mirror of
https://github.com/pfloos/quack
synced 2024-12-22 12:23:50 +01:00
AbdAmmar
GitHub
commit
1cccc81c0d
43
PyDuck.py
43
PyDuck.py
@ -1,6 +1,6 @@
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#!/usr/bin/env python
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#!/usr/bin/env python
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import os
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import os, sys
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import argparse
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import argparse
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import pyscf
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import pyscf
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from pyscf import gto
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from pyscf import gto
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@ -8,6 +8,10 @@ import numpy as np
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import subprocess
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import subprocess
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#Find the value of the environnement variable QUACK_ROOT. If not present we use the current repository
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#Find the value of the environnement variable QUACK_ROOT. If not present we use the current repository
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if "QUACK_ROOT" not in os.environ:
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print("Please set the QUACK_ROOT environment variable, for example:\n")
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print("$ export QUACK_ROOT={0}".format(os.getcwd()))
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sys.exit(1)
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QuAcK_dir=os.environ.get('QUACK_ROOT','./')
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QuAcK_dir=os.environ.get('QUACK_ROOT','./')
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#Create the argument parser object and gives a description of the script
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#Create the argument parser object and gives a description of the script
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@ -37,7 +41,7 @@ print_2e=args.print_2e
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working_dir=args.working_dir
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working_dir=args.working_dir
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#Read molecule
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#Read molecule
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f = open(QuAcK_dir + '/mol/' + xyz,'r')
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f = open(working_dir+'/mol/'+xyz,'r')
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lines = f.read().splitlines()
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lines = f.read().splitlines()
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nbAt = int(lines.pop(0))
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nbAt = int(lines.pop(0))
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lines.pop(0)
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lines.pop(0)
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@ -70,6 +74,7 @@ nelec=mol.nelec #Access the number of electrons
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nalpha=nelec[0]
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nalpha=nelec[0]
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nbeta=nelec[1]
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nbeta=nelec[1]
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subprocess.call(['mkdir', '-p', working_dir+'/input'])
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f = open(working_dir+'/input/molecule','w')
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f = open(working_dir+'/input/molecule','w')
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f.write('# nAt nEla nElb nCore nRyd\n')
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f.write('# nAt nEla nElb nCore nRyd\n')
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f.write(str(mol.natm)+' '+str(nalpha)+' '+str(nbeta)+' '+str(0)+' '+str(0)+'\n')
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f.write(str(mol.natm)+' '+str(nalpha)+' '+str(nbeta)+' '+str(0)+' '+str(0)+'\n')
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@ -79,7 +84,8 @@ for i in range(len(list_pos_atom)):
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f.close()
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f.close()
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#Compute nuclear energy and put it in a file
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#Compute nuclear energy and put it in a file
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subprocess.call(['rm', working_dir + '/int/ENuc.dat'])
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subprocess.call(['mkdir', '-p', working_dir+'/int'])
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subprocess.call(['rm', '-f', working_dir + '/int/ENuc.dat'])
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f = open(working_dir+'/int/ENuc.dat','w')
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f = open(working_dir+'/int/ENuc.dat','w')
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f.write(str(mol.energy_nuc()))
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f.write(str(mol.energy_nuc()))
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f.write(' ')
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f.write(' ')
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@ -93,14 +99,14 @@ dipole = mol.intor('int1e_r') #Matrix elements of the x, y, z operators
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x,y,z = dipole[0],dipole[1],dipole[2]
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x,y,z = dipole[0],dipole[1],dipole[2]
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norb = len(ovlp) # nBAS_AOs
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norb = len(ovlp) # nBAS_AOs
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subprocess.call(['rm', working_dir + '/int/nBas.dat'])
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subprocess.call(['rm', '-f', working_dir + '/int/nBas.dat'])
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f = open(working_dir+'/int/nBas.dat','w')
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f = open(working_dir+'/int/nBas.dat','w')
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f.write(" {} ".format(str(norb)))
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f.write(" {} ".format(str(norb)))
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f.close()
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f.close()
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def write_matrix_to_file(matrix,size,file,cutoff=1e-15):
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def write_matrix_to_file(matrix,size,file,cutoff=1e-15):
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f = open(file, 'a')
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f = open(file, 'w')
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for i in range(size):
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for i in range(size):
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for j in range(i,size):
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for j in range(i,size):
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if abs(matrix[i][j]) > cutoff:
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if abs(matrix[i][j]) > cutoff:
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@ -110,23 +116,23 @@ def write_matrix_to_file(matrix,size,file,cutoff=1e-15):
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#Write all 1 electron quantities in files
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#Write all 1 electron quantities in files
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#Ov,Nuc,Kin,x,y,z
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#Ov,Nuc,Kin,x,y,z
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subprocess.call(['rm', working_dir + '/int/Ov.dat'])
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subprocess.call(['rm', '-f', working_dir + '/int/Ov.dat'])
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write_matrix_to_file(ovlp,norb,working_dir+'/int/Ov.dat')
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write_matrix_to_file(ovlp,norb,working_dir+'/int/Ov.dat')
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subprocess.call(['rm', working_dir + '/int/Nuc.dat'])
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subprocess.call(['rm', '-f', working_dir + '/int/Nuc.dat'])
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write_matrix_to_file(v1e,norb,working_dir+'/int/Nuc.dat')
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write_matrix_to_file(v1e,norb,working_dir+'/int/Nuc.dat')
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subprocess.call(['rm', working_dir + '/int/Kin.dat'])
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subprocess.call(['rm', '-f', working_dir + '/int/Kin.dat'])
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write_matrix_to_file(t1e,norb,working_dir+'/int/Kin.dat')
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write_matrix_to_file(t1e,norb,working_dir+'/int/Kin.dat')
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subprocess.call(['rm', working_dir + '/int/x.dat'])
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subprocess.call(['rm', '-f', working_dir + '/int/x.dat'])
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write_matrix_to_file(x,norb,working_dir+'/int/x.dat')
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write_matrix_to_file(x,norb,working_dir+'/int/x.dat')
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subprocess.call(['rm', working_dir + '/int/y.dat'])
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subprocess.call(['rm', '-f', working_dir + '/int/y.dat'])
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write_matrix_to_file(y,norb,working_dir+'/int/y.dat')
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write_matrix_to_file(y,norb,working_dir+'/int/y.dat')
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subprocess.call(['rm', working_dir + '/int/z.dat'])
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subprocess.call(['rm', '-f', working_dir + '/int/z.dat'])
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write_matrix_to_file(z,norb,working_dir+'/int/z.dat')
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write_matrix_to_file(z,norb,working_dir+'/int/z.dat')
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eri_ao = mol.intor('int2e')
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eri_ao = mol.intor('int2e')
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def write_tensor_to_file(tensor,size,file,cutoff=1e-15):
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def write_tensor_to_file(tensor,size,file,cutoff=1e-15):
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f = open(file, 'a')
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f = open(file, 'w')
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for i in range(size):
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for i in range(size):
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for j in range(i,size):
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for j in range(i,size):
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for k in range(i,size):
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for k in range(i,size):
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@ -140,15 +146,18 @@ def write_tensor_to_file(tensor,size,file,cutoff=1e-15):
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# Write two-electron integrals
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# Write two-electron integrals
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if print_2e:
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if print_2e:
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# (formatted)
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# (formatted)
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subprocess.call(['rm', working_dir + '/int/ERI.dat'])
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subprocess.call(['rm', '-f', working_dir + '/int/ERI.dat'])
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write_tensor_to_file(eri_ao,norb,working_dir+'/int/ERI.dat')
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write_tensor_to_file(eri_ao, norb, working_dir + '/int/ERI.dat')
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else:
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else:
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# (binary)
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# (binary)
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subprocess.call(['rm', working_dir + '/int/ERI.bin'])
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subprocess.call(['rm', '-f', working_dir + '/int/ERI.bin'])
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# chem -> phys notation
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# chem -> phys notation
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eri_ao = eri_ao.transpose(0, 2, 1, 3)
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eri_ao = eri_ao.transpose(0, 2, 1, 3)
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eri_ao.tofile('int/ERI.bin')
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f = open(working_dir + '/int/ERI.bin', 'w')
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eri_ao.tofile(working_dir + '/int/ERI.bin')
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f.close()
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#Execute the QuAcK fortran program
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#Execute the QuAcK fortran program
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subprocess.call(QuAcK_dir+'/bin/QuAcK')
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subprocess.call([QuAcK_dir + '/bin/QuAcK', working_dir])
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@ -71,6 +71,16 @@ program QuAcK
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logical :: dotest,doRtest,doUtest,doGtest
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logical :: dotest,doRtest,doUtest,doGtest
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character(len=256) :: working_dir
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! Check if the right number of arguments is provided
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if(command_argument_count() < 1) then
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print *, "No working directory provided."
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stop
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else
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call get_command_argument(1, working_dir)
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endif
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!-------------!
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!-------------!
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! Hello World !
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! Hello World !
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!-------------!
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!-------------!
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@ -95,7 +105,8 @@ program QuAcK
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! Method selection !
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! Method selection !
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!------------------!
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!------------------!
