{"id":170,"date":"2020-02-26T12:40:01","date_gmt":"2020-02-26T04:40:01","guid":{"rendered":"https:\/\/www.yemeng.site\/?p=170"},"modified":"2020-11-03T17:35:29","modified_gmt":"2020-11-03T09:35:29","slug":"small-box-fft%e5%ad%a6%e4%b9%a0%e7%ac%94%e8%ae%b0%ef%bc%88%e4%ba%94%ef%bc%89%ef%bc%9a%e5%88%86%e5%9d%97%e7%ae%97%e6%b3%95%e7%9a%84%e5%ae%9e%e7%8e%b0","status":"publish","type":"post","link":"https:\/\/ru.yemeng.site\/?p=170","title":{"rendered":"Small Box FFT\u5b66\u4e60\u7b14\u8bb0\uff08\u4e94\uff09\uff1a\u5206\u5757\u7b97\u6cd5\u7684\u5b9e\u73b0"},"content":{"rendered":"\n<p>\u5728\u8fd9\u4e00\u7bc7\u4e2d\u5c06\u7ed3\u5408\u524d\u4e24\u7bc7\u4e2d\u4ecb\u7ecd\u7684\u5e95\u5c42\u6570\u636e\u7ed3\u6784\u548cFFT\u5b9e\u73b0\uff0c\u4ecb\u7ecd\u7b2c\u4e8c\u7bc7\u4e2d\u63d0\u5230\u7684<a href=\"?p=142#code_SB\">CalculateHartreeSB\u5b50\u7a0b\u5e8f<\/a>\u4e2d\u5206\u5757\u7b97\u6cd5\u662f\u5982\u4f55\u5b9e\u73b0\u7684\uff0c\u5e76\u4e0e\u7b2c\u4e00\u7bc7\u7684<a href=\"?p=80#sec-3\">\u8ba1\u7b97\u6d41\u7a0b<\/a>\u8fdb\u884c\u5bf9\u7167\u3002<\/p>\n\n\n\n<p>\u5728\u8fd9\u4e00\u5b50\u7a0b\u5e8f\u4e2d\u9996\u5148\u5b9a\u4e49\u4e86\u4e00\u4e9b\u6570\u7ec4\u7528\u4e8e\u5b58\u50a8\u5b9e\u7a7a\u95f4\u548c\u5012\u7a7a\u95f4\u4e2d\u4e0d\u540c\u7c7b\u578b\u7684\u7f51\u683c\u6570\u636e\uff1a<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code lang=\"fortran\" class=\"language-fortran\">complex*16, dimension(DSBX%k1, DSBX%k2, DSBX%k3) :: rhoG_DSBX_short\ncomplex*16, dimension(DSBX%k1, DSBX%k2, DSBX%k3) :: potG_DSBX_short\nreal*8, \tdimension(DSBX%n1, DSBX%n2, DSBX%n3) :: rhoR_DSBX_short\nreal*8, \tdimension(DSBX%n1, DSBX%n2, DSBX%n3) :: potR_DSBX_short\ncomplex*16, dimension(SGBX%k1, SGBX%k2, SGBX%k3) :: rhoG_SGBX\nreal*8, \tdimension(SGBX%n1, SGBX%n2, SGBX%n3) :: potR_SGBX\nreal*8, \tdimension(SGBX%n1, SGBX%n2, SGBX%n3) :: rhoR_SGBX\nreal*8, \tdimension(SSBX%n1, SSBX%n2, SSBX%n3) :: potR_SSBX\ncomplex*16, dimension(SSBX%k1, SSBX%k2, SSBX%k3) :: potG_SSBX\nreal*8, \tdimension(DSBX%n1, DSBX%n2, DSBX%n3) :: potR_DSBX_long\ncomplex*16, dimension(DSBX%k1, DSBX%k2, DSBX%k3) :: potG_DSBX_long<\/code><\/pre>\n\n\n\n<p>\u8fd9\u4e9b\u6570\u7ec4\u7684\u547d\u540d\u57fa\u672c\u662f\u9075\u5faa\u81ea\u7136\u8bed\u8a00\uff0c\u6b64\u5904\u4e0d\u518d\u8d58\u8ff0\u3002\u4f7f\u7528\u8fd9\u4e9b\u6570\u7ec4\u548c\u5df2\u7ecf\u9884\u5148\u9876\u7684DGBX\u3001DSBX\u3001SGBX\u548cSSBX\u56db\u4e2aBOX\u7c7b\u578b\u7684\u53d8\u91cf\uff0c\u4e0b\u9762\u5c06\u5206\u6bb5\u4ecb\u7ecd<a