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Fixed calls to fortran interface macros. Fortran example now runs. #15

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Fixed calls to fortran interface macros. Fortran example now runs. #15

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7c58cb1
Fixed calls to fortran interface macros
MarcusTL12 May 11, 2022
3cef099
Merge branch 'master' of https://github.com/sunqm/qcint
MarcusTL12 May 31, 2022
352cfa6
Merge branch 'master' of https://github.com/sunqm/qcint
MarcusTL12 Jun 21, 2022
bd467f3
Merge branch 'master' of https://github.com/sunqm/qcint
MarcusTL12 Jun 28, 2022
fcce86a
Merge branch 'master' of https://github.com/sunqm/qcint
MarcusTL12 Sep 1, 2022
77f6b6d
ran auto_intor.cl
MarcusTL12 Sep 1, 2022
7186213
Merge branch 'master' of https://github.com/sunqm/qcint
MarcusTL12 Dec 7, 2022
48dc417
Merge branch 'master' of https://github.com/sunqm/qcint
MarcusTL12 Jan 9, 2023
d34e897
Merge branch 'sunqm:master' into master
MarcusTL12 Apr 29, 2023
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10 changes: 5 additions & 5 deletions scripts/gen-code.cl
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Original file line number Diff line number Diff line change
Expand Up @@ -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)
Expand Down Expand Up @@ -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)
Expand Down Expand Up @@ -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)
Expand Down Expand Up @@ -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)
Expand Down Expand Up @@ -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))

