT(int2e_srsr1srsr2) -//ALL_CINT_FORTRAN_(cint2e_srsr1srsr2) +ALL_CINT_FORTRAN_(int2e_srsr1srsr2) /* : i,j \in electron 1; k,l \in electron 2 * = (RC CROSS SIGMA i SIGMA DOT P j|R12 |k l) */ void CINTgout2e_int2e_cg_sa10sp1(double *RESTRICT gout, @@ -1322,7 +1322,7 @@ envs.common_factor *= 0.5; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1i, &c2s_sf_2e2); } // int2e_cg_sa10sp1_spinor ALL_CINT(int2e_cg_sa10sp1) -//ALL_CINT_FORTRAN_(cint2e_cg_sa10sp1) +ALL_CINT_FORTRAN_(int2e_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) */ void CINTgout2e_int2e_cg_sa10sp1spsp2(double *RESTRICT gout, @@ -1719,7 +1719,7 @@ envs.common_factor *= 0.5; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1i, &c2s_si_2e2); } // int2e_cg_sa10sp1spsp2_spinor ALL_CINT(int2e_cg_sa10sp1spsp2) -//ALL_CINT_FORTRAN_(cint2e_cg_sa10sp1spsp2) +ALL_CINT_FORTRAN_(int2e_cg_sa10sp1spsp2) /* : i,j \in electron 1; k,l \in electron 2 * = (R CROSS SIGMA i SIGMA DOT P j|R12 |k l) */ void CINTgout2e_int2e_giao_sa10sp1(double *RESTRICT gout, @@ -1944,7 +1944,7 @@ envs.common_factor *= 0.5; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1i, &c2s_sf_2e2); } // int2e_giao_sa10sp1_spinor ALL_CINT(int2e_giao_sa10sp1) -//ALL_CINT_FORTRAN_(cint2e_giao_sa10sp1) +ALL_CINT_FORTRAN_(int2e_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) */ void CINTgout2e_int2e_giao_sa10sp1spsp2(double *RESTRICT gout, @@ -2333,7 +2333,7 @@ envs.common_factor *= 0.5; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1i, &c2s_si_2e2); } // int2e_giao_sa10sp1spsp2_spinor ALL_CINT(int2e_giao_sa10sp1spsp2) -//ALL_CINT_FORTRAN_(cint2e_giao_sa10sp1spsp2) +ALL_CINT_FORTRAN_(int2e_giao_sa10sp1spsp2) /* : i,j \in electron 1; k,l \in electron 2 * = (G i j|R12 |k l) */ void CINTgout2e_int2e_g1(double *RESTRICT gout, @@ -2534,7 +2534,7 @@ return 0; } return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1i, &c2s_sf_2e2); } // int2e_g1_spinor ALL_CINT(int2e_g1) -//ALL_CINT_FORTRAN_(cint2e_g1) +ALL_CINT_FORTRAN_(int2e_g1) /* : i,j \in electron 1; k,l \in electron 2 * = (G SIGMA DOT P i SIGMA DOT P j|R12 |k l) */ void CINTgout2e_int2e_spgsp1(double *RESTRICT gout, @@ -2763,7 +2763,7 @@ return 0; } return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1i, &c2s_sf_2e2); } // int2e_spgsp1_spinor ALL_CINT(int2e_spgsp1) -//ALL_CINT_FORTRAN_(cint2e_spgsp1) +ALL_CINT_FORTRAN_(int2e_spgsp1) /* : i,j \in electron 1; k,l \in electron 2 * = (G i j|R12 |SIGMA DOT P k SIGMA DOT P l) */ void CINTgout2e_int2e_g1spsp2(double *RESTRICT gout, @@ -2992,7 +2992,7 @@ return 0; } return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1i, &c2s_si_2e2); } // int2e_g1spsp2_spinor ALL_CINT(int2e_g1spsp2) -//ALL_CINT_FORTRAN_(cint2e_g1spsp2) +ALL_CINT_FORTRAN_(int2e_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) */ void CINTgout2e_int2e_spgsp1spsp2(double *RESTRICT gout, @@ -3821,7 +3821,7 @@ return 0; } return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1i, &c2s_si_2e2); } // int2e_spgsp1spsp2_spinor ALL_CINT(int2e_spgsp1spsp2) -//ALL_CINT_FORTRAN_(cint2e_spgsp1spsp2) +ALL_CINT_FORTRAN_(int2e_spgsp1spsp2) /* : i,j \in electron 1; k,l \in electron 2 * = (P* i DOT P j|R12 |k l) */ void CINTgout2e_int2e_pp1(double *RESTRICT gout, @@ -4021,7 +4021,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_pp1_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2); } // int2e_pp1_spinor ALL_CINT(int2e_pp1) -//ALL_CINT_FORTRAN_(cint2e_pp1) +ALL_CINT_FORTRAN_(int2e_pp1) /* : i,j \in electron 1; k,l \in electron 2 * = (i j|R12 |P* k DOT P l) */ void CINTgout2e_int2e_pp2(double *RESTRICT gout, @@ -4221,7 +4221,7 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_pp2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2); } // int2e_pp2_spinor ALL_CINT(int2e_pp2) -//ALL_CINT_FORTRAN_(cint2e_pp2) +ALL_CINT_FORTRAN_(int2e_pp2) /* : i,j \in electron 1; k,l \in electron 2 * = (P* i DOT P j|R12 |P* k DOT P l) */ void CINTgout2e_int2e_pp1pp2(double *RESTRICT gout, @@ -4513,4 +4513,4 @@ envs.f_gout_simd1 = &CINTgout2e_int2e_pp1pp2_simd1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2); } // int2e_pp1pp2_spinor ALL_CINT(int2e_pp1pp2) -//ALL_CINT_FORTRAN_(cint2e_pp1pp2) +ALL_CINT_FORTRAN_(int2e_pp1pp2) diff --git a/src/breit.c b/src/breit.c index 39c4187..afa4d69 100644 --- a/src/breit.c +++ b/src/breit.c @@ -298,7 +298,7 @@ CACHE_SIZE_T int2e_breit_r1p2_spinor(double complex *out, int *dims, int *shls, return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1i, &c2s_sf_2e2i); } // int2e_breit_r1p2_spinor ALL_CINT(int2e_breit_r1p2) -//ALL_CINT_FORTRAN_(int2e_breit_r1p2) +ALL_CINT_FORTRAN_(int2e_breit_r1p2) /* based on * '("int2e_breit_r2p2" ( nabla \, r0 \| dot nabla-r12 \| \, nabla )) @@ -439,4 +439,4 @@ CACHE_SIZE_T int2e_breit_r2p2_spinor(double complex *out, int *dims, int *shls, return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1i, &c2s_sf_2e2i); } // int2e_breit_r2p2_spinor ALL_CINT(int2e_breit_r2p2) -//ALL_CINT_FORTRAN_(int2e_breit_r2p2) +ALL_CINT_FORTRAN_(int2e_breit_r2p2) diff --git a/src/c2f.c b/src/c2f.c index b8ab293..30b418c 100644 --- a/src/c2f.c +++ b/src/c2f.c @@ -154,7 +154,7 @@ double cintgto_norm_(int *n, double *a) */ /* in Fortran, pass an integer(8) to hold the pointer of CINTOpt */ //typedef long CINTOptPtrAsInteger8; -/* + typedef long CINTOptPtrAsInteger8; void cintinit_2e_optimizer_(CINTOptPtrAsInteger8 *optptr, int *atm, int *natm, @@ -178,5 +178,5 @@ void cintdel_optimizer_(CINTOptPtrAsInteger8 *optptr) { cintdel_2e_optimizer_(optptr); } -*/ + #endif diff --git a/src/cint1e_a.c b/src/cint1e_a.c index 94db801..ff2bdb7 100644 --- a/src/cint1e_a.c +++ b/src/cint1e_a.c @@ -83,7 +83,7 @@ CACHE_SIZE_T int1e_r2_origi_spinor(double complex *out, int *dims, int *shls, return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_r2_origi_spinor ALL_CINT1E(int1e_r2_origi) -//ALL_CINT1E_FORTRAN_(cint1e_r2_origi) +ALL_CINT1E_FORTRAN_(int1e_r2_origi) /* based on * '("int1e_r4_origi" (r dot r r dot r \| )) @@ -160,4 +160,4 @@ CACHE_SIZE_T int1e_r4_origi_spinor(double complex *out, int *dims, int *shls, return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_r4_origi_spinor ALL_CINT1E(int1e_r4_origi) -//ALL_CINT1E_FORTRAN_(cint1e_r4_origi) +ALL_CINT1E_FORTRAN_(int1e_r4_origi) diff --git a/src/cint2c2e.c b/src/cint2c2e.c index ea6efad..37f9573 100644 --- a/src/cint2c2e.c +++ b/src/cint2c2e.c @@ -541,5 +541,5 @@ CACHE_SIZE_T int2c2e_spinor(double complex *out, int *dims, int *shls, int *atm, ALL_CINT(int2c2e) -//ALL_CINT_FORTRAN_(cint2c2e) +ALL_CINT_FORTRAN_(int2c2e) diff --git a/src/cint3c1e.c b/src/cint3c1e.c index 2089288..51252ff 100644 --- a/src/cint3c1e.c +++ b/src/cint3c1e.c @@ -548,5 +548,5 @@ CACHE_SIZE_T int3c1e_spinor(double complex *out, int *dims, int *shls, int *atm, ALL_CINT(int3c1e) -//ALL_CINT_FORTRAN_(cint3c1e) +ALL_CINT_FORTRAN_(int3c1e) diff --git a/src/cint3c1e_a.c b/src/cint3c1e_a.c index 30b0b15..b6008ff 100644 --- a/src/cint3c1e_a.c +++ b/src/cint3c1e_a.c @@ -84,7 +84,7 @@ CACHE_SIZE_T int3c1e_r2_origk_spinor(double complex *out, int *dims, int *shls, return CINT3c1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_3c2e1); } // int3c1e_r2_origk_spinor ALL_CINT(int3c1e_r2_origk) -//ALL_CINT_FORTRAN_(cint3c1e_r2_origk) +ALL_CINT_FORTRAN_(int3c1e_r2_origk) /* based on * '("int3c1e_r4_origk" ( \, \, r dot r r dot r)) @@ -162,7 +162,7 @@ CACHE_SIZE_T int3c1e_r4_origk_spinor(double complex *out, int *dims, int *shls, return CINT3c1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_3c2e1); } // int3c1e_r4_origk_spinor ALL_CINT(int3c1e_r4_origk) -//ALL_CINT_FORTRAN_(cint3c1e_r4_origk) +ALL_CINT_FORTRAN_(int3c1e_r4_origk) /* based on * '("int3c1e_r6_origk" ( \, \, r dot r r dot r r dot r)) @@ -299,4 +299,4 @@ CACHE_SIZE_T int3c1e_r6_origk_spinor(double complex *out, int *dims, int *shls, return CINT3c1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_3c2e1); } // int3c1e_r6_origk_spinor ALL_CINT(int3c1e_r6_origk) -//ALL_CINT_FORTRAN_(cint3c1e_r6_origk) +ALL_CINT_FORTRAN_(int3c1e_r6_origk) diff --git a/src/cint3c2e.c b/src/cint3c2e.c index d03fec9..adcf27f 100644 --- a/src/cint3c2e.c +++ b/src/cint3c2e.c @@ -599,5 +599,5 @@ CACHE_SIZE_T int3c2e_spinor(double complex *out, int *dims, int *shls, int *atm, ALL_CINT(int3c2e) -//ALL_CINT_FORTRAN_(cint3c2e) +ALL_CINT_FORTRAN_(int3c2e) From 77f6b6d39c26053d7c48d3a1a52ab36e07a46217 Mon Sep 17 00:00:00 2001 From: MarcusTL12 