href=\"?p=80#sec-3\">\u8ba1\u7b97\u6d41\u7a0b<\/a>\u4e2d\u6bcf\u4e00\u6b65\u5bf9\u5e94\u7684\u5b50\u7a0b\u5e8f\u8c03\u7528\uff0c\u6ce8\u610f\u5230\u5b50\u7a0b\u5e8f\u4e2d\u7528\u5230\u7684\u8f93\u5165\u548c\u8f93\u51fa\u6570\u7ec4rhoIn\u548cpotential\u662f\u4ee5DSBX\u7f51\u683c\u5f62\u5f0f\u5b58\u50a8\u7684\u3002<\/p>\n\n\n\n<div class=\"wp-block-group\"><div class=\"wp-block-group__inner-container is-layout-flow wp-block-group-is-layout-flow\">\n<p><strong>\uff081\uff09\u77ed\u7a0b\u5e93\u4ed1\u52bf\u7684\u8ba1\u7b97<\/strong><\/p>\n\n\n\n<ul class=\"wp-block-list\"><li><span class=\"katex-eq\" data-katex-display=\"false\">\\rho^\\text{s}(\\boldsymbol{r}^\\text{s})\\rightarrow\\rho^\\text{s}(\\boldsymbol{G}^\\text{s})<\/span><\/li><li><span class=\"katex-eq\" data-katex-display=\"false\">\\phi^\\text{s}_\\text{S}(\\boldsymbol{r}^\\text{s})=V_\\text{s}(\\boldsymbol{G}^\\text{s})\\rho^\\text{s}(\\boldsymbol{G}^\\text{s})<\/span><\/li><li><span class=\"katex-eq\" data-katex-display=\"false\">\\phi_\\text{S}^\\text{s}(\\boldsymbol{G}^\\text{s})\\rightarrow\\phi_\\text{S}^\\text{s}(\\boldsymbol{r}^\\text{s})<\/span><\/li><\/ul>\n\n\n\n<p>\u8fd9\u90e8\u5206\u8ba1\u7b97\u5bf9\u5e94\u7684\u8c03\u7528\u4e3a\uff1a<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code lang=\"fortran\" class=\"language-fortran\">call FFT_NEW( DSBX%FFT_STATE, rhoIn, rhoG_DSBX_short )\npotG_DSBX_short = rhoG_DSBX_short * htkernel_short\ncall FFT_NEW( DSBX%FFT_STATE, potG_DSBX_short, potR_DSBX_short )<\/code><\/pre>\n\n\n\n<p>\u8fd9\u91cc\u7684htkernel_short\u5bf9\u5e94<span class=\"katex-eq\" data-katex-display=\"false\">V_\\text{s}(\\boldsymbol{G}^\\text{s})<\/span>\u3002<\/p>\n<\/div><\/div>\n\n\n\n<div class=\"wp-block-group\"><div class=\"wp-block-group__inner-container is-layout-flow wp-block-group-is-layout-flow\">\n<p><strong>\uff082\uff09\u957f\u7a0b\u5e93\u4ed1\u52bf\u7684\u8ba1\u7b97\uff08\u4e00\uff09<\/strong><\/p>\n\n\n\n<ul class=\"wp-block-list\"><li><span class=\"katex-eq\" data-katex-display=\"false\">\\rho^\\text{s}_\\text{m}(\\boldsymbol{G}^\\text{s})=m(\\boldsymbol{G}^\\text{s})\\rho^\\text{s}(\\boldsymbol{G}^\\text{s})<\/span><\/li><li><span class=\"katex-eq\" data-katex-display=\"false\">\\rho^\\text{s}_\\text{m}(\\boldsymbol{G}^\\text{s})\\rightarrow\\rho&#039;^\\text{s}_\\text{m}(\\boldsymbol{G}^\\text{s})<\/span><\/li><li><span