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call read_methods(doRHF,doUHF,doGHF,doROHF, &
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call read_methods(working_dir, &
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doRHF,doUHF,doGHF,doROHF, &
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doMP2,doMP3, &
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doMP2,doMP3, &
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doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
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doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
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dodrCCD,dorCCD,docrCCD,dolCCD, &
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dodrCCD,dorCCD,docrCCD,dolCCD, &
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@ -112,7 +123,8 @@ program QuAcK
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! Read options for methods !
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! Read options for methods !
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!--------------------------!
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!--------------------------!
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call read_options(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,dostab,dosearch, &
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call read_options(working_dir, &
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maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,dostab,dosearch, &
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reg_MP, &
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reg_MP, &
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maxSCF_CC,thresh_CC,max_diis_CC, &
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maxSCF_CC,thresh_CC,max_diis_CC, &
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TDA,spin_conserved,spin_flip, &
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TDA,spin_conserved,spin_flip, &
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@ -133,18 +145,18 @@ program QuAcK
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! nOrb = number of orbitals !
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! nOrb = number of orbitals !
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!------------------------------------!
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!------------------------------------!
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call read_molecule(nNuc,nO,nC,nR)
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call read_molecule(working_dir,nNuc,nO,nC,nR)
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allocate(ZNuc(nNuc),rNuc(nNuc,ncart))
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allocate(ZNuc(nNuc),rNuc(nNuc,ncart))
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! Read geometry
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! Read geometry
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call read_geometry(nNuc,ZNuc,rNuc,ENuc)
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call read_geometry(working_dir,nNuc,ZNuc,rNuc,ENuc)
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!---------------------------------------!
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!---------------------------------------!
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! Read basis set information from PySCF !
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! Read basis set information from PySCF !
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!---------------------------------------!
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!---------------------------------------!
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call read_basis_pyscf(nBas,nO,nV)
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call read_basis_pyscf(working_dir,nBas,nO,nV)
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!--------------------------------------!
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!--------------------------------------!
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! Read one- and two-electron integrals !
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! Read one- and two-electron integrals !
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@ -163,8 +175,8 @@ program QuAcK
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call wall_time(start_int)
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call wall_time(start_int)
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call read_integrals(nBas,S,T,V,Hc,ERI_AO)
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call read_integrals(working_dir,nBas,S,T,V,Hc,ERI_AO)
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call read_dipole_integrals(nBas,dipole_int_AO)
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call read_dipole_integrals(working_dir,nBas,dipole_int_AO)
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call wall_time(end_int)
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call wall_time(end_int)
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@ -1,4 +1,5 @@
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subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
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subroutine read_methods(working_dir, &
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doRHF,doUHF,doGHF,doROHF, &
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doMP2,doMP3, &
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doMP2,doMP3, &
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doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
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doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
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do_drCCD,do_rCCD,do_crCCD,do_lCCD, &
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do_drCCD,do_rCCD,do_crCCD,do_lCCD, &
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@ -17,6 +18,10 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
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! Input variables
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! Input variables
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character(len=256),intent(in) :: working_dir
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! Output variables
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logical,intent(out) :: doRHF,doUHF,doGHF,doROHF
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logical,intent(out) :: doRHF,doUHF,doGHF,doROHF
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logical,intent(out) :: doMP2,doMP3
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logical,intent(out) :: doMP2,doMP3
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logical,intent(out) :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT
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logical,intent(out) :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT
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@ -33,170 +38,180 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
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! Local variables
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! Local variables
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character(len=1) :: ans1,ans2,ans3,ans4,ans5,ans6
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character(len=1) :: ans1,ans2,ans3,ans4,ans5,ans6
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integer :: status
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character(len=256) :: file_path
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! Open file with method specification
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open(unit=1,file='input/methods')
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file_path = trim(working_dir) // '/input/methods'
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open(unit=1, file=file_path, status='old', action='read', iostat=status)
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! Read mean-field methods
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if(status /= 0) then
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doRHF = .false.
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print *, "Error opening file: ", file_path
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doUHF = .false.
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stop
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doGHF = .false.
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doROHF = .false.
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read(1,*)
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else
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read(1,*) ans1,ans2,ans3,ans4
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if(ans1 == 'T') doRHF = .true.
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if(ans2 == 'T') doUHF = .true.
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if(ans3 == 'T') doGHF = .true.
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if(ans4 == 'T') doROHF = .true.
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! Read MPn methods
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! Read mean-field methods
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doRHF = .false.
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doUHF = .false.
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doGHF = .false.
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doROHF = .false.
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read(1,*)
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read(1,*) ans1,ans2,ans3,ans4
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if(ans1 == 'T') doRHF = .true.
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if(ans2 == 'T') doUHF = .true.
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if(ans3 == 'T') doGHF = .true.
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if(ans4 == 'T') doROHF = .true.
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! Read MPn methods
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doMP2 = .false.
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doMP3 = .false.
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read(1,*)
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read(1,*) ans1,ans2
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if(ans1 == 'T') doMP2 = .true.
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if(ans2 == 'T') doMP3 = .true.
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! Read CC methods
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doCCD = .false.
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dopCCD = .false.
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doDCD = .false.
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doCCSD = .false.
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doCCSDT = .false.
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read(1,*)
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read(1,*) ans1,ans2,ans3,ans4,ans5
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if(ans1 == 'T') doCCD = .true.
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if(ans2 == 'T') dopCCD = .true.
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if(ans3 == 'T') doDCD = .true.
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if(ans4 == 'T') doCCSD = .true.
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if(ans5 == 'T') doCCSDT = .true.
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! Read weird CC methods
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do_drCCD = .false.
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do_rCCD = .false.
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do_crCCD = .false.
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do_lCCD = .false.
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read(1,*)
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read(1,*) ans1,ans2,ans3,ans4
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if(ans1 == 'T') do_drCCD = .true.
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if(ans2 == 'T') do_rCCD = .true.
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if(ans3 == 'T') do_crCCD = .true.
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if(ans4 == 'T') do_lCCD = .true.
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! Read CI methods
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doCIS = .false.
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doCIS_D = .false.
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doCID = .false.
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doCISD = .false.
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doFCI = .false.
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read(1,*)
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read(1,*) ans1,ans2,ans3,ans4,ans5
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if(ans1 == 'T') doCIS = .true.
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if(ans2 == 'T') doCIS_D = .true.
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if(ans3 == 'T') doCID = .true.
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||||||
|
if(ans4 == 'T') doCISD = .true.
|
||||||
|
if(ans5 == 'T') doFCI = .true.
|
||||||
|
if(doCIS_D) doCIS = .true.
|
||||||
|
|
||||||
|
! Read RPA methods
|
||||||
|
|
||||||
|
dophRPA = .false.
|
||||||
|
dophRPAx = .false.
|
||||||
|
docrRPA = .false.
|
||||||
|
doppRPA = .false.
|
||||||
|
|
||||||
|
read(1,*)
|
||||||
|
read(1,*) ans1,ans2,ans3,ans4
|
||||||
|
if(ans1 == 'T') dophRPA = .true.
|
||||||
|
if(ans2 == 'T') dophRPAx = .true.
|
||||||
|
if(ans3 == 'T') docrRPA = .true.
|
||||||
|
if(ans4 == 'T') doppRPA = .true.
|
||||||
|
|
||||||
|
! Read Green's function methods
|
||||||
|
|
||||||
|
doG0F2 = .false.
|
||||||
|
doevGF2 = .false.
|
||||||
|
doqsGF2 = .false.
|
||||||
|
doufG0F02 = .false.
|
||||||
|
doG0F3 = .false.
|
||||||
|
doevGF3 = .false.
|
||||||
|
|
||||||
|
read(1,*)
|
||||||
|
read(1,*) ans1,ans2,ans3,ans4,ans5,ans6
|
||||||
|
if(ans1 == 'T') doG0F2 = .true.
|
||||||
|
if(ans2 == 'T') doevGF2 = .true.
|
||||||
|
if(ans3 == 'T') doqsGF2 = .true.
|
||||||
|
if(ans4 == 'T') doufG0F02 = .true.
|
||||||
|
if(ans5 == 'T') doG0F3 = .true.
|
||||||
|
if(ans6 == 'T') doevGF3 = .true.
|
||||||
|
|
||||||
|
! Read GW methods
|
||||||
|
|
||||||
|
doG0W0 = .false.
|
||||||
|
doevGW = .false.
|
||||||
|
doqsGW = .false.
|
||||||
|
doufG0W0 = .false.
|
||||||
|
doufGW = .false.
|
||||||
|
|
||||||
|
read(1,*)
|
||||||
|
read(1,*) ans1,ans2,ans3,ans4,ans5
|
||||||
|
if(ans1 == 'T') doG0W0 = .true.
|
||||||
|
if(ans2 == 'T') doevGW = .true.
|
||||||
|
if(ans3 == 'T') doqsGW = .true.
|
||||||
|
if(ans4 == 'T') doufG0W0 = .true.
|
||||||
|
if(ans5 == 'T') doufGW = .true.
|
||||||
|
|
||||||
|
! Read GTpp methods
|
||||||
|
|
||||||
|
doG0T0pp = .false.
|
||||||
|
doevGTpp = .false.
|
||||||
|
doqsGTpp = .false.
