Source
In general, there are two kinds of folder in bdf-pkg/source. One type of folders with suffix "_util" (such as scf_util) corresponds to folders that do not contain a main program. They contain library routines shared or used by different programs. The other type of folders (such as scf) corresponds to folders which contain a main.F90 program. Source codes in these folder are compiled and linked to an executable files with the name "foldername.x" and are saved in directory bdf-pkg/bin.
Folders in bdf-pkg/source:
Folder |
Description |
atom |
|
atom_mod |
|
atom_util |
|
bdf_cvwint2e |
|
bdf_opencl_util |
System util of OpenCL support in BDF |
bdf_rel1e |
|
bdf_rel1e_NRpart |
|
bdf_rel2e |
|
bdf_relbas |
|
bdf_relmod |
|
bdf_relshl |
|
bdf_x2c |
|
|
|
cbmrpt2 |
|
ccsdso |
|
ccsdso_util |
|
cdri_util |
|
ci_util |
|
cl_dft_kernel |
OpenCL kernels for DFT, C99 language |
class |
|
compass |
|
contsi |
|
corr2 |
|
detci |
|
dft |
Share library of DFT, should be changed to dft_util |
dhf |
|
dpdmrpt2 |
|
drt |
|
ecpint_util |
|
eomeaso |
|
eomeaso_util |
|
eomeeso |
|
eomeeso_util |
|
eomipso |
|
eomipso_util |
|
erd |
Remove later |
erd_ACESIII |
Remove later |
eri_util |
Library for ERI and gradients calculation |
exact2c_util |
|
extra_lib |
|
f77_cg |
|
f77_dftd3 |
|
f77_util |
|
f77_xc |
XC functional Fortran 77 code |
fci |
|
flmo_util |
|
fmm_util |
Faster multipole library - in developing |
geom_opt |
|
grad_util |
Share library for gradients |
group_util |
Share library for point group untility |
icci_new_918 |
|
icoord_mod |
|
include |
Fortran and C head files |
int1e_util |
Library of 1e integrals |
int_util |
Library of 2e integrals |
lagrangian |
|
libecctrip |
|
libmath_f77 |
|
libmath_mod |
|
libmath_test |
|
libmath_util |
|
libmathc_util |
|
libr |
|
librcc |
|
libundmol |
|
list |
|
localmo |
|
mathlib |
|
mathlibrary in cpp, mainly iVI code |
|
mccepa |
|
mccepa_util |
|
mcci |
|
mcgugaci_util |
|
mcmodule |
|
mcmp2 |
|
mcrcfgs |
|
mcscf |
|
mcscf_util |
|
mctpdmcfg |
|
mctrans |
|
module |
|
mp2 |
|
mrci |
|
mrso |
|
nmr |
|
nmr_mod |
|
norbord |
|
|
|
noxci_util |
|
opdmcfg |
|
orbhess |
|
orbord |
|
orbxcsfcfg |
|
para_util |
Library for parallel calculation. |
pmrci |
|
postscf |
|
properties |
|
relint1e_util |
|
relint2e_util |
|
relscf |
|
reorderorb |
|
resp |
driver of response |
resp_f77 |
|
resp_mod |
|
resp_util |
|
respc_util |
|
scf |
SCF program |
scf_util |
Library of SCF |
scf_cutil |
Library of SCF, cpp part |
socint |
|
soint_util |
|
strci |
|
strmcrcfgs |
|
sys_util |
System libraries such as IO, system initialization |
tddft |
TDDFT |
tddft_props |
|
tddft_util |
Share library of TDDFT |
tddftc |
|
tidyorb |
|
tools |
|
tpdmcfg |
|
traint |
|
traint_util |
|
traintmc |
|
undmcscf |
|
undmol_drv |
|
undmol_util |
|
vgmfci |
electron-nuclei mean field configuration interaction routines |
x2c |
|
xuanyuan |
|