class=\"katex-eq\" data-katex-display=\"false\">\\rho&#039;^\\text{s}_\\text{m}(\\boldsymbol{G}^\\text{s})\\rightarrow\\rho&#039;^\\text{s}_\\text{m}(\\boldsymbol{r}&#039;^\\text{s})<\/span><\/li><li><span class=\"katex-eq\" data-katex-display=\"false\">\\rho&#039;^\\text{s}_\\text{m}(\\boldsymbol{r}&#039;^\\text{s})\\rightarrow\\rho&#039;_\\text{m}(\\boldsymbol{r}&#039;)<\/span><\/li><\/ul>\n\n\n\n<p>\u8fd9\u90e8\u5206\u5bf9\u5e94\u7684\u8c03\u7528\u4e3a\uff1a<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code lang=\"fortran\" class=\"language-fortran\">rhoG_DSBX_short = rhoG_DSBX_short * maskG_DSBX\ncall FFT_NEW( DSBX%FFT_STATE, rhoG_DSBX_short, rhoR_DSBX_short )\ncall DSBX_2_SGBX( rhoR_DSBX_short, rhoR_SGBX )<\/code><\/pre>\n\n\n\n<p>\u8fd9\u91cc\u7684maskG_DSBX\u5bf9\u5e94<span class=\"katex-eq\" data-katex-display=\"false\">m(\\boldsymbol{G}^\\text{s})<\/span>\u3002\u6ce8\u610f\u5230\u8fd9\u91cc\u7684\u8ba1\u7b97\u6d41\u7a0b\u662f<span class=\"katex-eq\" data-katex-display=\"false\">\\rho^\\text{s}_\\text{m}(\\boldsymbol{G}^\\text{s})\\rightarrow\\rho^\\text{s}_\\text{m}(\\boldsymbol{r}^\\text{s})\\rightarrow\\rho&#039;_\\text{m}(\\boldsymbol{r}&#039;)<\/span>\uff0c\u4e0e\u7b2c\u4e00\u7bc7\u4e2d\u4e0d\u540c\uff0c\u4f46\u662f\u6548\u679c\u662f\u76f8\u540c\u7684\u3002<\/p>\n<\/div><\/div>\n\n\n\n<div class=\"wp-block-group\"><div class=\"wp-block-group__inner-container is-layout-flow wp-block-group-is-layout-flow\">\n<p><strong>\uff083\uff09\u957f\u7a0b\u5e93\u4ed1\u52bf\u7684\u8ba1\u7b97\uff08\u4e8c\uff09<\/strong><\/p>\n\n\n\n<ul class=\"wp-block-list\"><li><span class=\"katex-eq\" data-katex-display=\"false\">\\rho&#039;_\\text{m}(\\boldsymbol{r}&#039;)\\rightarrow\\rho&#039;_\\text{m}(\\boldsymbol{G})<\/span><\/li><li><span class=\"katex-eq\" data-katex-display=\"false\">\\phi&#039;_\\text{L}(\\boldsymbol{G})=\\rho&#039;_\\text{m}(\\boldsymbol{G})\\cdot[V_\\text{L}(\\boldsymbol{G})\/m(\\boldsymbol{G})]<\/span><\/li><li><span class=\"katex-eq\" data-katex-display=\"false\">\\phi&#039;_\\text{L}(\\boldsymbol{G})\\rightarrow\\phi&#039;_\\text{L}(\\boldsymbol{r}&#039;)<\/span><\/li><\/ul>\n\n\n\n<p>\u8fd9\u90e8\u5206\u5bf9\u5e94\u7684\u8c03\u7528\u4e3a\uff1a <\/p>\n\n\n\n<pre class=\"wp-block-code\"><code lang=\"fortran\" class=\"language-fortran\">if (SGBX%active_proc == .TRUE. ) then\n    CALL FFT_NEW( SGBX%FFT_STATE, rhoR_SGBX, rhoG_SGBX )\n    rhoG_SGBX = rhoG_SGBX * htkernel_long \/ maskG_SGBX\n    CALL FFT_NEW( SGBX%FFT_STATE, rhoG_SGBX, potR_SGBX )\nend if<\/code><\/pre>\n\n\n\n<p>\u8fd9\u91cc\u7684htkernel_long\u5bf9\u5e94\u7684\u662f<span class=\"katex-eq\" data-katex-display=\"false\">V_\\text{L}(\\boldsymbol{G})<\/span>\u3002\u6ce8\u610f\u5230\u7531\u4e8e\u8fd9\u90e8\u5206\u8ba1\u7b97\u662f\u5bf9SGBX\u7f51\u683c\u8fdb\u884c\u5168\u5c40FFT\uff0c\u56e0\u6b64\u53ea\u6709\u7b2c\u4e00\u4e2a\u7f51\u683c\uff08ctive_proc\u6807\u8bb0\u4e3a.TRUE.\uff09\u8fdb\u884c\u76f8\u5173\u8ba1\u7b97\u3002<\/p>\n<\/div><\/div>\n\n\n\n<div class=\"wp-block-group\"><div class=\"wp-block-group__inner-container is-layout-flow wp-block-group-is-layout-flow\">\n<p><strong>\uff084\uff09\u957f\u7a0b\u5e93\u4ed1\u52bf\u7684\u8ba1\u7b97\uff08\u4e09\uff09<\/strong><\/p>\n\n\n\n<ul class=\"wp-block-list\"><li><span class=\"katex-eq\" data-katex-display=\"false\">\\phi&#039;_\\text{L}(\\boldsymbol{r}&#039;)\\rightarrow\\phi&#039;^\\text{s}_\\text{L}(\\boldsymbol{r}&#039;^\\text{s})<\/span><\/li><li><span class=\"katex-eq\" data-katex-display=\"false\">W&#039;^\\text{s}(\\boldsymbol{r}&#039;^\\text{s})=M&#039;(\\boldsymbol{r}&#039;^\\text{s})\\phi&#039;^\\text{s}_\\text{L}(\\boldsymbol{r}&#039;^\\text{s})<\/span><\/li><li><span class=\"katex-eq\" data-katex-display=\"false\">W&#039;^\\text{s}(\\boldsymbol{r}&#039;^\\text{s})\\rightarrow W&#039;^\\text{s}(\\boldsymbol{G}^\\text{s})<\/span><\/li><\/ul>\n\n\n\n<p> \u8fd9\u90e8\u5206\u5bf9\u5e94\u7684\u8c03\u7528\u4e3a\uff1a  <\/p>\n\n\n\n<pre class=\"wp-block-code\"><code lang=\"fortran\" class=\"language-fortran\">call SGBX_2_SSBX( potR_SGBX, potR_SSBX )\ncall GetBufferData( SSBX, potR_SSBX )\npotR_SSBX = potR_SSBX * maskX_SSBX\ncall FFT_NEW( SSBX%FFT_STATE, potR_SSBX, potG_SSBX )<\/code><\/pre>\n\n\n\n<p>\u8fd9\u91cc\u7684maskX_SSBX\u5bf9\u5e94<span class=\"katex-eq\" data-katex-display=\"false\">M&#039;(\\boldsymbol{r}&#039;^\\text{s})<\/span>\u3002\u6ce8\u610f\u5230\u8fd9\u91cc\u8fd8\u8c03\u7528\u4e86\u4e00\u4e2aGetBufferData\u5b50\u7a0b\u5e8f\uff08\u4f4d\u4e8eDataExchange_FillBuffer.f90\u6587\u4ef6\u4e2dDataExchange_FillBuffer\uff09\uff0c\u5176\u4f5c\u7528\u662f\u5c06\u6bcf\u4e2a\u5c0f\u5757\u4e0e\u9644\u8fd126\u4e2a\u5c0f\u5757\u4ea4\u6362\u6838\u5fc3\u90e8\u5206\u6570\u636e\u4ee5\u586b\u5145\u7f13\u51b2\u533a\u3002<\/p>\n<\/div><\/div>\n\n\n\n<div class=\"wp-block-group\"><div class=\"wp-block-group__inner-container