scf.yield (scf::YieldOp) ¶ Loop yield and termination operation. Syntax: operation ::= `scf.yield` attr-dict ($results^ `:` type($results))? The scf.yield operation yields an SSA value from the SCF dialect op region and terminates the regions. The semantics of how the values are yielded is defined by the parent operation.

4 天之前 · Generate a pipelined version of the scf.for loop based on the schedule given as option. This applies the mechanical transformation of changing the loop and generating the prologue/epilogue for the pipelining and doesn't make any decision regarding the schedule. Based on the options the loop is split into several stages.

2023年5月14日 · SCF是否容易收敛和结构的合理性关系极大，化学意义越强的结构通常越容易收敛。 因此遇到SCF很难收敛时，需要结合结构化学、固体物理常识检查结构是否靠谱，如模型是否有意义、是否漏了原子、是否某些原子所处的化学环境和实际明显不符（如过渡金属本该与配体成键的地方却光秃秃地悬着）等等。 且要结合图像肉眼检查，确保不存在不该出现的结构严重扭曲、盒子边缘原子和周期镜像原子发生过近接触等问题。 若有这些问题，即便SCF收敛了，结果 …

The "Self Consistent Field" SCF) Loop and Some Relevant Input Parameters for Quantum--ESPRESSO ˘

20 小时之前 · Rewrite a for loop with bounds defined by an affine.min with a constant into 2 loops after checking i...

SCF Dialect 用于表示（有时转换）计算的结构，且不会影响有效载荷。 它也是 Affine Dialect 和 Linalg Dialect 的常见 lowering 目标，也可以用作从较低级别表示（如 C语言） 接入 MLIR CodeGen 基础设施的入口点 。

2025年1月15日 · 简单的来说，SCF收敛是几何优化过程中【每一步】几何优化的一次循环（以RMSDP、MaxDP和DE为收敛限）；而几何优化其实相当于大循环（以Maximum Force 、RMS Force 、Maximum Displacement 和RMS Displacement 四个几何收敛判据为收敛限）

2020年7月25日 · 你指的是几何优化中SCF有没收敛的情况？如果指的是这个问题，可以看“aborting loop because EDIFF is reac ...

2025年3月12日 · When we bufferize a loop, we basically treat a loop body as a separate program that we look at in isolation. The analysis sees the iter_arg, but it doesn’t know anything about it. When there’s no loop, the analysis has more information about the operands of your linalg.add.

Method used to bring the outer loop to a stationary point [Edit on GitHub] Usage: STEP_SIZE -1.0. The initial step_size used in the optimizer (currently steepest descent). Note that in cases where a sadle point is sought for (constrained DFT), this can be negative.