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Addition of dipole/quadrupole gradient integrals #131

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Addition of dipole/quadrupole gradient integrals #131

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84883a5
Addition of dipole/quadrupole gradient integrals
robin-dahl Jul 21, 2026
ac8ac7e
added 3c2e declaration
robin-dahl Jul 23, 2026
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29 changes: 29 additions & 0 deletions include/cint_funcs.h
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Original file line number Diff line number Diff line change
Expand Up @@ -628,6 +628,30 @@ extern CINTIntegralFunction int1e_ovlpip_cart;
extern CINTIntegralFunction int1e_ovlpip_sph;
extern CINTIntegralFunction int1e_ovlpip_spinor;

/* <NABLA i|OVLP |R j> */
extern CINTOptimizerFunction int1e_ipr_origj_optimizer;
extern CINTIntegralFunction int1e_ipr_origj_cart;
extern CINTIntegralFunction int1e_ipr_origj_sph;
extern CINTIntegralFunction int1e_ipr_origj_spinor;

/* <i|OVLP |NABLA R j> */
extern CINTOptimizerFunction int1e_r_origj_ip_optimizer;
extern CINTIntegralFunction int1e_r_origj_ip_cart;
extern CINTIntegralFunction int1e_r_origj_ip_sph;
extern CINTIntegralFunction int1e_r_origj_ip_spinor;

/* <NABLA i|OVLP |R R j> */
extern CINTOptimizerFunction int1e_iprr_origj_optimizer;
extern CINTIntegralFunction int1e_iprr_origj_cart;
extern CINTIntegralFunction int1e_iprr_origj_sph;
extern CINTIntegralFunction int1e_iprr_origj_spinor;

/* <i|OVLP |NABLA R R j> */
extern CINTOptimizerFunction int1e_rr_origj_ip_optimizer;
extern CINTIntegralFunction int1e_rr_origj_ip_cart;
extern CINTIntegralFunction int1e_rr_origj_ip_sph;
extern CINTIntegralFunction int1e_rr_origj_ip_spinor;

/* <NABLA i|OVLP |P DOT P j> */
extern CINTOptimizerFunction int1e_ipkin_optimizer;
extern CINTIntegralFunction int1e_ipkin_cart;
Expand Down Expand Up @@ -952,6 +976,11 @@ extern CINTIntegralFunction int2e_ipvip1ipvip2_cart;
extern CINTIntegralFunction int2e_ipvip1ipvip2_sph;
extern CINTIntegralFunction int2e_ipvip1ipvip2_spinor;

/* (i j|R12 |k) */
extern CINTOptimizerFunction int3c2e_optimizer;
extern CINTIntegralFunction int3c2e_cart;
extern CINTIntegralFunction int3c2e_sph;

/* (NABLA i j|R12 |k) */
extern CINTOptimizerFunction int3c2e_ip1_optimizer;
extern CINTIntegralFunction int3c2e_ip1_cart;
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4 changes: 4 additions & 0 deletions scripts/auto_intor.cl
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Expand Up @@ -124,6 +124,10 @@
(gen-cint "grad1.c"
'("int1e_ipovlp" (nabla \|))
'("int1e_ovlpip" (\| nabla))
'("int1e_ipr_origj" (-1 nabla \| r))
'("int1e_r_origj_ip" (-1 \| nabla r))
'("int1e_iprr_origj" (-1 nabla \| r r))
'("int1e_rr_origj_ip" (-1 \| nabla r r))
'("int1e_ipkin" (.5 nabla \| p dot p))
'("int1e_kinip" (.5 \| p dot p nabla))
'("int1e_ipnuc" (nabla \| nuc \|))
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