PVPC运行脚本

PAVPC，就是 projection after variation of pair condensate，是最近我和师兄写的代码，托管在：https://gitee.com/luyi07/pvpc.git

1. run.sh

现在给这个代码写一个脚本 run.sh，可以用来计算 (sd) 壳和 (pf) 壳的任意偶偶核的投影能谱和B(E2)值，只需给脚本传递 4 个参数即可：

#!/bin/bash
# ./run.sh x y sd nmini
# variation + LAP + B(E2) for x proton pairs and y neutron pairs in sd shell

pN=$1
nN=$2
shell=$3
nmini=$4
nucleus=p${pN}n${nN}

jsp="example/$shell/$shell.jsp"
int="example/$shell/$shell.pn"
pjpair="output/best-proton.pair"
njpair="output/best-neutron.pair"

echo "======================================================================="
echo "             variation starts "
echo "-----------------------------------------------------------------------"
./pvpc.x << input
v-wo-Pandya               # mode: optimize
$nucleus        # nucleus
$pN             # number of proton pairs
$nN             # number of neutron pairs
$jsp            # file for j-scheme single particle orbits
xpn             # format of interactions: J-scheme P+Q interactions
$int            # file for interactions
y               # scaling
y               # start from random pairs
$nmini                # number of optimized pair condensates
input
echo "-----------------------------------------------------------------------"
echo "             variation ends "
echo "======================================================================="

echo "======================================================================="
echo "             LAP starts "
echo "-----------------------------------------------------------------------"
./pvpc.x << Input
LAP-wo-Pandya                     // mode
$nucleus                    // nucleus
$pN                       // # of proton pairs
$nN                       // # of neutron pairs
$jsp                       // file for j-scheme single particle space
xpn                     // format of interactions
$int                       // file for interactions
y                       // scale or not
1                       // number of pair condensates
$pjpair   $njpair
16                      // Jmax to be projected, not doubled
Input
echo "-----------------------------------------------------------------------"
echo "              LAP ends "
echo "======================================================================="

echo "copy the lowest pairs into sdpairs/ or pfpairs/"
cp $pjpair ${shell}pairs/$nucleus-best-proton.pair
cp $njpair ${shell}pairs/$nucleus-best-neutron.pair

pjpair=${shell}pairs/$nucleus-best-proton.pair
njpair=${shell}pairs/$nucleus-best-neutron.pair
unitchoice=1            # 1/2 for e2fm4 / W.u., 3 for e2fm4 with BAB's hbar omega

echo " ----------------------------------------------- "
echo "         Calculate B(E2) values    "
echo " ----------------------------------------------- "
./pvpc.x << Input
EMtrans                 # mode: E&M transition
$nucleus                # nucleus name
$pN                     # number of proton pairs
$nN                     # number of neutron pairs
$jsp                    # j-scheme single particle info
xpn                     # interaction format
$int                     # interaction file name
y                       # scale or not
1                       # number of pair condensates
$pjpair  $njpair
output/${shell}e2.jQt         # filejQt for transition operator
e                       # electric
2                       # quadrapole
1.5  0.5                # ep, en
$unitchoice                     # choice of unit, 1/2 for e2fm4/W.u.
output/$nucleus.eig         # file for wavefunctions
Input

echo cp output/$nucleus.trans sdpairs/
cp output/$nucleus.trans sdpairs/

赋予脚本可执行权限，然后：

./run.sh 1 1 sd 5

即对 Ne20 求 5 个低能的 pair condensate，然后取能量最低的，进行 LAP 投影，最后把最优的对命名为 pxnx-best-proton.pair, pxnx-best-neutron.pair，拷贝到 sdpairs/ 中，跃迁值命名为 pxnx.trans 也拷贝到 sdpairs/ 中。
如果需要一次算好几个核，可以使用下面的代码：

#!/bin/bash

sleep 30
date

for(( pN = 3; pN <= 3; pN ++ ))
do
        for(( nN = 1; nN <=5; nN ++ ))
        do
                time ./run.sh $pN $nN sd 5
        done
done
date

其中，sleep后面的参数是等待的秒数，设置适当的秒数，可以让办公室电脑等到晚上十点再启动，就不会打扰加班的同事。

2. crank-linear.sh

使用线性约束的crank-pvpc，即最小化 (langle H angle - omega langle J_z angle)。
似乎 crank 相比简单的 variation 会有更多的 minimum。