Date: Thu, 1 Sep 2022 09:34:38 +0200 Subject: [PATCH 2/2] ran auto_intor.cl --- src/autocode/int3c1e.c | 55 +++++++++++++++++++++++++++++++++++++++++- src/autocode/intor1.c | 2 +- 2 files changed, 55 insertions(+), 2 deletions(-) diff --git a/src/autocode/int3c1e.c b/src/autocode/int3c1e.c index 4b9a72e..a0f01ab 100644 --- a/src/autocode/int3c1e.c +++ b/src/autocode/int3c1e.c @@ -151,4 +151,57 @@ envs.f_gout = &CINTgout1e_int3c1e_iprinv; return CINT3c1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_3c2e1i); } // int3c1e_iprinv_spinor ALL_CINT(int3c1e_iprinv) -//ALL_CINT_FORTRAN_(cint3c1e_iprinv) +ALL_CINT_FORTRAN_(int3c1e_iprinv) +static void CINTgout1e_int3c1e_ip1(double *RESTRICT gout, +double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs, int count) { +CINTg3c1e_ovlp(g, envs, count); +int nf = envs->nf; +int nfc = nf * 3; +int ix, iy, iz, n; +DECLARE_GOUT; +double *RESTRICT g0 = g; +double *RESTRICT g1 = g0 + envs->g_size * 3 * SIMDD; +__MD r1; +__MD rs[3]; +G1E_D_I(g1, g0, envs->i_l+0, envs->j_l, envs->k_l); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +rs[0] = MM_LOAD(g1+ix*SIMDD) * MM_LOAD(g0+iy*SIMDD) * MM_LOAD(g0+iz*SIMDD); +rs[1] = MM_LOAD(g0+ix*SIMDD) * MM_LOAD(g1+iy*SIMDD) * MM_LOAD(g0+iz*SIMDD); +rs[2] = MM_LOAD(g0+ix*SIMDD) * MM_LOAD(g0+iy*SIMDD) * MM_LOAD(g1+iz*SIMDD); +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); +}} +void int3c1e_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_3c1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int3c1e_ip1_cart(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_int3c1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int3c1e_ip1; +return CINT3c1e_drv(out, dims, &envs, opt, cache, &c2s_cart_3c1e); +} // int3c1e_ip1_cart +CACHE_SIZE_T int3c1e_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_int3c1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int3c1e_ip1; +return CINT3c1e_drv(out, dims, &envs, opt, cache, &c2s_sph_3c1e); +} // int3c1e_ip1_sph +CACHE_SIZE_T int3c1e_ip1_spinor(double complex *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_int3c1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int3c1e_ip1; +return CINT3c1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_3c2e1); +} // int3c1e_ip1_spinor +ALL_CINT(int3c1e_ip1) +ALL_CINT_FORTRAN_(int3c1e_ip1) diff --git a/src/autocode/intor1.c b/src/autocode/intor1.c index 243999b..90c8d1b 100644 --- a/src/autocode/intor1.c +++ b/src/autocode/intor1.c @@ -1418,7 +1418,7 @@ envs.f_gout = &CINTgout1e_int1e_r4; return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e); } // int1e_r4_spinor ALL_CINT1E(int1e_r4) -//ALL_CINT1E_FORTRAN_(cint1e_r4) +ALL_CINT1E_FORTRAN_(int1e_r4) /* */ void CINTgout1e_int1e_rr(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) { CINTg1e_ovlp(g, envs, count);