1.0Quantum Monte Carlohttps://vallico.net/casinoqmcrich600338<blockquote class="wp-embedded-content" data-secret="NWjKG1VJ8y"><a href="https://vallico.net/casinoqmc/faqs/b5/">B5. I’ve done VMC + varmin + VMC, and the energy (or variance) of the second VMC calculation is greater than the final ‘mean energy’ reported during varmin. Does this mean that the optimization has failed?</a></blockquote><iframe sandbox="allow-scripts" security="restricted" src="https://vallico.net/casinoqmc/faqs/b5/embed/#?secret=NWjKG1VJ8y" width="600" height="338" title="“B5. I’ve done VMC + varmin + VMC, and the energy (or variance) of the second VMC calculation is greater than the final ‘mean energy’ reported during varmin. Does this mean that the optimization has failed?” — Quantum Monte Carlo" data-secret="NWjKG1VJ8y" 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> Short answer: No, you must compare the VMC energies and variances and ignore what varmin tells you. Optimization fails if the energy of the second VMC run is significantly greater than that of the first VMC run. Long answer: The ‘unreweighted variance’ is a good target function to minimize to lower the TRUE energy (that … Continue reading →