is-layout-flow wp-block-group-is-layout-flow\">\n<p><strong>\uff085\uff09\u957f\u7a0b\u5e93\u4ed1\u52bf\u7684\u8ba1\u7b97\uff08\u56db\uff09<\/strong> <\/p>\n\n\n\n<ul class=\"wp-block-list\"><li><span class=\"katex-eq\" data-katex-display=\"false\">W&#039;^\\text{s}(\\boldsymbol{G}^\\text{s})\\rightarrow W^\\text{s}(\\boldsymbol{G}^\\text{s})<\/span><\/li><li><span class=\"katex-eq\" data-katex-display=\"false\">W^\\text{s}(\\boldsymbol{G}^\\text{s})\\rightarrow W^\\text{s}(\\boldsymbol{r}^\\text{s})<\/span><\/li><li><span class=\"katex-eq\" data-katex-display=\"false\">\\phi^\\text{s}_\\text{L}(\\boldsymbol{r}^\\text{s} )=W^\\text{s} (\\boldsymbol{r}^\\text{s})\/M(\\boldsymbol{r}^\\text{s} )<\/span><\/li><\/ul>\n\n\n\n<p> \u8fd9\u90e8\u5206\u5bf9\u5e94\u7684\u8c03\u7528\u4e3a\uff1a<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code lang=\"fortran\" class=\"language-fortran\">call SSBX_2_DSBX( potG_SSBX, potG_DSBX_long )\ncall FFT_NEW( DSBX%FFT_STATE, potG_DSBX_long, potR_DSBX_long )\npotR_DSBX_long = potR_DSBX_long \/ maskX_DSBX<\/code><\/pre>\n\n\n\n<p>\u8fd9\u91cc\u7684maskX_DSBX\u5bf9\u5e94<span class=\"katex-eq\" data-katex-display=\"false\">M(\\boldsymbol{r}^\\text{s})<\/span>\u3002<\/p>\n<\/div><\/div>\n\n\n\n<div class=\"wp-block-group\"><div class=\"wp-block-group__inner-container is-layout-flow wp-block-group-is-layout-flow\">\n<p><strong>\uff086\uff09\u5c06\u77ed\u7a0b\u4e0e\u957f\u7a0b\u5e93\u4ed1\u52bf\u76f8\u52a0<\/strong><\/p>\n\n\n\n<ul class=\"wp-block-list\"><li> <span class=\"katex-eq\" data-katex-display=\"false\">\\phi^\\text{s}(\\boldsymbol{r}^\\text{s})=\\phi_\\text{S}^\\text{s}(\\boldsymbol{r}^\\text{s})+\\phi_\\text{L}^\\text{s}(\\boldsymbol{r}^\\text{s})<\/span><\/li><\/ul>\n\n\n\n<p> \u8fd9\u90e8\u5206\u5bf9\u5e94\u7684\u4ee3\u7801\u4e3a\uff1a   <\/p>\n\n\n\n<pre class=\"wp-block-code\"><code lang=\"fortran\" class=\"language-fortran\">potential = potR_DSBX_short + potR_DSBX_long<\/code><\/pre>\n<\/div><\/div>\n\n\n\n<p>\u53ef\u4ee5\u770b\u5230\uff0c<a href=\"https:\/\/www.yemeng.site\/wp-admin\/post.php?p=142#code_SB\">CalculateHartreeSB\u5b50\u7a0b\u5e8f<\/a>\u4e2d\u7684\u8ba1\u7b97\u8fc7\u7a0b\u4e0e\u7b2c\u4e00\u7bc7\u4e2d\u8ba8\u8bba\u7684<a