|
||||||
|
doufG0T0pp = .false.
|
||||||
|
|
||||||
|
read(1,*)
|
||||||
|
read(1,*) ans1,ans2,ans3,ans4
|
||||||
|
if(ans1 == 'T') doG0T0pp = .true.
|
||||||
|
if(ans2 == 'T') doevGTpp = .true.
|
||||||
|
if(ans3 == 'T') doqsGTpp = .true.
|
||||||
|
if(ans4 == 'T') doufG0T0pp = .true.
|
||||||
|
|
||||||
|
! Read GTeh methods
|
||||||
|
|
||||||
|
doG0T0eh = .false.
|
||||||
|
doevGTeh = .false.
|
||||||
|
doqsGTeh = .false.
|
||||||
|
|
||||||
|
read(1,*)
|
||||||
|
read(1,*) ans1,ans2,ans3
|
||||||
|
if(ans1 == 'T') doG0T0eh = .true.
|
||||||
|
if(ans2 == 'T') doevGTeh = .true.
|
||||||
|
if(ans3 == 'T') doqsGTeh = .true.
|
||||||
|
|
||||||
|
! Read test
|
||||||
|
|
||||||
|
doRtest = .false.
|
||||||
|
doUtest = .false.
|
||||||
|
doGtest = .false.
|
||||||
|
|
||||||
|
read(1,*)
|
||||||
|
read(1,*) ans1,ans2,ans3
|
||||||
|
if(ans1 == 'T') doRtest = .true.
|
||||||
|
if(ans2 == 'T') doUtest = .true.
|
||||||
|
if(ans3 == 'T') doGtest = .true.
|
||||||
|
|
||||||
doMP2 = .false.
|
endif
|
||||||
doMP3 = .false.
|
|
||||||
|
|
||||||
read(1,*)
|
|
||||||
read(1,*) ans1,ans2
|
|
||||||
if(ans1 == 'T') doMP2 = .true.
|
|
||||||
if(ans2 == 'T') doMP3 = .true.
|
|
||||||
|
|
||||||
! Read CC methods
|
|
||||||
|
|
||||||
doCCD = .false.
|
|
||||||
dopCCD = .false.
|
|
||||||
doDCD = .false.
|
|
||||||
doCCSD = .false.
|
|
||||||
doCCSDT = .false.
|
|
||||||
|
|
||||||
read(1,*)
|
|
||||||
read(1,*) ans1,ans2,ans3,ans4,ans5
|
|
||||||
if(ans1 == 'T') doCCD = .true.
|
|
||||||
if(ans2 == 'T') dopCCD = .true.
|
|
||||||
if(ans3 == 'T') doDCD = .true.
|
|
||||||
if(ans4 == 'T') doCCSD = .true.
|
|
||||||
if(ans5 == 'T') doCCSDT = .true.
|
|
||||||
|
|
||||||
! Read weird CC methods
|
|
||||||
|
|
||||||
do_drCCD = .false.
|
|
||||||
do_rCCD = .false.
|
|
||||||
do_crCCD = .false.
|
|
||||||
do_lCCD = .false.
|
|
||||||
|
|
||||||
read(1,*)
|
|
||||||
read(1,*) ans1,ans2,ans3,ans4
|
|
||||||
if(ans1 == 'T') do_drCCD = .true.
|
|
||||||
if(ans2 == 'T') do_rCCD = .true.
|
|
||||||
if(ans3 == 'T') do_crCCD = .true.
|
|
||||||
if(ans4 == 'T') do_lCCD = .true.
|
|
||||||
|
|
||||||
! Read CI methods
|
|
||||||
|
|
||||||
doCIS = .false.
|
|
||||||
doCIS_D = .false.
|
|
||||||
doCID = .false.
|
|
||||||
doCISD = .false.
|
|
||||||
doFCI = .false.
|
|
||||||
|
|
||||||
read(1,*)
|
|
||||||
read(1,*) ans1,ans2,ans3,ans4,ans5
|
|
||||||
if(ans1 == 'T') doCIS = .true.
|
|
||||||
if(ans2 == 'T') doCIS_D = .true.
|
|
||||||
if(ans3 == 'T') doCID = .true.
|
|
||||||
if(ans4 == 'T') doCISD = .true.
|
|
||||||
if(ans5 == 'T') doFCI = .true.
|
|
||||||
if(doCIS_D) doCIS = .true.
|
|
||||||
|
|
||||||
! Read RPA methods
|
|
||||||
|
|
||||||
dophRPA = .false.
|
|
||||||
dophRPAx = .false.
|
|
||||||
docrRPA = .false.
|
|
||||||
doppRPA = .false.
|
|
||||||
|
|
||||||
read(1,*)
|
|
||||||
read(1,*) ans1,ans2,ans3,ans4
|
|
||||||
if(ans1 == 'T') dophRPA = .true.
|
|
||||||
if(ans2 == 'T') dophRPAx = .true.
|
|
||||||
if(ans3 == 'T') docrRPA = .true.
|
|
||||||
if(ans4 == 'T') doppRPA = .true.
|
|
||||||
|
|
||||||
! Read Green's function methods
|
|
||||||
|
|
||||||
doG0F2 = .false.
|
|
||||||
doevGF2 = .false.
|
|
||||||
doqsGF2 = .false.
|
|
||||||
doufG0F02 = .false.
|
|
||||||
doG0F3 = .false.
|
|
||||||
doevGF3 = .false.
|
|
||||||
|
|
||||||
read(1,*)
|
|
||||||
read(1,*) ans1,ans2,ans3,ans4,ans5,ans6
|
|
||||||
if(ans1 == 'T') doG0F2 = .true.
|
|
||||||
if(ans2 == 'T') doevGF2 = .true.
|
|
||||||
if(ans3 == 'T') doqsGF2 = .true.
|
|
||||||
if(ans4 == 'T') doufG0F02 = .true.
|
|
||||||
if(ans5 == 'T') doG0F3 = .true.
|
|
||||||
if(ans6 == 'T') doevGF3 = .true.
|
|
||||||
|
|
||||||
! Read GW methods
|
|
||||||
|
|
||||||
doG0W0 = .false.
|
|
||||||
doevGW = .false.
|
|
||||||
doqsGW = .false.
|
|
||||||
doufG0W0 = .false.
|
|
||||||
doufGW = .false.
|
|
||||||
|
|
||||||
read(1,*)
|
|
||||||
read(1,*) ans1,ans2,ans3,ans4,ans5
|
|
||||||
if(ans1 == 'T') doG0W0 = .true.
|
|
||||||
if(ans2 == 'T') doevGW = .true.
|
|
||||||
if(ans3 == 'T') doqsGW = .true.
|
|
||||||
if(ans4 == 'T') doufG0W0 = .true.
|
|
||||||
if(ans5 == 'T') doufGW = .true.
|
|
||||||
|
|
||||||
! Read GTpp methods
|
|
||||||
|
|
||||||
doG0T0pp = .false.
|
|
||||||
doevGTpp = .false.
|
|
||||||
doqsGTpp = .false.
|
|
||||||
doufG0T0pp = .false.
|
|
||||||
|
|
||||||
read(1,*)
|
|
||||||
read(1,*) ans1,ans2,ans3,ans4
|
|
||||||
if(ans1 == 'T') doG0T0pp = .true.
|
|
||||||
if(ans2 == 'T') doevGTpp = .true.
|
|
||||||
if(ans3 == 'T') doqsGTpp = .true.
|
|
||||||
if(ans4 == 'T') doufG0T0pp = .true.
|
|
||||||
|
|
||||||
! Read GTeh methods
|
|
||||||
|
|
||||||
doG0T0eh = .false.
|
|
||||||
doevGTeh = .false.
|
|
||||||
doqsGTeh = .false.
|
|
||||||
|
|
||||||
read(1,*)
|
|
||||||
read(1,*) ans1,ans2,ans3
|
|
||||||
if(ans1 == 'T') doG0T0eh = .true.
|
|
||||||
if(ans2 == 'T') doevGTeh = .true.
|
|
||||||
if(ans3 == 'T') doqsGTeh = .true.
|
|
||||||
|
|
||||||
! Read test
|
|
||||||
|
|
||||||
doRtest = .false.
|
|
||||||
doUtest = .false.
|
|
||||||
doGtest = .false.
|
|
||||||
|
|
||||||
read(1,*)
|
|
||||||
read(1,*) ans1,ans2,ans3
|
|
||||||
if(ans1 == 'T') doRtest = .true.
|
|
||||||
if(ans2 == 'T') doUtest = .true.
|
|
||||||
if(ans3 == 'T') doGtest = .true.
