PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2025-05-06 07:05:33 +02:00
Code Releases Activity

fixed geom and printcRG0W0

Browse Source
This commit is contained in:
Loris Burth 2025-03-25 13:38:10 +01:00
parent 8c7b3ad994
commit 39a06a137d
10 changed files with 29 additions and 16 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

11
PyDuck.py
View File

@ -207,11 +207,15 @@ if args.use_cap:
f.close()
num_atoms = int(lines[0].strip())
atoms = [line.strip() for line in lines[2:2+num_atoms]]
if unit == 'Bohr':
bohr_coordinates = 'true'
else:
bohr_coordinates = 'false'
sys_dict = {
"molecule": "inline",
"geometry": "\n".join(atoms), # XYZ format as a string
"basis_file": create_psi4_basis(basis_dict),
"bohr_coordinates": unit == 'Bohr'
"bohr_coordinates": bohr_coordinates
}
cap_system = pyopencap.System(sys_dict)
if not(cap_system.check_overlap_mat(ovlp, "pyscf")):
@ -223,10 +227,9 @@ if args.use_cap:
"cap_z": onset_z,
"Radial_precision": "16",
"angular_points": "590",
"thresh": 10}
"thresh": 15}
pc = pyopencap.CAP(cap_system, cap_dict, norb)
# Get AO and convert from eV to Hartree
cap_ao = pc.get_ao_cap(ordering="pyscf")/27.211386245981
cap_ao = pc.get_ao_cap(ordering="pyscf")
def write_matrix_to_file(matrix, size, file, cutoff=1e-15):

2
cap_data/H2 Normal file
View File

@ -0,0 +1,2 @@
onset_x onset_y onset_z eta_opt
2.76 2.76 4.88 0.0015

3
cap_data/N2
View File

@ -1 +1,2 @@
2.76 2.76 4.88
onset_x onset_y onset_z eta_opt
2.76 2.76 4.88 0.0015

2
cap_data/N2X
View File

@ -1,2 +1,2 @@
onset_x onset_y onset_z eta_opt
2.76 2.76 4.88 0.0015
2.76 2.76 4.88 0.0015

4
mol/CO.xyz
View File

@ -1,4 +1,4 @@
2
C 0.0000 0.0000 0.0000
O 0.0000 0.0000 1.1335
C 0.0000 0.0000 -0.5639970709977953
O 0.0000 0.0000 0.5639970709977953

6
mol/COX.xyz
View File

@ -1,5 +1,5 @@
3
C 0.0000 0.0000 0.0000
O 0.0000 0.0000 1.1335
X 0.0000 0.0000 0.56675
C 0.0000 0.0000 -0.5639970709977953
O 0.0000 0.0000 0.5639970709977953
X 0.0000 0.0000 0.0000

4
mol/N2.xyz
View File

@ -1,4 +1,4 @@
2
N 0.0000 0.0000 -0.5475132
N 0.0000 0.0000 0.5475132
N 0.0000 0.0000 -0.5487567673341279
N 0.0000 0.0000 0.5487567673341279

4
mol/N2X.xyz
View File

@ -1,5 +1,5 @@
3
N 0.0000 0.0000 -0.5475132
N 0.0000 0.0000 0.5475132
N 0.0000 0.0000 -0.5487567673341279
N 0.0000 0.0000 0.5487567673341279
X 0.0000 0.0000 0.000000

2
src/GW/print_cRG0W0.f90
View File

@ -27,7 +27,7 @@ subroutine print_cRG0W0(nBas,nO,eHF,ENuc,ERHF,Re_SigC,Im_SigC,Re_Z,Im_Z,Re_eGW,I
index_homo = maxloc(Re_eGW(1:nO),1)
Re_eHOMO = Re_eGW(index_homo)
Im_eHOMO = Im_eGW(index_homo)
index_lumo = minloc(Re_eGW(nO+1:nBas),1)
index_lumo = minloc(Re_eGW(nO+1:nBas),1) + nO
Re_eLUMO = Re_eGW(index_lumo)
Im_eLUMO = Im_eGW(index_lumo)
Re_Gap = Re_eLUMO-Re_eHOMO

7
src/utils/complex_DIIS_extrapolation.f90
View File

@ -47,6 +47,13 @@ subroutine complex_DIIS_extrapolation(rcond,n_err,n_e,n_diis,error,e,error_in,e_
! Solve linear system
call complex_linear_solve(n_diis+1,A,b,w,rcond)
! Check condition number
if (rcond < 1.0d-10) then
write(*,*) "!!! DIIS system ill-conditioned: rcond = ", rcond, " - Skipping DIIS update !!!"
else
! Perform extrapolation only if the system is well-conditioned
e_inout(:) = matmul(w(1:n_diis),transpose(e(:,1:n_diis)))
end if
! Extrapolate