{"id":307,"date":"2013-01-06T18:10:15","date_gmt":"2013-01-07T02:10:15","guid":{"rendered":"http:\/\/www.dereviankogroup.com\/?p=307"},"modified":"2013-11-10T11:24:45","modified_gmt":"2013-11-10T19:24:45","slug":"manual-for-tdhf","status":"publish","type":"post","link":"https:\/\/www.dereviankogroup.com\/dereviankogroup\/rightthere\/manual-for-tdhf\/","title":{"rendered":"Manual for tdhf"},"content":{"rendered":"<p><em>tdhf<\/em> - is a Dirac-Hartree-Fock program developed by Walter R. Johnson<br \/>\nCalculates energies and w.f. of valence electrons.\u00a0Has Breit + QED corrections<\/p>\n<h2>tdhf input<\/h2>\n<p><strong>read(5,1000) ident,jmax,jz,nat,nuc,ion,io, in, inf [format(a4,4i8)]<\/strong><br \/>\nExample Fr 30 87 223 0 0 9 25 1<\/p>\n<p>character*4 $ident =\u00a0atomic element symbol {e.g., Fr}<br \/>\n$jmax =\u00a0# of input fields with shell orbital description (see below)<br \/>\n$jz \u00a0=\u00a0nuclear charge Z (atomic number for neutrals)<br \/>\n$nat =\u00a0atomic mass number A ( atomic weight)<br \/>\n$nuc =\u00a0(unused set to 0)<br \/>\n$ion =\u00a0(unused set to 0)<br \/>\n$io =\u00a0Desired relative precision = 10^(-io) - controls convergence criteria<br \/>\n$in =\u00a0index of the 1-st valence shell in the cards with orbital\u00a0description (below)<br \/>\n$inf = (0 or 1)\u00a00=closed-shell only<br \/>\nif 1 do a solution for valence electron in the frozen core approximation<\/p>\n<p>Cards with orbital description:<br \/>\ntotal number <em>$jmax<\/em> (above)<br \/>\n* ( n(i),kap(i),iof(i),wh(i), i = 1,jmax ) format(3i4,f12.4)<br \/>\ncard format : <em>n kappa iof guessed_energy_in_a.u.<\/em><br \/>\n* n(i): principal quantun number<br \/>\n* kap(i): angular quantum number kappa<\/p>\n<p>if <em>$guessed_energy<\/em> &gt;= 0.0\u00a0it is calculated internally from the hydrogenic formula<br \/>\nThe guessed_energy for valence orbitals better be good,\u00a0since the program gives some dumb answers if the hydrogenic\u00a0default is used.<br \/>\n<em>$iof\u00a0<\/em>governs some internal step, the mixing\u00a0weight between previous and next iteration<\/p>\n<p>the first $in cards describe core orbitals\u00a0the rest $jz -$in are valence orbitals<\/p>\n<p>if $inf was 1 the next input is<br \/>\n$xa xalpha \u00a0(some mixing parameter)<\/p>\n<p><strong>read(5,*) r0,hh,mm<\/strong><\/p>\n<p>These are grid parameters<\/p>\n<p><strong>read(5,*) iparm<\/strong><\/p>\n<p>$iparm = Type of nuclear parameters<br \/>\nif $iparm = 1 rnuc,cnuc,tnuc expected (all in fermis).<\/p>\n<p>if $iparm != 1:\u00a0cnuc,anuc,b2,b4<\/p>\n<p>For example for Fr the relevant input is<br \/>\n1.00 ! iparm<br \/>\n.00000 6.83430 2.30000 !rnuc,cnuc,tnuc<\/p>\n<p>We mostly use\u00a0$iparm = 1. Nuclear parameters can be found here (<a href=\"https:\/\/www.dereviankogroup.com\/dereviankogroup\/rightthere\/wp-content\/uploads\/2013\/11\/NuclearPropsWRJ.pdf\">NuclearPropsWRJ.pdf<\/a>)<br \/>\nIn this table tnuc=2.3 fm;\u00a0rnuc=0.0000\u00a0and the relevant parameter is C(fm)<\/p>\n<p><strong><span style=\"line-height: 1.714285714; font-size: 1rem;\">read(5,*) ex<\/span><\/strong><\/p>\n<p>$ex \u00a0affects amount\u00a0of exchange in the\u00a0Hartree model potential for initializing valence+frozen core potential.<br \/>\nNominal value = 0<\/p>\n","protected":false},"excerpt":{"rendered":"<p>tdhf - is a Dirac-Hartree-Fock program developed by Walter R. Johnson Calculates energies and w.f. of valence electrons.