Feature: a promising angle mixing method for non-colinear calculations #3356
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…op into mixing_angle
Qianruipku
approved these changes
Dec 21, 2023
dyzheng
reviewed
Dec 21, 2023
| @@ -1015,6 +1016,17 @@ We recommend the following options: | |||
| - **Description**: the minimum kerker coefficient | |||
| - **Default**: 0.1 | |||
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| ### mixing_angle | |||
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Please update the description in https://abacus.deepmodeling.com/en/latest/advanced/scf/converge.html#charge-mixing for new mixing parameters.
| ### mixing_angle | ||
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| - **Type**: Real | ||
| - **Availability**: Only relevant for non-colinear calculations `nspin=4`. |
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Users often set "lspinorb=1" or "noncolin=1" rather than "nspin=4".
| @@ -235,6 +235,7 @@ class Input | |||
| double mixing_beta_mag; | |||
| double mixing_gg0_mag; | |||
| double mixing_gg0_min; | |||
| double mixing_angle; | |||
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Please add unit-test for this mixing_angle parameter.
| @@ -896,10 +1002,13 @@ double Charge_Mixing::inner_product_recip(std::complex<double>* rho1, std::compl | |||
| double Charge_Mixing::inner_product_recip_new1(std::complex<double>* rho1, std::complex<double>* rho2) | |||
| { | |||
| double rnorm = 0.0; | |||
| // consider a resize for mixing_angle | |||
| int resize_tmp = 1; | |||
| if (GlobalV::NSPIN == 4 && GlobalV::MIXING_ANGLE > 0) resize_tmp = 2; | |||
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I hope you can replace the use of "GlobalV" with local variables or class members in Charge_Mixing code.
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Linked Issue
Fix #3336. As is mentioned in Issue #3336, If one is not interested in the energies of a given magnetic configuration but wants to determine the ground state by relaxing the magnetic moments’ directions, one cannot rely on the standard Broyden mixing algorithm.
To enhance ABACUS's ability to find correct magnetic configuration for non-colinear calculations, I implement a promising mixing method proposed by J. Phys. Soc. Jpn. 82 (2013) 114706.
b.t.w, in this PR, I only realize a special case with angle mixing parameter is 1 NOW.
What's changed?
mixing_angleto control if this method is used.mix_rho_real()andmix_rho_recip_new().resize_tmpin Kerker and inner_product to corporate with new angle mixing method.Charge_Mixing::Kerker_screen_real_test().Notice that:
mixing_angle 1mixing_beta_mag >> mixing_beta, andmixing_beta_magis around 1.