#!/bin/bash
#   example:  Mg24, omega = 1, optimize for 5 times
#   ./crank-linear.sh 2 2 sd 1 5

pN=$1
nN=$2
shell=$3
omega=$4
nPC=$5
nucleus=p${pN}n${nN}
jsp="example/$shell/$shell.jsp"
int="example/$shell/$shell.pn"
echo "======================================================================="
echo    cranked  variation starts, omega = $omega
echo "-----------------------------------------------------------------------"
./pvpc.x << input
CrankLinear               # mode: optimize
$nucleus          # nucleus
$pN               # number of proton pairs
$nN               # number of neutron pairs
$jsp            # file for j-scheme single particle orbits
xpn             # format of interactions: J-scheme P+Q interactions
$int            # file for interactions
y               # scaling
y               # start from random pairs
$omega          # omega
$nPC            # number of pair condensates
input
echo "-----------------------------------------------------------------------"
echo "  cranked variation ends "
echo "======================================================================="

echo "copy output/best-proton.pair and output/best-neutron.pair into ${shell}pairs/"
cp output/best-proton.pair ${shell}pairs/$nucleus.omega=$omega.proton.pair
cp output/best-neutron.pair ${shell}pairs/$nucleus.omega=$omega.neutron.pair

bash ../sendEmail.sh

sendEmail.sh 是另一个脚本，用来给自己发邮件，通知一声代码跑完了。

#!/bin/bash

LuYi="xx@126.com" #发件人邮箱
pswd="xxx" # stmp password of my email account


sendEmail -o message-charset='utf-8' -xu $LuYi -xp $pswd -t "luyi@qfnu.edu.cn" -u "swagger任务跑完了" -m " " -s smtp.126.com -f luyi19881007@126.com -a
# -o message-charset='utf-8'    encoding of email contents
# -xu/xp                        email account/passwd
# -t                            destination
# -u                            主题
# -m                            正文
# -s                            smtp服务器
# -f                            来自xx的邮件
# -a                            attachment

3. LAP.sh

用线性代数投影方法对sdpairs/, pfpairs/ 中的集体对凝聚进行角动量投影：

#!/bin/bash
# example: Ne20
# ./LAP.sh 1 1 sd

nucleus=test
pN=$1
nN=$2
shell=$3
nucleus=p${pN}n${nN}
jsp="example/$shell/$shell.jsp"
int="example/$shell/$shell.pn"
pjpair=${shell}pairs/$nucleus-best-proton.pair
njpair=${shell}pairs/$nucleus-best-neutron.pair

./pvpc.x << Input
LAP-wo-Pandya                     // mode
$nucleus                // nucleus
$pN                     // # of proton pairs
$nN                     // # of neutron pairs
$jsp                    // file for j-scheme single particle space
xpn                     // format of interactions
$int                    // file for interactions
y                       // scale or not
1                       // number of pair condensates
$pjpair   $njpair
16                      // Jmax to be projected, not doubled
Input

4. e2.sh

使用 sdpairs/ pfpairs/ 中的对，以及 output/pxnx.eig，进行 B(E2) 的计算。

#!/bin/bash
# e.g. B(E2) of Ne20 with pairs from sdpairs/:
#./e2.sh 1 1 sd

pN=$1
nN=$2
shell=$3
nucleus=p${pN}n${nN}
jsp=example/$shell/$shell.jsp
int=example/$shell/$shell.pn
pjpair=${shell}pairs/$nucleus-best-proton.pair
njpair=${shell}pairs/$nucleus-best-neutron.pair
unitchoice=1            # 1/2 for e2fm4 / W.u., 3 for e2fm4 with BAB's hbar omega

echo " ----------------------------------------------- "
echo "         Calculate B(E2) "
echo " ----------------------------------------------- "
./pvpc.x << Input
EMtrans                 # mode: E&M transition
$nucleus                # nucleus name
$pN                     # number of proton pairs
$nN                     # number of neutron pairs
$jsp                    # j-scheme single particle info
xpn                     # interaction format
$int                     # interaction file name
y                       # scale or not
1                       # number of pair condensates
$pjpair  $njpair
output/${shell}e2.jQt         # filejQt for transition operator
e                       # electric
2                       # quadrapole
1.5  0.5                # ep, en
$unitchoice                     # choice of unit, 1/2 for e2fm4/W.u.
output/$nucleus.eig         # file for wavefunctions
Input

echo cp output/$nucleus.trans sdpairs/
cp output/$nucleus.trans sdpairs/