Block
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sanshar
Block implements the density matrix renormalization group (DMRG) algorithm for quantum chemistry.
Replace cpp macro BOOST_1_56_0 by boost builtin macro BOOST_VERSION. This was tested with boost 1.55 and 1.62.
https://sanshar.github.io/Block/build.html The links for the source code and binary downloads are giving a 404 error. For instance: `wget http://www.sunqm.net/pyscf/files/src/block-1.5.3.tar.gz` fails
Hi, I tried to use block from pyscf in windows subsystem linux. I did 1) download binary versions of block1.5 (both serial and parallel, I only want to use the...
Open shell calculation of Li. Strange RDM1 occupation with half of electron and n_alpha - n_beta=0
Using the FCIDUMP generated by the method proposed from previous issue I'm trying to calculate Li atom with 3 electrons. Input file is ``` num_thrds 12 nelec 3 orbitals li_6orb.fcidump...
I know that block mush be compiled with boost 1.55, but I can't find that package anymore, then when I try use 1.71.0 version this error show up: $ make...
Hello, I tried to simulate open-shell system, but BLOCK crashes on reading the FCIDUMP file. For example, I want H2 molecule as open-shell. FCIDUMP file is exported as follows ```...
This need is firstly opened in pyscf issue https://github.com/pyscf/pyscf/issues/357 . 2-particle spin-orbital density matrices , , are needed to analyze spin correlation function
I encounter the following problem: icpc is ver 18 icpc -I-mkl -I./include/ -I./ -I./newmat10/ -I/home/peterc/b66/include -I. -I./modules/generate_blocks/ -I./modules/onepdm -I./modules/twopdm/ -I./modules/npdm -I./modules/two_index_ops -I./modules/three_index_ops -I./modules/four_index_ops -std=c++0x -I./modules/ResponseTheory -I./modules/nevpt2 -I./molcas -I./modules/mps_nevpt -DNDEBUG -Ofast...
Hello, I am struggling in compiling Block on my conda environement. Here are what I used: - g++ 5.2.0 - MPI: no - Openmp 2018.0.0 - boost 1.61.0 - mkl...