href=\"?p=80#sec-3\">\u8ba1\u7b97\u6d41\u7a0b<\/a>\u57fa\u672c\u4e0a\u662f\u4e00\u4e00\u5bf9\u5e94\u7684\u3002\u81f3\u6b64\u57fa\u672c\u4e0a\u5b8c\u6210\u4e86\u5bf9\u4e8eSBFFT\u4ee3\u7801\u7684\u521d\u6b65\u5b66\u4e60\u3002<\/p>\n\n\n\n<p>\u5199\u8fd9\u4e00\u7cfb\u5217\u7684\u535a\u5ba2\u7684\u76ee\u7684\u662f\u5b66\u4e60SBFFT\u4ee3\u7801\u7684Fortran\u5b9e\u73b0\uff0c\u4e0b\u4e00\u6b65\u7684\u5de5\u4f5c\u662f\u5c06\u8fd9\u4e00\u7b97\u6cd5\u79fb\u690d\u5230AMD\u516c\u53f8\u7684GPU\u8ba1\u7b97\u5e73\u53f0ROCm\u3002\u5f53\u7136\u8fd9\u91cc\u7684\u8ba8\u8bba\u8fd8\u662f\u5f88\u521d\u6b65\u7684\uff0c\u6ca1\u6709\u6d89\u53ca\u5230\u6bd4\u8f83\u7ec6\u8282\u7684\u5185\u5bb9\uff0c\u6b64\u5916\u5173\u4e8e\u6570\u636e\u8f93\u5165\/\u8f93\u51fa\u3001mask\u51fd\u6570\u7684\u751f\u6210\u7b49\u95ee\u9898\u4e5f\u6ca1\u6709\u6d89\u53ca\u3002\u5728\u79fb\u690d\u5de5\u4f5c\u4e2d\u8fd8\u53ef\u80fd\u9700\u8981\u9488\u5bf9GPU\u7684\u7279\u6027\u5bf9\u6570\u636e\u7ed3\u6784\u8fdb\u884c\u4e00\u5b9a\u7684\u6539\u8fdb\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u5728\u8fd9\u4e00\u7bc7\u4e2d\u5c06\u7ed3\u5408\u524d\u4e24\u7bc7\u4e2d\u4ecb\u7ecd\u7684\u5e95\u5c42\u6570\u636e\u7ed3\u6784\u548cFFT\u5b9e\u73b0\uff0c\u4ecb\u7ecd\u7b2c\u4e8c\u7bc7\u4e2d\u63d0\u5230\u7684CalculateHartreeSB [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[7,9,6],"tags":[8,5],"class_list":["post-170","post","type-post","status-publish","format-standard","hentry","category-7","category-9","category-6","tag-fortran","tag-small-box-fft"],"_links":{"self":[{"href":"https:\/\/ru.yemeng.site\/index.php?rest_route=\/wp\/v2\/posts\/170","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/ru.yemeng.site\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/ru.yemeng.site\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/ru.yemeng.site\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/ru.yemeng.site\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=170"}],"version-history":[{"count":19,"href":"https:\/\/ru.yemeng.site\/index.php?rest_route=\/wp\/v2\/posts\/170\/revisions"}],"predecessor-version":[{"id":226,"href":"https:\/\/ru.yemeng.site\/index.php?rest_route=\/wp\/v2\/posts\/170\/revisions\/226"}],"wp:attachment":[{"href":"https:\/\/ru.yemeng.site\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=170"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/ru.yemeng.site\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=170"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/ru.yemeng.site\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=170"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}