1.0Quantum Monte Carlohttps://vallico.net/casinoqmcrich600338<blockquote class="wp-embedded-content" data-secret="jjJVBOazt0"><a href="https://vallico.net/casinoqmc/faqs/b7/">B7. What is the ‘Kinetic energy check’ that appears after VMC equilibration? Why does it say that the gradient or Laplacian is ‘poor’? What does it mean if it fails?</a></blockquote><iframe sandbox="allow-scripts" security="restricted" src="https://vallico.net/casinoqmc/faqs/b7/embed/#?secret=jjJVBOazt0" width="600" height="338" title="“B7. What is the ‘Kinetic energy check’ that appears after VMC equilibration? Why does it say that the gradient or Laplacian is ‘poor’? What does it mean if it fails?” — Quantum Monte Carlo" data-secret="jjJVBOazt0" frameborder="0" marginwidth="0" marginheight="0" scrolling="no" class="wp-embedded-content"></iframe><script> /*! This file is auto-generated */ !function(d,l){"use strict";l.querySelector&&d.addEventListener&&"undefined"!=typeof URL&&(d.wp=d.wp||{},d.wp.receiveEmbedMessage||(d.wp.receiveEmbedMessage=function(e){var t=e.data;if((t||t.secret||t.message||t.value)&&!/[^a-zA-Z0-9]/.test(t.secret)){for(var s,r,n,a=l.querySelectorAll('iframe[data-secret="'+t.secret+'"]'),o=l.querySelectorAll('blockquote[data-secret="'+t.secret+'"]'),c=new RegExp("^https?:$","i"),i=0;i<o.length;i++)o[i].style.display="none";for(i=0;i<a.length;i++)s=a[i],e.source===s.contentWindow&&(s.removeAttribute("style"),"height"===t.message?(1e3<(r=parseInt(t.value,10))?r=1e3:~~r<200&&(r=200),s.height=r):"link"===t.message&&(r=new URL(s.getAttribute("src")),n=new URL(t.value),c.test(n.protocol))&&n.host===r.host&&l.activeElement===s&&(d.top.location.href=t.value))}},d.addEventListener("message",d.wp.receiveEmbedMessage,!1),l.addEventListener("DOMContentLoaded",function(){for(var e,t,s=l.querySelectorAll("iframe.wp-embedded-content"),r=0;r<s.length;r++)(t=(e=s[r]).getAttribute("data-secret"))||(t=Math.random().toString(36).substring(2,12),e.src+="#?secret="+t,e.setAttribute("data-secret",t)),e.contentWindow.postMessage({message:"ready",secret:t},"*")},!1)))}(window,document); //# sourceURL=https://vallico.net/casinoqmc/wp-includes/js/wp-embed.min.js </script> In this check, CASINO computes the numerical gradient and Laplacian of the wave function at a VMC-equilibrated configuration by finite differences with respect to the position of an electron. The results are compared against the analytic gradient and Laplacian, which are used in the computation of kinetic energies all over CASINO. CASINO reports the degree … Continue reading →