\u00a0Has Breit + QED corrections tdhf input read(5,1000) ident,jmax,jz,nat,nuc,ion,io, in, inf [format(a4,4i8)] Example Fr 30 87 223 0 0 9 25 1 character*4 $ident =\u00a0atomic element symbol {e.g., Fr} $jmax =\u00a0# of input fields with shell orbital description [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_monsterinsights_skip_tracking":false,"_monsterinsights_sitenote_active":false,"_monsterinsights_sitenote_note":"","_monsterinsights_sitenote_category":0,"jetpack_post_was_ever_published":false,"_jetpack_newsletter_access":"","_jetpack_dont_email_post_to_subs":false,"_jetpack_newsletter_tier_id":0,"_jetpack_memberships_contains_paywalled_content":false,"_jetpack_memberships_contains_paid_content":false,"footnotes":"","jetpack_publicize_message":"","jetpack_publicize_feature_enabled":true,"jetpack_social_post_already_shared":true,"jetpack_social_options":{"image_generator_settings":{"template":"highway","default_image_id":0,"font":"","enabled":false},"version":2}},"categories":[12],"tags":[],"class_list":["post-307","post","type-post","status-publish","format-standard","hentry","category-physics"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.4 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>Manual for tdhf - Derevianko Group<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/www.dereviankogroup.com\/dereviankogroup\/rightthere\/manual-for-tdhf\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Manual for tdhf - Derevianko Group\" \/>\n<meta property=\"og:description\" content=\"tdhf - is a Dirac-Hartree-Fock program developed by Walter R. Johnson Calculates energies and w.f. of valence electrons.\u00a0Has Breit + QED corrections tdhf input read(5,1000) ident,jmax,jz,nat,nuc,ion,io, in, inf [format(a4,4i8)] Example Fr 30 87 223 0 0 9 25 1 character*4 $ident =\u00a0atomic element symbol {e.g., Fr} $jmax =\u00a0# of input fields with shell orbital description [&hellip;]\" \/>\n<meta property=\"og:url\" content=\"https:\/\/www.dereviankogroup.com\/dereviankogroup\/rightthere\/manual-for-tdhf\/\" \/>\n<meta property=\"og:site_name\" content=\"Derevianko Group\" \/>\n<meta property=\"article:published_time\" content=\"2013-01-07T02:10:15+00:00\" \/>\n<meta property=\"article:modified_time\" content=\"2013-11-10T19:24:45+00:00\" \/>\n<meta name=\"author\" content=\"Andrei Derevianko\" \/>\n<meta name=\"twitter:label1\" content=\"Written by\" \/>\n\t<meta name=\"twitter:data1\" content=\"Andrei Derevianko\" \/>\n\t<meta name=\"twitter:label2\" content=\"Est. reading time\" \/>\n\t<meta name=\"twitter:data2\" content=\"2 minutes\" \/>\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\\\/\\\/schema.org\",\"@graph\":[{\"@type\":\"Article\",\"@id\":\"https:\\\/\\\/www.dereviankogroup.com\\\/dereviankogroup\\\/rightthere\\\/manual-for-tdhf\\\/#article\",\"isPartOf\":{\"@id\":\"https:\\\/\\\/www.dereviankogroup.com\\\/dereviankogroup\\\/rightthere\\\/manual-for-tdhf\\\/\"},\"author\":{\"name\":\"Andrei Derevianko\",\"@id\":\"https:\\\/\\\/www.dereviankogroup.com\\\/dereviankogroup\\\/rightthere\\\/#\\\/schema\\\/person\\\/1b1937b0e53a2496fbd701dec5ccb395\"},\"headline\":\"Manual for tdhf\",\"datePublished\":\"2013-01-07T02:10:15+00:00\",\"dateModified\":\"2013-11-10T19:24:45+00:00\",\"mainEntityOfPage\":{\"@id\":\"https:\\\/\\\/www.dereviankogroup.com\\\/dereviankogroup\\\/rightthere\\\/manual-for-tdhf\\\/\"},\"wordCount\":326,\"commentCount\":0,\"articleSection\":[\"physics\"],\"inLanguage\":\"en-US\",\"potentialAction\":[{\"@type\":\"CommentAction\",\"name\":\"Comment\",\"target\":[\"https:\\\/\\\/www.dereviankogroup.com\\\/dereviankogroup\\\/rightthere\\\/manual-for-tdhf\\\/#respond\"]}]},{\"@type\":\"WebPage\",\"@id\":\"https:\\\/\\\/www.dereviankogroup.com\\\/dereviankogroup\\\/rightthere\\\/manual-for-tdhf\\\/\",\"url\":\"https:\\\/\\\/www.dereviankogroup.com\\\/dereviankogroup\\\/rightthere\\\/manual-for-tdhf\\\/\",\"name\":\"Manual for tdhf - 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