|
|
||||||
|
|
||||||
! Close file
|
|
||||||
|
|
||||||
|
! Close file
|
||||||
close(unit=1)
|
close(unit=1)
|
||||||
|
|
||||||
end subroutine
|
end subroutine
|
||||||
|
|||||||
@ -1,4 +1,5 @@
|
|||||||
subroutine read_options(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,dostab,dosearch, &
|
subroutine read_options(working_dir, &
|
||||||
|
maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,dostab,dosearch, &
|
||||||
reg_MP, &
|
reg_MP, &
|
||||||
maxSCF_CC,thresh_CC,max_diis_CC, &
|
maxSCF_CC,thresh_CC,max_diis_CC, &
|
||||||
TDA,spin_conserved,spin_flip, &
|
TDA,spin_conserved,spin_flip, &
|
||||||
@ -14,6 +15,10 @@ subroutine read_options(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shi
|
|||||||
|
|
||||||
! Input variables
|
! Input variables
|
||||||
|
|
||||||
|
character(len=256),intent(in) :: working_dir
|
||||||
|
|
||||||
|
! Output variables
|
||||||
|
|
||||||
integer,intent(out) :: maxSCF_HF
|
integer,intent(out) :: maxSCF_HF
|
||||||
double precision,intent(out) :: thresh_HF
|
double precision,intent(out) :: thresh_HF
|
||||||
integer,intent(out) :: max_diis_HF
|
integer,intent(out) :: max_diis_HF
|
||||||
@ -70,140 +75,151 @@ subroutine read_options(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shi
|
|||||||
! Local variables
|
! Local variables
|
||||||
|
|
||||||
character(len=1) :: ans1,ans2,ans3,ans4,ans5
|
character(len=1) :: ans1,ans2,ans3,ans4,ans5
|
||||||
|
integer :: status
|
||||||
|
character(len=256) :: file_path
|
||||||
|
|
||||||
! Open file with method specification
|
! Open file with method specification
|
||||||
|
|
||||||
open(unit=1,file='input/options')
|
file_path = trim(working_dir) // '/input/options'
|
||||||
|
open(unit=1, file=file_path, status='old', action='read', iostat=status)
|
||||||
|
|
||||||
! Read HF options
|
if(status /= 0) then
|
||||||
|
|
||||||
maxSCF_HF = 64
|
print *, "Error opening file: ", file_path
|
||||||
thresh_HF = 1d-6
|
stop
|
||||||
max_diis_HF = 1
|
|
||||||
guess_type = 1
|
|
||||||
mix = 0d0
|
|
||||||
level_shift = 0d0
|
|
||||||
dostab = .false.
|
|
||||||
dosearch = .false.
|
|
||||||
|
|
||||||
read(1,*)
|
else
|
||||||
read(1,*) maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,ans1,ans2
|
|
||||||
|
|
||||||
if(ans1 == 'T') dostab = .true.
|
! Read HF options
|
||||||
if(ans2 == 'T') dosearch = .true.
|
|
||||||
|
maxSCF_HF = 64
|
||||||
|
thresh_HF = 1d-6
|
||||||
|
max_diis_HF = 1
|
||||||
|
guess_type = 1
|
||||||
|
mix = 0d0
|
||||||
|
level_shift = 0d0
|
||||||
|
dostab = .false.
|
||||||
|
dosearch = .false.
|
||||||
|
|
||||||
|
read(1,*)
|
||||||
|
read(1,*) maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,ans1,ans2
|
||||||
|
|
||||||
|
if(ans1 == 'T') dostab = .true.
|
||||||
|
if(ans2 == 'T') dosearch = .true.
|
||||||
|
|
||||||
|
! Read MPn options
|
||||||
|
|
||||||
|
reg_MP = .false.
|
||||||
|
read(1,*)
|
||||||
|
read(1,*) ans1
|
||||||
|
|
||||||
|
if(ans1 == 'T') reg_MP = .true.
|
||||||
|
|
||||||
|
! Read CC options
|
||||||
|
|
||||||
|
maxSCF_CC = 64
|
||||||
|
thresh_CC = 1d-5
|
||||||
|
max_diis_CC = 1
|
||||||
|
|
||||||
|
read(1,*)
|
||||||
|
read(1,*) maxSCF_CC,thresh_CC,max_diis_CC
|
||||||
|
|
||||||
|
! Read excited state options
|
||||||
|
|
||||||
|
TDA = .false.
|
||||||
|
spin_conserved = .false.
|
||||||
|
spin_flip = .false.
|
||||||
|
|
||||||
|
read(1,*)
|
||||||
|
read(1,*) ans1,ans2,ans3
|
||||||
|
|
||||||
|
if(ans1 == 'T') TDA = .true.
|
||||||
|
if(ans2 == 'T') spin_conserved = .true.
|
||||||
|
if(ans3 == 'T') spin_flip = .true.
|
||||||
|
|
||||||
|
! Read GF options
|
||||||
|
|
||||||
|
maxSCF_GF = 64
|
||||||
|
thresh_GF = 1d-5
|
||||||
|
max_diis_GF = 1
|
||||||
|
lin_GF = .false.
|
||||||
|
eta_GF = 0d0
|
||||||
|
renorm_GF = 0
|
||||||
|
reg_GF = .false.
|
||||||
|
|
||||||
|
read(1,*)
|
||||||
|
read(1,*) maxSCF_GF,thresh_GF,max_diis_GF,ans1,eta_GF,renorm_GF,ans2
|
||||||
|
|
||||||
|
if(ans1 == 'T') lin_GF = .true.
|
||||||
|
if(ans2 == 'T') reg_GF = .true.
|
||||||
|
|
||||||
|
! Read GW options
|
||||||
|
|
||||||
|
maxSCF_GW = 64
|
||||||
|
thresh_GW = 1d-5
|
||||||
|
max_diis_GW = 1
|
||||||
|
lin_GW = .false.
|
||||||
|
eta_GW = 0d0
|
||||||
|
reg_GW = .false.
|
||||||
|
TDA_W = .false.
|
||||||
|
|
||||||
|
read(1,*)
|
||||||
|
read(1,*) maxSCF_GW,thresh_GW,max_diis_GW,ans1,eta_GW,ans2,ans3
|
||||||
|
|
||||||
|
if(ans1 == 'T') lin_GW = .true.
|
||||||
|
if(ans2 == 'T') TDA_W = .true.
|
||||||
|
if(ans3 == 'T') reg_GW = .true.
|
||||||
|
|
||||||
|
! Read GT options
|
||||||
|
|
||||||
|
maxSCF_GT = 64
|
||||||
|
thresh_GT = 1d-5
|
||||||
|
max_diis_GT = 1
|
||||||
|
lin_GT = .false.
|
||||||
|
eta_GT = 0d0
|
||||||
|
reg_GT = .false.
|
||||||
|
TDA_T = .false.
|
||||||
|
|
||||||
|
read(1,*)
|
||||||
|
read(1,*) maxSCF_GT,thresh_GT,max_diis_GT,ans1,eta_GT,ans2,ans3
|
||||||
|
|
||||||
|
if(ans1 == 'T') lin_GT = .true.
|
||||||
|
if(ans2 == 'T') TDA_T = .true.
|
||||||
|
if(ans3 == 'T') reg_GT = .true.
|
||||||
|
|
||||||
|
! Options for adiabatic connection
|
||||||
|
|
||||||
|
doACFDT = .false.
|
||||||
|
exchange_kernel = .false.
|
||||||
|
doXBS = .false.
|
||||||
|
|
||||||
|
read(1,*)
|
||||||
|
read(1,*) ans1,ans2,ans3
|
||||||
|
|
||||||
|
if(ans1 == 'T') doACFDT = .true.
|
||||||
|
if(ans2 == 'T') exchange_kernel = .true.
|
||||||
|
if(ans3 == 'T') doXBS = .true.
|
||||||
|
|
||||||
|
! Options for dynamical BSE calculations
|
||||||
|
|
||||||
|
dophBSE = .false.
|
||||||
|
dophBSE2 = .false.
|
||||||
|
doppBSE = .false.
|
||||||
|
dBSE = .false.
|
||||||
|
dTDA = .true.
|
||||||
|
|
||||||
|
read(1,*)
|
||||||
|
read(1,*) ans1,ans2,ans3,ans4,ans5
|
||||||
|
|
||||||
|
if(ans1 == 'T') dophBSE = .true.
|
||||||
|
if(ans2 == 'T') dophBSE2 = .true.
|
||||||
|
if(ans3 == 'T') doppBSE = .true.
|
||||||
|
if(ans4 == 'T') dBSE = .true.
|
||||||
|
if(ans5 == 'F') dTDA = .false.
|
||||||
|
|
||||||
! Read MPn options
|
endif
|
||||||
|
|
||||||
reg_MP = .false.
|
|
||||||
read(1,*)
|
|
||||||
read(1,*) ans1
|
|
||||||
|
|
||||||
if(ans1 == 'T') reg_MP = .true.
|
|
||||||
|
|
||||||
! Read CC options
|
|
||||||
|
|
||||||
maxSCF_CC = 64
|
|
||||||
thresh_CC = 1d-5
|
|
||||||
max_diis_CC = 1
|
|
||||||
|
|
||||||
read(1,*)
|
|
||||||
read(1,*) maxSCF_CC,thresh_CC,max_diis_CC
|
|
||||||
|
|
||||||
! Read excited state options
|
|
||||||
|
|
||||||
TDA = .false.
|
|
||||||
spin_conserved = .false.
|
|
||||||
spin_flip = .false.
|
|
||||||
|
|
||||||
read(1,*)
|
|
||||||
read(1,*) ans1,ans2,ans3
|
|
||||||
|
|
||||||
if(ans1 == 'T') TDA = .true.