;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Expand Down
16 changes: 8 additions & 8 deletions src/autocode/breit1.c
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Original file line number Diff line number Diff line change
Expand Up @@ -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)
/* <SIGMA DOT P k i|BREIT-R1 |R0 SIGMA DOT P j l> : 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,
Expand Down Expand Up @@ -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)
/* <k SIGMA DOT P i|BREIT-R1 |R0 j SIGMA DOT P l> : 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,
Expand Down Expand Up @@ -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)
/* <SIGMA DOT P k SIGMA DOT P i|BREIT-R1 |R0 j l> : 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,
Expand Down Expand Up @@ -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)
/* <k i|BREIT-R2 |SIGMA DOT P j R0 SIGMA DOT P l> : 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,
Expand Down Expand Up @@ -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)
/* <SIGMA DOT P k i|BREIT-R2 |SIGMA DOT P j R0 l> : 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,
Expand Down Expand Up @@ -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)
/* <k SIGMA DOT P i|BREIT-R2 |j R0 SIGMA DOT P l> : 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,
Expand Down Expand Up @@ -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)
/* <SIGMA DOT P k SIGMA DOT P i|BREIT-R2 |j R0 l> : 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,
Expand Down Expand Up @@ -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)
8 changes: 4 additions & 4 deletions src/autocode/deriv3.c
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Original file line number Diff line number Diff line change
Expand Up @@ -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)
/* <NABLA NABLA NABLA i|RINV |j> */
void CINTgout1e_int1e_ipipiprinv(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) {
CINTg1e_nuc(g, envs, count, -1);
Expand Down Expand Up @@ -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)
/* <NABLA NABLA i|NUC |NABLA j> */
void CINTgout1e_int1e_ipipnucip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) {
int nf = envs->nf;
Expand Down Expand Up @@ -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)
/* <NABLA NABLA i|RINV |NABLA j> */
void CINTgout1e_int1e_ipiprinvip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) {
CINTg1e_nuc(g, envs, count, -1);
Expand Down Expand Up @@ -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)
22 changes: 11 additions & 11 deletions src/autocode/dkb.c
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Original file line number Diff line number Diff line change
Expand Up @@ -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)
/* <SIGMA DOT P i|NUC |j> */
void CINTgout1e_int1e_spnuc(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) {
int nf = envs->nf;
Expand Down Expand Up @@ -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)
/* <k SIGMA DOT P i|R12 |j l> : 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,
Expand Down Expand Up @@ -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)
/* <k i|R12 |SIGMA DOT P j l> : 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,
Expand Down Expand Up @@ -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)
/* <SIGMA DOT P k i|R12 |j SIGMA DOT P l> : 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,
Expand Down Expand Up @@ -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)
/* <SIGMA DOT P k SIGMA DOT P i|R12 |j l> : 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,
Expand Down Expand Up @@ -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)
/* <SIGMA DOT P k i|R12 |SIGMA DOT P j l> : 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,
Expand Down Expand Up @@ -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)
/* <k SIGMA DOT P i|R12 |j SIGMA DOT P l> : 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,
Expand Down Expand Up @@ -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)
/* <k i|R12 |SIGMA DOT P j SIGMA DOT P l> : 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,
Expand Down Expand Up @@ -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)
/* <SIGMA DOT P k SIGMA DOT P i|R12 |j SIGMA DOT P l> : 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,
Expand Down Expand Up @@ -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)
/* <SIGMA DOT P k i|R12 |SIGMA DOT P j SIGMA DOT P l> : 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,
Expand Down Expand Up @@ -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)
14 changes: 7 additions & 7 deletions src/autocode/gaunt1.c
View file
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Original file line number Diff line number Diff line change
Expand Up @@ -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)
/* <SIGMA DOT P k i|GAUNT |SIGMA DOT P j l> : 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,
Expand Down Expand Up @@ -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)
/* <k SIGMA DOT P i|GAUNT |j SIGMA DOT P l> : 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,
Expand Down Expand Up @@ -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)
/* <SIGMA DOT P k SIGMA DOT P i|GAUNT |j l> : 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,
Expand Down Expand Up @@ -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)
/* <k RC CROSS SIGMA i|GAUNT |j SIGMA DOT P l> : 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,
Expand Down Expand Up @@ -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)
/* <k R CROSS SIGMA i|GAUNT |j SIGMA DOT P l> : 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,
Expand Down Expand Up @@ -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)
/* <k G i|GAUNT |SIGMA DOT P j SIGMA DOT P l> : 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,
Expand Down Expand Up @@ -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)
20 changes: 10 additions & 10 deletions src/autocode/grad1.c
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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)
/* <i|OVLP |NABLA j> */
void CINTgout1e_int1e_ovlpip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) {
CINTg1e_ovlp(g, envs, count);
Expand Down Expand Up @@ -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)
/* <NABLA i|OVLP |P DOT P j> */
void CINTgout1e_int1e_ipkin(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) {
CINTg1e_ovlp(g, envs, count);
Expand Down Expand Up @@ -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)
/* <i|OVLP |P DOT P NABLA j> */
void CINTgout1e_int1e_kinip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) {
CINTg1e_ovlp(g, envs, count);
Expand Down Expand Up @@ -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)
/* <NABLA i|NUC |j> */
void CINTgout1e_int1e_ipnuc(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) {
int nf = envs->nf;
Expand Down Expand Up @@ -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)
/* <NABLA i|RINV |j> */
void CINTgout1e_int1e_iprinv(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) {
CINTg1e_nuc(g, envs, count, -1);
Expand Down Expand Up @@ -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)
/* <NABLA SIGMA DOT P i|NUC |SIGMA DOT P j> */
void CINTgout1e_int1e_ipspnucsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) {
int nf = envs->nf;
Expand Down Expand Up @@ -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)
/* <NABLA SIGMA DOT P i|RINV |SIGMA DOT P j> */
void CINTgout1e_int1e_ipsprinvsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) {
CINTg1e_nuc(g, envs, count, -1);
Expand Down Expand Up @@ -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)
/* <P* NABLA i|NUC DOT P |j> */
void CINTgout1e_int1e_ippnucp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) {
int nf = envs->nf;
Expand Down Expand Up @@ -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)
/* <P* NABLA i|RINV DOT P |j> */
void CINTgout1e_int1e_ipprinvp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) {
CINTg1e_nuc(g, envs, count, -1);
Expand Down Expand Up @@ -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)
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