Skip to content

Commit 63d2694

Browse files
committed
add notes for Ccp_Type
1 parent cd5ed75 commit 63d2694

File tree

1 file changed

+17
-7
lines changed

1 file changed

+17
-7
lines changed

source/module_ri/conv_coulomb_pot_k.h

Lines changed: 17 additions & 7 deletions
Original file line numberDiff line numberDiff line change
@@ -9,13 +9,23 @@
99

1010
namespace Conv_Coulomb_Pot_K
1111
{
12-
enum class Ccp_Type{ // parameter:
13-
Ccp, //
14-
Hf, // "hf_Rcut"
15-
Erfc, // "hse_omega"
16-
Erf, // "hse_omega", "hf_Rcut"
17-
Cam, // "hse_omega", "hybrid_alpha", "hybrid_beta", "hf_Rcut"
18-
Ccp_Cam // "hse_omega", "hybrid_alpha", "hybrid_beta"
12+
enum class Ccp_Type{ // parameter:
13+
// bare Coulomb
14+
// 1/r
15+
Ccp,
16+
// Spencer-Alavi truncated bare Coulomb
17+
Hf, // "hf_Rcut"
18+
// short-range Coulomb
19+
// erfc(omega * r) / r
20+
Erfc, // "hse_omega"
21+
// truncated long-range Coulomb
22+
// erf(omega * r) / r
23+
Erf, // "hse_omega", "hf_Rcut"
24+
// Coulomb-attenuating method for truncated range-separated Coulomb
25+
Cam, // "hse_omega", "hybrid_alpha", "hybrid_beta", "hf_Rcut"
26+
// Coulomb-attenuating method for range-separated Coulomb
27+
// (alpha + beta * erfc(omega * r)) / r
28+
Ccp_Cam // "hse_omega", "hybrid_alpha", "hybrid_beta"
1929
};
2030

2131
template<typename T> T cal_orbs_ccp(

0 commit comments

Comments
 (0)