|
|
||||||
if(ans2 == 'T') spin_conserved = .true.
|
|
||||||
if(ans3 == 'T') spin_flip = .true.
|
|
||||||
|
|
||||||
! Read GF options
|
|
||||||
|
|
||||||
maxSCF_GF = 64
|
|
||||||
thresh_GF = 1d-5
|
|
||||||
max_diis_GF = 1
|
|
||||||
lin_GF = .false.
|
|
||||||
eta_GF = 0d0
|
|
||||||
renorm_GF = 0
|
|
||||||
reg_GF = .false.
|
|
||||||
|
|
||||||
read(1,*)
|
|
||||||
read(1,*) maxSCF_GF,thresh_GF,max_diis_GF,ans1,eta_GF,renorm_GF,ans2
|
|
||||||
|
|
||||||
if(ans1 == 'T') lin_GF = .true.
|
|
||||||
if(ans2 == 'T') reg_GF = .true.
|
|
||||||
|
|
||||||
! Read GW options
|
|
||||||
|
|
||||||
maxSCF_GW = 64
|
|
||||||
thresh_GW = 1d-5
|
|
||||||
max_diis_GW = 1
|
|
||||||
lin_GW = .false.
|
|
||||||
eta_GW = 0d0
|
|
||||||
reg_GW = .false.
|
|
||||||
TDA_W = .false.
|
|
||||||
|
|
||||||
read(1,*)
|
|
||||||
read(1,*) maxSCF_GW,thresh_GW,max_diis_GW,ans1,eta_GW,ans2,ans3
|
|
||||||
|
|
||||||
if(ans1 == 'T') lin_GW = .true.
|
|
||||||
if(ans2 == 'T') TDA_W = .true.
|
|
||||||
if(ans3 == 'T') reg_GW = .true.
|
|
||||||
|
|
||||||
! Read GT options
|
|
||||||
|
|
||||||
maxSCF_GT = 64
|
|
||||||
thresh_GT = 1d-5
|
|
||||||
max_diis_GT = 1
|
|
||||||
lin_GT = .false.
|
|
||||||
eta_GT = 0d0
|
|
||||||
reg_GT = .false.
|
|
||||||
TDA_T = .false.
|
|
||||||
|
|
||||||
read(1,*)
|
|
||||||
read(1,*) maxSCF_GT,thresh_GT,max_diis_GT,ans1,eta_GT,ans2,ans3
|
|
||||||
|
|
||||||
if(ans1 == 'T') lin_GT = .true.
|
|
||||||
if(ans2 == 'T') TDA_T = .true.
|
|
||||||
if(ans3 == 'T') reg_GT = .true.
|
|
||||||
|
|
||||||
! Options for adiabatic connection
|
|
||||||
|
|
||||||
doACFDT = .false.
|
|
||||||
exchange_kernel = .false.
|
|
||||||
doXBS = .false.
|
|
||||||
|
|
||||||
read(1,*)
|
|
||||||
read(1,*) ans1,ans2,ans3
|
|
||||||
|
|
||||||
if(ans1 == 'T') doACFDT = .true.
|
|
||||||
if(ans2 == 'T') exchange_kernel = .true.
|
|
||||||
if(ans3 == 'T') doXBS = .true.
|
|
||||||
|
|
||||||
! Options for dynamical BSE calculations
|
|
||||||
|
|
||||||
dophBSE = .false.
|
|
||||||
dophBSE2 = .false.
|
|
||||||
doppBSE = .false.
|
|
||||||
dBSE = .false.
|
|
||||||
dTDA = .true.
|
|
||||||
|
|
||||||
read(1,*)
|
|
||||||
read(1,*) ans1,ans2,ans3,ans4,ans5
|
|
||||||
|
|
||||||
if(ans1 == 'T') dophBSE = .true.
|
|
||||||
if(ans2 == 'T') dophBSE2 = .true.
|
|
||||||
if(ans3 == 'T') doppBSE = .true.
|
|
||||||
if(ans4 == 'T') dBSE = .true.
|
|
||||||
if(ans5 == 'F') dTDA = .false.
|
|
||||||
|
|
||||||
! Close file with options
|
|
||||||
|
|
||||||
|
! Close file with options
|
||||||
close(unit=1)
|
close(unit=1)
|
||||||
|
|
||||||
end subroutine
|
end subroutine
|
||||||
|
|||||||
@ -1,6 +1,9 @@
|
|||||||
#!/usr/bin/env python3
|
#!/usr/bin/env python3
|
||||||
import os
|
import os
|
||||||
import sys
|
import sys
|
||||||
|
import subprocess
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
DEBUG=False
|
DEBUG=False
|
||||||
try:
|
try:
|
||||||
@ -20,41 +23,28 @@ if "QUACK_ROOT" not in os.environ:
|
|||||||
|
|
||||||
QUACK_ROOT=os.environ["QUACK_ROOT"]
|
QUACK_ROOT=os.environ["QUACK_ROOT"]
|
||||||
|
|
||||||
if not DEBUG:
|
|
||||||
compile_gfortran_mac = """
|
def check_compiler_exists(compiler):
|
||||||
|
"""Check if a compiler exists on the system."""
|
||||||
|
try:
|
||||||
|
# Try to run the compiler with the --version flag to check its existence
|
||||||
|
subprocess.run([compiler, '--version'], check=True, stdout=subprocess.PIPE, stderr=subprocess.PIPE)
|
||||||
|
return True
|
||||||
|
except (subprocess.CalledProcessError, FileNotFoundError):
|
||||||
|
return False
|
||||||
|
|
||||||
|
compile_gfortran_mac = """
|
||||||
FC = gfortran
|
FC = gfortran
|
||||||
AR = libtool -static -o
|
AR = libtool -static -o
|
||||||
FFLAGS = -I$IDIR -J$IDIR -fbacktrace -g -Wall -Wno-unused-variable -Wno-unused -Wno-unused-dummy-argument -O3
|
FFLAGS = -I$IDIR -J$IDIR -fbacktrace -g -Wall -Wno-unused-variable -Wno-unused -Wno-unused-dummy-argument -Wuninitialized -Wmaybe-uninitialized -O3 -march=native
|
||||||
CC = gcc
|
CC = gcc
|
||||||
CXX = g++
|
CXX = g++
|
||||||
LAPACK=-lblas -llapack
|
LAPACK=-lblas -llapack
|
||||||
STDCXX=-lc++
|
STDCXX=-lc++
|
||||||
FIX_ORDER_OF_LIBS=
|
FIX_ORDER_OF_LIBS=-Wl,--start-group
|
||||||
"""
|
"""
|
||||||
|
|
||||||
compile_gfortran_linux = """
|
compile_gfortran_mac_debug = """
|
||||||
FC = gfortran
|
|
||||||
AR = ar crs
|
|
||||||
FFLAGS = -I$IDIR -J$IDIR -fbacktrace -g -Wall -Wno-unused -Wno-unused-dummy-argument -O3
|
|
||||||
CC = gcc
|
|
||||||
CXX = g++
|
|
||||||
LAPACK=-lblas -llapack
|
|
||||||
STDCXX=-lstdc++
|
|
||||||
FIX_ORDER_OF_LIBS=-Wl,--start-group
|
|
||||||
"""
|
|
||||||
|
|
||||||
compile_ifort_linux = """
|
|
||||||
FC = ifort -mkl=parallel -qopenmp
|
|
||||||
AR = ar crs
|
|
||||||
FFLAGS = -I$IDIR -g -Ofast -traceback
|
|
||||||
CC = icc
|
|
||||||
CXX = icpc
|
|
||||||
LAPACK=
|
|
||||||
STDCXX=-lstdc++
|
|
||||||
FIX_ORDER_OF_LIBS=-Wl,--start-group
|
|
||||||
"""
|
|
||||||
else:
|
|
||||||
compile_gfortran_mac = """
|
|
||||||
FC = gfortran
|
FC = gfortran
|
||||||
AR = libtool -static -o
|
AR = libtool -static -o
|
||||||
FFLAGS = -I$IDIR -J$IDIR -fbacktrace -Wall -Wno-unused-variable -g -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
|
FFLAGS = -I$IDIR -J$IDIR -fbacktrace -Wall -Wno-unused-variable -g -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
|
||||||
@ -65,7 +55,7 @@ STDCXX=-lc++
|
|||||||
FIX_ORDER_OF_LIBS=
|
FIX_ORDER_OF_LIBS=
|
||||||
"""
|
"""
|
||||||
|
|
||||||
compile_gfortran_linux = """
|
compile_gfortran_linux_debug = """
|
||||||
FC = gfortran
|
FC = gfortran
|
||||||
AR = ar crs
|
AR = ar crs
|
||||||
FFLAGS = -I$IDIR -J$IDIR -fbacktrace -Wall -g -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
|
FFLAGS = -I$IDIR -J$IDIR -fbacktrace -Wall -g -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
|
||||||
@ -76,26 +66,50 @@ STDCXX=-lstdc++
|
|||||||
FIX_ORDER_OF_LIBS=-Wl,--start-group
|
FIX_ORDER_OF_LIBS=-Wl,--start-group
|
||||||
"""
|
"""
|
||||||
|
|
||||||
compile_olympe = """
|
|
||||||
FC = ifort -mkl=parallel -qopenmp
|
|
||||||
|
if sys.platform == "Darwin":
|
||||||
|
|
||||||
|
if DEBUG:
|
||||||
|
compiler = compile_gfortran_mac_debug
|
||||||
|
else:
|
||||||
|
compiler = compile_gfortran_mac
|
||||||
|
|
||||||
|
elif sys.platform == "Linux" or os.path.exists('/proc/version'):
|
||||||
|
|
||||||
|
if DEBUG:
|
||||||
|
compiler = compile_gfortran_linux_debug
|
||||||
|
|
||||||
|
else:
|
||||||
|
if check_compiler_exists('ifort'):
|
||||||
|
compiler = """
|
||||||
|
FC = ifort -qmkl=parallel -qopenmp
|
||||||
AR = ar crs
|
AR = ar crs
|
||||||
FFLAGS = -I$IDIR -Ofast -traceback -xCORE-AVX512
|
FFLAGS = -I$IDIR -module $IDIR -traceback -g -Ofast -xHost
|
||||||
CC = icc
|
CC = icc
|
||||||
CXX = icpc
|
CXX = icpc
|
||||||
LAPACK=
|
LAPACK=
|
||||||
STDCXX=-lstdc++
|
STDCXX=-lstdc++
|
||||||
FIX_ORDER_OF_LIBS=-Wl,--start-group
|
FIX_ORDER_OF_LIBS=-Wl,--start-group
|
||||||
"""
|
"""
|
||||||
|
elif check_compiler_exists('gfortran'):
|
||||||
|
compiler = """
|
||||||
|
FC = gfortran -fopenmp
|
||||||
|
AR = ar crs
|
||||||
|
FFLAGS = -I$IDIR -J$IDIR -fbacktrace -g -Wall -Wno-unused-variable -Wno-unused -Wno-unused-dummy-argument -Wuninitialized -Wmaybe-uninitialized -O3 -march=native
|
||||||
|
CC = gcc
|
||||||
|
CXX = g++
|
||||||
|
LAPACK=-lblas -llapack
|
||||||
|
STDCXX=-lstdc++
|
||||||
|
FIX_ORDER_OF_LIBS=-Wl,--start-group
|
||||||
|
"""
|
||||||
|
else:
|
||||||
|
raise RuntimeError("Neither ifort nor gfortran compilers were found on this system.")
