Skip to main content
Matter Modeling

Questions tagged [fortran]

Ask Question

For questions related to interpreting/debugging FORTRAN modeling code. Note, this tag need not be used for every question about FORTRAN software (like MOLPRO). It is only need for questions directly concerned with the code of such programs.

22 questions
Newest Active Bountied Unanswered
4 votes
1 answer
139 views

Preamble More than 6 years ago I started the thread "Restarts during perturbative corrections" on the MRCC forum. Mihaly Kallay, the lead author of MRCC wrote: "Dear Nike, ...
Nike Dattani's user avatar
  • 38.6k
4 votes
1 answer
171 views

NOTE: I've just stepped into this field of modelling and am very new to using tools like Quantum Espresso. So, please correct if I'm wrong I have configured QE to run on GPU and received a success ...
stu-webb's user avatar
  • 43
1 vote
0 answers
107 views

I am a beginner in using the Abinit software. For several weeks, I have been trying to perform calculations with a specified number of k-points (Program received signal SIGSEGV: Segmentation fault - ...
ahmed1234's user avatar
  • 19
4 votes
0 answers
99 views

While installing Quantum ESPRESSO, I encountered the following compilation errors related to type specifiers in /usr/include/x86_64-linux-gnu/bits/floatn-common.h: ...
Fouad Keramsi's user avatar
  • 41
5 votes
1 answer
160 views

I am trying to compile the new siesta 5.0 but the compilation fails right from the start with "Deferred-length character component 'message' at (1) is not yet supported" error message. The ...
Boubacar's user avatar
  • 183
6 votes
1 answer
468 views

I tried to build wannier90 for parallel execution in a fedora system. However, I encounter with the following issue repetitively. ...
wenusara satheekshana's user avatar
  • 325
4 votes
1 answer
372 views

I am currently working on implementing a material model in an Abaqus UMAT. The code is structured like this ...
Noco's user avatar
  • 121
5 votes
1 answer
815 views

Rephrasing the above, what is the content of the data in the CHGCAR file? Is the data part shown below representative of the electron-charge density or is it the actual charge in the system and I have ...
Pranoy Ray's user avatar
  • 1,649
4 votes
1 answer
178 views

I am working on the charge transport calculation, based on the non-equilibrium green function method, for the Hamiltonian with the non-orthogonal basis. Suppose $H$ and $S$ are the Kohn-Sham ...
Kieran's user avatar
  • 1,103
7 votes
1 answer
611 views

I am trying to read a Nanoscale Molecular Dynamics (NAMD), Dihedral Coordinates (DCD) file using Python. Following the code given at here to read DCD files using Fortran, I have written the following ...
Hemanth Haridas's user avatar
  • 5,316
3 votes
2 answers
339 views

The procedure I've been following to build OpenMolcas with an Intel Fortran compiler in the Compute Canada environment is as follows: ...
Nike Dattani's user avatar
  • 38.6k
5 votes
2 answers
333 views

I would like to follow how some variables are changing during an OpenMolcas calculation, and adding WRITE statements has become too tedious. I've compiled with the <...
Nike Dattani's user avatar
  • 38.6k
13 votes
3 answers
390 views

What are some good textbooks or online resources to improve my skills in C++, C and Fortran, specifically for computational chemistry. For example, I am interested in learning about parallelisation ...
Fracton's user avatar
  • 333
2 votes
0 answers
86 views

Basically, I'm working on spherical colloids and investigating the phase behavior of these monodisperse colloids using Monte Carlo simulations (Fortran 77 coding). Now I want to introduce size ...
siva ram's user avatar
  • 21
1 vote
1 answer
173 views

I am starting to learn how to write UMATs in Abaqus, so I took the most simple example, which is linear elasticity (Hooke's law), and implemented it. I tested it on a 3D-rectangular body with a fixed ...
Noco's user avatar
  • 121

15 30 50 per page
1
2