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Questions tagged [fortran]

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.

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Problem with installation of Quantum ESPRESSO in Ubuntu 20.04

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
5 votes
1 answer
52 views

Siesta 5.0 compilation fails with "Deferred-length character component 'message' at (1) is not yet supported" message

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
  • 103
3 votes
0 answers
24 views

What do atomConType, atomConnections, and bdc represent in the case of glycine?

The Fortran90 source code associated with the paper by Li et al. [1] gives the following information about an amino acid glycine: ...
user366312's user avatar
  • 2,556
6 votes
1 answer
138 views

wannier90 compilation error (MPI)

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
4 votes
1 answer
234 views

Abaqus UMAT [Fortran]: how to call a function from another function without getting "unresolved external symbol"

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
309 views

Contents of a CHGCAR file and how to read it appropriately in Python? [duplicate]

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
  • 1,637
4 votes
1 answer
119 views

Inverse Matrix Calculation

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
  • 773
6 votes
1 answer
368 views

Reading DCD files using Python without using third party packages?

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
3 votes
2 answers
264 views

Is this "internal error" reproducible when compiling OpenMolcas on other Intel compilers?

The procedure I've been following to build OpenMolcas with an Intel Fortran compiler in the Compute Canada environment is as follows: ...
Nike Dattani - No Free Time's user avatar
3 votes
2 answers
260 views

How to use the GDB debugger with OpenMolcas?

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 - No Free Time's user avatar
13 votes
3 answers
257 views

Improving my programming for computational chemistry/physics

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
  • 271
2 votes
0 answers
58 views

how to incorporate size polydispersity in colloidal suspensions [closed]

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
1 vote
1 answer
106 views

Why does naming a variable "NU" instead of e.g. "ANU" change the output of my UMAT? (Abaqus/Fortran)

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
5 votes
1 answer
467 views

Programming auto-correlation function calculation

I have a set of data (heat flow) values in x, y and z directions for which I have to calculate the auto-correlation function to get the thermal conductivity. I have written a small Fortran90 code but ...
Pascal's user avatar
  • 91
8 votes
1 answer
989 views

How to read QE's wfc*.dat files with python

I'm working with QE 7.0 for the computation of some properties of solids. My working theory requires me to access all the information inside the wfc#c.dat/h5 files, created in the prefix.save ...
Amir K's user avatar
  • 638
5 votes
1 answer
96 views

About the order of indices in basis set expansion

In many books, e.g., Szabo and Ostlund, Helgaker Jorgensen and Olsen, etc etc, the expansion of Hartree-Fock orbital by basis set is written as a kind of $$ \phi_i = \sum_{\mu} C_{\mu i} \chi_{\mu} $$ ...
Lancashire3000's user avatar
7 votes
1 answer
388 views

Exploiting 8-fold symmetry of ERI tensor for building Coulomb and Exchange matrices

I'm trying to write a restricted Hartree Fock code in Fortran that reads in a file of zeroth-iteration 1 and 2 electron integrals (FCIDUMP format) and uses them to do the SCF procedure from an initial ...
user avatar
9 votes
0 answers
262 views

Interacting with pyscf integral library from Fortran [closed]

I would like to use libcint, the integral library in pyscf from Fortran. Its webpage has a Fortran API and developer manual, but ...
Lancashire3000's user avatar
22 votes
9 answers
9k views

How to master Fortran with minimal effort?

Fortran language is used in many first-principles matter modeling codes, such as VASP and QE. These codes usually include many ...
Jack's user avatar
  • 15.2k
9 votes
2 answers
2k views

What is the format of the electron-density data in a CHGCAR file?

Rephrasing the above, what is the pattern in which the electron-density data is stored in the CHGCAR file? I understand that the electron density data in a CHGCAR file is in the form of a 3D Fortran ...
Pranoy Ray's user avatar
  • 1,637