|
||||||
|
|
||||||
if sys.platform in ["linux", "linux2"]:
|
|
||||||
# compiler = compile_gfortran_linux
|
|
||||||
compiler = compile_ifort_linux
|
|
||||||
# compiler = compile_olympe
|
|
||||||
elif sys.platform == "darwin":
|
|
||||||
compiler = compile_gfortran_mac
|
|
||||||
else:
|
else:
|
||||||
print("Unknown platform. Only Linux and Darwin are supported.")
|
|
||||||
sys.exit(-1)
|
print("Unknown platform. Only Linux and Darwin are supported.")
|
||||||
|
sys.exit(-1)
|
||||||
|
|
||||||
header = """#
|
header = """#
|
||||||
# This file was automatically generated. Do not modify this file.
|
# This file was automatically generated. Do not modify this file.
|
||||||
|
|||||||
@ -1,4 +1,4 @@
|
|||||||
subroutine read_basis_pyscf(nBas,nO,nV)
|
subroutine read_basis_pyscf(working_dir,nBas,nO,nV)
|
||||||
|
|
||||||
! Read basis set information from PySCF
|
! Read basis set information from PySCF
|
||||||
|
|
||||||
@ -7,21 +7,37 @@ subroutine read_basis_pyscf(nBas,nO,nV)
|
|||||||
|
|
||||||
! Input variables
|
! Input variables
|
||||||
|
|
||||||
integer,intent(in) :: nO(nspin)
|
integer,intent(in) :: nO(nspin)
|
||||||
|
character(len=256),intent(in) :: working_dir
|
||||||
! Local variables
|
|
||||||
|
|
||||||
! Output variables
|
! Output variables
|
||||||
|
|
||||||
integer,intent(out) :: nV(nspin)
|
integer,intent(out) :: nV(nspin)
|
||||||
integer,intent(out) :: nBas
|
integer,intent(out) :: nBas
|
||||||
|
|
||||||
|
! Local variables
|
||||||
|
|
||||||
|
integer :: status
|
||||||
|
character(len=256) :: file_path
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
! Primary basis set information
|
! Primary basis set information
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
open(unit=3,file='int/nBas.dat')
|
file_path = trim(working_dir) // '/int/nBas.dat'
|
||||||
read(3, *) nBas
|
open(unit=3, file=file_path, status='old', action='read', iostat=status)
|
||||||
|
|
||||||
|
if(status /= 0) then
|
||||||
|
|
||||||
|
print *, "Error opening file: ", file_path
|
||||||
|
stop
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
read(3, *) nBas
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
close(unit=3)
|
close(unit=3)
|
||||||
|
|
||||||
! write(*,'(A38)') '--------------------------------------'
|
! write(*,'(A38)') '--------------------------------------'
|
||||||
|
|||||||
@ -1,4 +1,4 @@
|
|||||||
subroutine read_dipole_integrals(nBas,R)
|
subroutine read_dipole_integrals(working_dir,nBas,R)
|
||||||
|
|
||||||
! Read one-electron integrals related to dipole moment from files
|
! Read one-electron integrals related to dipole moment from files
|
||||||
|
|
||||||
@ -8,6 +8,7 @@ subroutine read_dipole_integrals(nBas,R)
|
|||||||
! Input variables
|
! Input variables
|
||||||
|
|
||||||
integer,intent(in) :: nBas
|
integer,intent(in) :: nBas
|
||||||
|
character(len=256),intent(in) :: working_dir
|
||||||
|
|
||||||
! Local variables
|
! Local variables
|
||||||
|
|
||||||
@ -19,36 +20,83 @@ subroutine read_dipole_integrals(nBas,R)
|
|||||||
|
|
||||||
double precision,intent(out) :: R(nBas,nBas,ncart)
|
double precision,intent(out) :: R(nBas,nBas,ncart)
|
||||||
|
|
||||||
|
integer :: status, ios
|
||||||
|
character(len=256) :: file_path
|
||||||
|
|
||||||
|
|
||||||
! Open file with integrals
|
! Open file with integrals
|
||||||
|
|
||||||
open(unit=21,file='int/x.dat')
|
|
||||||
open(unit=22,file='int/y.dat')
|
|
||||||
open(unit=23,file='int/z.dat')
|
|
||||||
|
|
||||||
! Read (x,y,z) integrals
|
|
||||||
|
|
||||||
R(:,:,:) = 0d0
|
R(:,:,:) = 0d0
|
||||||
|
|
||||||
do
|
file_path = trim(working_dir) // '/int/x.dat'
|
||||||
read(21,*,end=21) mu,nu,Dip
|
open(unit=21, file=file_path, status='old', action='read', iostat=status)
|
||||||
R(mu,nu,1) = Dip
|
|
||||||
R(nu,mu,1) = Dip
|
|
||||||
end do
|
|
||||||
21 close(unit=21)
|
|
||||||
|
|
||||||
do
|
if(status /= 0) then
|
||||||
read(22,*,end=22) mu,nu,Dip
|
|
||||||
R(mu,nu,2) = Dip
|
print *, "Error opening file: ", file_path
|
||||||
R(nu,mu,2) = Dip
|
stop
|
||||||
end do
|
|
||||||
22 close(unit=22)
|
else
|
||||||
|
|
||||||
|
do
|
||||||
|
read(21,*,iostat=ios) mu,nu,Dip
|
||||||
|
if(ios /= 0) exit
|
||||||
|
R(mu,nu,1) = Dip
|
||||||
|
R(nu,mu,1) = Dip
|
||||||
|
end do
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
close(unit=21)
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
file_path = trim(working_dir) // '/int/y.dat'
|
||||||
|
open(unit=22, file=file_path, status='old', action='read', iostat=status)
|
||||||
|
|
||||||
|
if(status /= 0) then
|
||||||
|
|
||||||
|
print *, "Error opening file: ", file_path
|
||||||
|
stop
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
do
|
||||||
|
read(22,*,iostat=ios) mu,nu,Dip
|
||||||
|
if(ios /= 0) exit
|
||||||
|
R(mu,nu,2) = Dip
|
||||||
|
R(nu,mu,2) = Dip
|
||||||
|
end do
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
close(unit=22)
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
file_path = trim(working_dir) // '/int/z.dat'
|
||||||
|
open(unit=23, file=file_path, status='old', action='read', iostat=status)
|
||||||
|
|
||||||
|
if(status /= 0) then
|
||||||
|
|
||||||
|
print *, "Error opening file: ", file_path
|
||||||
|
stop
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
do
|
||||||
|
read(23,*,iostat=ios) mu,nu,Dip
|
||||||
|
if(ios /= 0) exit
|
||||||
|
