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issp-center-dev / mVMC

A numerical solver package for a wide range of quantum lattice models based on many-variable Variational Monte Carlo method
http://www.pasums.issp.u-tokyo.ac.jp/mvmc/en/
GNU General Public License v3.0
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m_z > 0? #20

Closed nikita-astronaut closed 3 years ago

nikita-astronaut commented 3 years ago

Dear mVMC developers,

I am trying my system away from the SU(2)--symmetric point. I know, that in order to switch off total spin projection, I need to apply NSPGaussLeg 1.

Now I want to consider total magnetization m_z > 0. I try to employ the Modpara.def file like this:

--------------------
Model_Parameters   0
--------------------
VMC_Cal_Parameters
--------------------
CDataFileHead  zvo
CParaFileHead  zqp
--------------------
NVMCCalMode    0
--------------------
NDataIdxStart  1
NDataQtySmp    1
--------------------
Nsite          ...
Ncond         0
2Sz            2
NSPGaussLeg    1
NSPStot        2
NMPTrans       ...
NSROptItrStep  1000
DSROptRedCut   0.0010000000
DSROptStaDel   0.0200000000
DSROptStepDt   0.0200000000
NVMCWarmUp     10
NVMCInterval   1
NVMCSample     3000
NExUpdatePath  2
RndSeed        1
NSplitSize     1
NExUpdatePath  2
NExUpdatePath  2
NStore         0
NSRCG          1

But the code crushes saying the file is incomplete. But it works perfectly if I set 2 Sz = 0.

Could you please clarify, what parameters should I employ in this case to obtain non-zero magnetization sector? Thanks a lot!

Best wishes, Nikita

xrq-phys commented 3 years ago

I'm not sure if this is the cause but genetic pair-product orbitals are needed for 2Sz!=0 computations.

I would suggest running vmcdry.out with 2Sz=2 in its input and compare the generated file structure.

Hope it helps.

On Reiwa 2 Oct 26, Mon at 9:46 PM Nikita Astrakhantsev < notifications@github.com> wrote:

Dear mVMC developers,

I am trying my system away from the SU(2)--symmetric point. I know, that in order to switch off total spin projection, I need to apply NSPGaussLeg 1.

Now I want to consider total magnetization m_z > 0. I try to employ the Modpara.def file like this:

Model_Parameters 0

VMC_Cal_Parameters

CDataFileHead zvo CParaFileHead zqp

NVMCCalMode 0

NDataIdxStart 1 NDataQtySmp 1

Nsite ... Ncond 0 2Sz 2 NSPGaussLeg 1 NSPStot 2 NMPTrans ... NSROptItrStep 1000 DSROptRedCut 0.0010000000 DSROptStaDel 0.0200000000 DSROptStepDt 0.0200000000 NVMCWarmUp 10 NVMCInterval 1 NVMCSample 3000 NExUpdatePath 2 RndSeed 1 NSplitSize 1 NExUpdatePath 2 NExUpdatePath 2 NStore 0 NSRCG 1

But the code crushes saying the file is incomplete. But it works perfectly if I set 2 Sz = 0.

Could you please clarify, what parameters should I employ in this case to obtain non-zero magnetization sector? Thanks a lot!

Best wishes, Nikita

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nikita-astronaut commented 3 years ago

Thanks a lot!