R(mu,nu,3) = Dip
|
||||||
|
R(nu,mu,3) = Dip
|
||||||
|
end do
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
close(unit=23)
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
do
|
|
||||||
read(23,*,end=23) mu,nu,Dip
|
|
||||||
R(mu,nu,3) = Dip
|
|
||||||
R(nu,mu,3) = Dip
|
|
||||||
end do
|
|
||||||
23 close(unit=23)
|
|
||||||
|
|
||||||
! Print results
|
! Print results
|
||||||
if(debug) then
|
if(debug) then
|
||||||
|
|||||||
@ -1,10 +1,14 @@
|
|||||||
subroutine read_geometry(nNuc,ZNuc,rNuc,ENuc)
|
subroutine read_geometry(working_dir,nNuc,ZNuc,rNuc,ENuc)
|
||||||
|
|
||||||
! Read molecular geometry
|
! Read molecular geometry
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
include 'parameters.h'
|
include 'parameters.h'
|
||||||
|
|
||||||
|
! Input variables
|
||||||
|
|
||||||
|
character(len=256),intent(in) :: working_dir
|
||||||
|
|
||||||
! Ouput variables
|
! Ouput variables
|
||||||
|
|
||||||
integer,intent(in) :: nNuc
|
integer,intent(in) :: nNuc
|
||||||
@ -20,43 +24,70 @@ subroutine read_geometry(nNuc,ZNuc,rNuc,ENuc)
|
|||||||
|
|
||||||
double precision,intent(out) :: ZNuc(nNuc),rNuc(nNuc,ncart),ENuc
|
double precision,intent(out) :: ZNuc(nNuc),rNuc(nNuc,ncart),ENuc
|
||||||
|
|
||||||
|
integer :: status
|
||||||
|
character(len=256) :: file_path
|
||||||
|
|
||||||
! Open file with geometry specification
|
! Open file with geometry specification
|
||||||
|
|
||||||
open(unit=10,file='input/molecule')
|
file_path = trim(working_dir) // '/input/molecule'
|
||||||
open(unit=11,file='input/molecule.xyz')
|
open(unit=10, file=file_path, status='old', action='read', iostat=status)
|
||||||
|
|
||||||
! Read geometry and create xyz file for integrals
|
if(status /= 0) then
|
||||||
|
|
||||||
read(10,*)
|
print *, "Error opening file: ", file_path
|
||||||
read(10,*)
|
stop
|
||||||
read(10,*)
|
|
||||||
|
|
||||||
write(11,'(I3)') nNuc
|
else
|
||||||
write(11,*)
|
|
||||||
|
|
||||||
do i=1,nNuc
|
! Read geometry and create xyz file for integrals
|
||||||
read(10,*) El,rNuc(i,1),rNuc(i,2),rNuc(i,3)
|
open(unit=11,file=trim(working_dir) // '/input/molecule.xyz')
|
||||||
write(11,'(A3,1X,3F16.10)') El,rNuc(i,1)*BoToAn,rNuc(i,2)*BoToAn,rNuc(i,3)*BoToAn
|
|
||||||
ZNuc(i) = dble(element_number(El))
|
read(10,*)
|
||||||
end do
|
read(10,*)
|
||||||
|
read(10,*)
|
||||||
|
|
||||||
|
write(11,'(I3)') nNuc
|
||||||
|
write(11,*)
|
||||||
|
|
||||||
|
do i=1,nNuc
|
||||||
|
read(10,*) El,rNuc(i,1),rNuc(i,2),rNuc(i,3)
|
||||||
|
write(11,'(A3,1X,3F16.10)') El,rNuc(i,1)*BoToAn,rNuc(i,2)*BoToAn,rNuc(i,3)*BoToAn
|
||||||
|
ZNuc(i) = dble(element_number(El))
|
||||||
|
end do
|
||||||
|
|
||||||
! Compute nuclear repulsion energy
|
close(unit=11)
|
||||||
|
|
||||||
ENuc = 0
|
endif
|
||||||
open(unit=3,file='int/ENuc.dat')
|
|
||||||
read(3,*) ENuc
|
|
||||||
close(unit=3)
|
|
||||||
|
|
||||||
! do i=1,nNuc-1
|
|
||||||
! do j=i+1,nNuc
|
|
||||||
! RAB = (rNuc(i,1)-rNuc(j,1))**2 + (rNuc(i,2)-rNuc(j,2))**2 + (rNuc(i,3)-rNuc(j,3))**2
|
|
||||||
! ENuc = ENuc + ZNuc(i)*ZNuc(j)/(AntoBo*sqrt(RAB))
|
|
||||||
! end do
|
|
||||||
! end do
|
|
||||||
|
|
||||||
! Close file with geometry specification
|
|
||||||
close(unit=10)
|
close(unit=10)
|
||||||
close(unit=11)
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
file_path = trim(working_dir) // '/int/ENuc.dat'
|
||||||
|
open(unit=3, file=file_path, status='old', action='read', iostat=status)
|
||||||
|
|
||||||
|
if(status /= 0) then
|
||||||
|
|
||||||
|
print *, "Error opening file: ", file_path
|
||||||
|
stop
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
read(3,*) ENuc
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
close(unit=3)
|
||||||
|
|
||||||
|
! Compute nuclear repulsion energy
|
||||||
|
!ENuc = 0.d0
|
||||||
|
!do i=1,nNuc-1
|
||||||
|
! do j=i+1,nNuc
|
||||||
|
! RAB = (rNuc(i,1)-rNuc(j,1))**2 + (rNuc(i,2)-rNuc(j,2))**2 + (rNuc(i,3)-rNuc(j,3))**2
|
||||||
|
! ENuc = ENuc + ZNuc(i)*ZNuc(j)/(AntoBo*sqrt(RAB))
|
||||||
|
! end do
|
||||||
|
!end do
|
||||||
|
|
||||||
|
|
||||||
! Print geometry
|
! Print geometry
|
||||||
write(*,'(A28)') '------------------'
|
write(*,'(A28)') '------------------'
|
||||||
|
|||||||
@ -1,4 +1,4 @@
|
|||||||
subroutine read_integrals(nBas_AOs, S, T, V, Hc, G)
|
subroutine read_integrals(working_dir,nBas_AOs,S,T,V,Hc,G)
|
||||||
|
|
||||||
! Read one- and two-electron integrals from files
|
! Read one- and two-electron integrals from files
|
||||||
|
|
||||||
@ -8,6 +8,7 @@ subroutine read_integrals(nBas_AOs, S, T, V, Hc, G)
|
|||||||
! Input variables
|
! Input variables
|
||||||
|
|
||||||
integer,intent(in) :: nBas_AOs
|
integer,intent(in) :: nBas_AOs
|
||||||
|
character(len=256),intent(in) :: working_dir
|
||||||
|
|
||||||
! Local variables
|
! Local variables
|
||||||
|
|
||||||
@ -24,6 +25,9 @@ subroutine read_integrals(nBas_AOs, S, T, V, Hc, G)
|
|||||||
double precision,intent(out) :: Hc(nBas_AOs,nBas_AOs)
|
double precision,intent(out) :: Hc(nBas_AOs,nBas_AOs)
|
||||||
double precision,intent(out) :: G(nBas_AOs,nBas_AOs,nBas_AOs,nBas_AOs)
|
double precision,intent(out) :: G(nBas_AOs,nBas_AOs,nBas_AOs,nBas_AOs)
|
||||||
|
|
||||||
|
integer :: status, ios
|
||||||
|
character(len=256) :: file_path
|
||||||
|
|
||||||
! Open file with integrals
|
! Open file with integrals
|
||||||
|
|
||||||
debug = .false.
|
debug = .false.
|
||||||
@ -32,46 +36,67 @@ subroutine read_integrals(nBas_AOs, S, T, V, Hc, G)
|
|||||||
|
|
||||||
print*, 'Scaling integrals by ',lambda
|
print*, 'Scaling integrals by ',lambda
|
||||||
|
|
||||||
open(unit=8 ,file='int/Ov.dat')
|
|
||||||
open(unit=9 ,file='int/Kin.dat')
|
|
||||||
open(unit=10,file='int/Nuc.dat')
|
|
||||||
|
|
||||||
open(unit=21,file='int/x.dat')
|
! ---
|
||||||
open(unit=22,file='int/y.dat')
|
|
||||||
open(unit=23,file='int/z.dat')
|
|
||||||
|
|
||||||
! Read overlap integrals
|
! Read overlap integrals
|
||||||
|
file_path = trim(working_dir) // '/int/Ov.dat'
|
||||||
|
open(unit=8, file=file_path, status='old', action='read', iostat=status)
|
||||||
|
if(status /= 0) then
|
||||||
|
print *, "Error opening file: ", file_path
|
||||||
|
stop
|
||||||
|
else
|
||||||
|
S(:,:) = 0d0
|
||||||
|
do
|
||||||
|
read(8,*,iostat=ios) mu,nu,Ov
|
||||||
|
if(ios /= 0) exit
|
||||||
|
S(mu,nu) = Ov
|
||||||
|
S(nu,mu) = Ov
|
||||||
|
end do
|
||||||
|
endif
|
||||||
|
close(unit=8)
|
||||||
|
|
||||||
S(:,:) = 0d0
|
! ---
|
||||||
do
|
|
||||||
read(8,*,end=8) mu,nu,Ov
|
|
||||||
S(mu,nu) = Ov
|
|
||||||
S(nu,mu) = Ov
|
|
||||||
end do
|
|
||||||
8 close(unit=8)
|
|
||||||
|
|
||||||
! Read kinetic integrals
|
! Read kinetic integrals
|
||||||
|
file_path = trim(working_dir) // '/int/Kin.dat'
|
||||||
|
open(unit=9, file=file_path, status='old', action='read', iostat=status)
|
||||||
|
if(status /= 0) then
|
||||||
|
print *, "Error opening file: ", file_path
|
||||||
|
stop
|
||||||
|
else
|
||||||
|
T(:,:) = 0d0
|
||||||
|
do
|
||||||
|
read(9,*,iostat=ios) mu,nu,Kin
|
||||||
|
if(ios /= 0) exit
|
||||||
|
T(mu,nu) = Kin
|
||||||
|
T(nu,mu) = Kin
|
||||||
|
end do
|
||||||
|
endif
|
||||||
|
close(unit=9)
|
||||||
|
|
||||||
T(:,:) = 0d0
|
! ---
|
||||||
do
|
|
||||||
read(9,*,end=9) mu,nu,Kin
|
|
||||||
T(mu,nu) = Kin
|
|
||||||
T(nu,mu) = Kin
|
|
||||||
end do
|
|
||||||
9 close(unit=9)
|
|
||||||
|
|
||||||
! Read nuclear integrals
|
! Read nuclear integrals
|
||||||
|
file_path = trim(working_dir) // '/int/Nuc.dat'
|
||||||
|
open(unit=10, file=file_path, status='old', action='read', iostat=status)
|
||||||
|
if(status /= 0) then
|
||||||
|
print *, "Error opening file: ", file_path
|
||||||
|
stop
|
||||||
|
else
|
||||||
|
V(:,:) = 0d0
|
||||||
|
do
|
||||||
|
read(10,*,iostat=ios) mu,nu,Nuc
|
||||||
|
if(ios /= 0) exit
|
||||||
|
V(mu,nu) = Nuc
|
||||||
|
V(nu,mu) = Nuc
|
||||||
|
end do
|
||||||
|
endif
|
||||||
|
close(unit=10)
|
||||||
|
|
||||||
V(:,:) = 0d0
|
! ---
|
||||||
do
|
|
||||||
read(10,*,end=10) mu,nu,Nuc
|
|
||||||
V(mu,nu) = Nuc
|
|
||||||
V(nu,mu) = Nuc
|
|
||||||
end do
|
|
||||||
10 close(unit=10)
|
|
||||||
|
|
||||||
! Define core Hamiltonian
|
|
||||||
|
|
||||||
|
! Define core Hamiltonian
|
||||||
Hc(:,:) = T(:,:) + V(:,:)
|
Hc(:,:) = T(:,:) + V(:,:)
|
||||||
|
|
||||||
! Read 2e-integrals
|
! Read 2e-integrals
|
||||||
@ -94,9 +119,16 @@ subroutine read_integrals(nBas_AOs, S, T, V, Hc, G)
|
|||||||
! 11 close(unit=11)
|
! 11 close(unit=11)
|
||||||
|
|
||||||
! binary file
|
! binary file
|
||||||
open(unit=11, file='int/ERI.bin', form='unformatted', access='stream')
|
file_path = trim(working_dir) // '/int/ERI.bin'
|
||||||
read(11) G
|
open(unit=11, file=file_path, status='old', action='read', form='unformatted', access='stream', iostat=status)
|
||||||
close(11)
|
if(status /= 0) then
|
||||||
|
print *, "Error opening file: ", file_path
|
||||||
|
stop
|
||||||
|
else
|
||||||
|
read(11) G
|
||||||
|
endif
|
||||||
|
close(unit=11)
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
! Print results
|
! Print results
|
||||||
|
|||||||
@ -1,4 +1,4 @@
|
|||||||
subroutine read_molecule(nNuc,nO,nC,nR)
|
subroutine read_molecule(working_dir,nNuc,nO,nC,nR)
|
||||||
|
|
||||||
! Read number of atoms and number of electrons
|
! Read number of atoms and number of electrons
|
||||||
|
|
||||||
@ -11,6 +11,10 @@ subroutine read_molecule(nNuc,nO,nC,nR)
|
|||||||
integer :: nCore
|
integer :: nCore
|
||||||
integer :: nRyd
|
integer :: nRyd
|
||||||
|
|
||||||
|
! Input variables
|
||||||
|
|
||||||
|
character(len=256),intent(in) :: working_dir
|
||||||
|
|
||||||
! Output variables
|
! Output variables
|
||||||
|
|
||||||
integer,intent(out) :: nNuc
|
integer,intent(out) :: nNuc
|
||||||
@ -18,45 +22,57 @@ subroutine read_molecule(nNuc,nO,nC,nR)
|
|||||||
integer,intent(out) :: nC(nspin)
|
integer,intent(out) :: nC(nspin)
|
||||||
integer,intent(out) :: nR(nspin)
|
integer,intent(out) :: nR(nspin)
|
||||||
|
|
||||||
|
integer :: status
|
||||||
|
character(len=256) :: file_path
|
||||||
|
|
||||||
! Open file with geometry specification
|
! Open file with geometry specification
|
||||||
|
|
||||||
open(unit=1,file='input/molecule')
|
file_path = trim(working_dir) // '/input/molecule'
|
||||||
|
open(unit=1, file=file_path, status='old', action='read', iostat=status)
|
||||||
|
|
||||||
! Read number of atoms and number of electrons
|
if(status /= 0) then
|
||||||
|
|
||||||
read(1,*)
|
print *, "Error opening file: ", file_path
|
||||||
read(1,*) nNuc,nO(1),nO(2),nCore,nRyd
|
stop
|
||||||
|
|
||||||
if(mod(nCore,2) /= 0 .or. mod(nRyd,2) /= 0) then
|
else
|
||||||
|
|
||||||
print*, 'The number of core and Rydberg electrons must be even!'
|
! Read number of atoms and number of electrons
|
||||||
stop
|
|
||||||
|
read(1,*)
|
||||||
|
read(1,*) nNuc,nO(1),nO(2),nCore,nRyd
|
||||||
|
|
||||||
|
if(mod(nCore,2) /= 0 .or. mod(nRyd,2) /= 0) then
|
||||||
|
|
||||||
|
print*, 'The number of core and Rydberg electrons must be even!'
|
||||||
|
stop
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
|
nC(:) = nCore/2
|
||||||
|
nR(:) = nRyd/2
|
||||||
|
|
||||||
|
! Print results
|
||||||
|
|
||||||
|
write(*,'(A28)') '----------------------'
|
||||||
|
write(*,'(A28,1X,I16)') 'Number of atoms',nNuc
|
||||||
|
write(*,'(A28)') '----------------------'
|
||||||
|
write(*,*)
|
||||||
|
write(*,'(A28)') '----------------------'
|
||||||
|
write(*,'(A28,1X,I16)') 'Number of spin-up electrons',nO(1)
|
||||||
|
write(*,'(A28,1X,I16)') 'Number of spin-down electrons',nO(2)
|
||||||
|
write(*,'(A28,1X,I16)') ' Total number of electrons',sum(nO(:))
|
||||||
|
write(*,'(A28)') '----------------------'
|
||||||
|
write(*,*)
|
||||||
|
write(*,'(A28)') '----------------------'
|
||||||
|
write(*,'(A28,1X,I16)') 'Number of core electrons',sum(nC(:))
|
||||||
|
write(*,'(A28,1X,I16)') 'Number of Rydberg electrons',sum(nR(:))
|
||||||
|
write(*,'(A28)') '----------------------'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
end if
|
endif
|
||||||
|
|
||||||
nC(:) = nCore/2
|
|
||||||
nR(:) = nRyd/2
|
|
||||||
|
|
||||||
! Print results
|
|
||||||
|
|
||||||
write(*,'(A28)') '----------------------'
|
|
||||||
write(*,'(A28,1X,I16)') 'Number of atoms',nNuc
|
|
||||||
write(*,'(A28)') '----------------------'
|
|
||||||
write(*,*)
|
|
||||||
write(*,'(A28)') '----------------------'
|
|
||||||
write(*,'(A28,1X,I16)') 'Number of spin-up electrons',nO(1)
|
|
||||||
write(*,'(A28,1X,I16)') 'Number of spin-down electrons',nO(2)
|
|
||||||
write(*,'(A28,1X,I16)') ' Total number of electrons',sum(nO(:))
|
|
||||||
write(*,'(A28)') '----------------------'
|
|
||||||
write(*,*)
|
|
||||||
write(*,'(A28)') '----------------------'
|
|
||||||
write(*,'(A28,1X,I16)') 'Number of core electrons',sum(nC(:))
|
|
||||||
write(*,'(A28,1X,I16)') 'Number of Rydberg electrons',sum(nR(:))
|
|
||||||
write(*,'(A28)') '----------------------'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
! Close file with geometry specification
|
|
||||||
|
|
||||||
|
! Close file with geometry specification
|
||||||
close(unit=1)
|
close(unit=1)
|
||||||
|
|
||||||
end subroutine
|
end subroutine
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user