PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-31 16:45:50 +01:00
Code Releases Activity

Revert 63a74c8

Browse Source
This commit is contained in:
Anthony Scemama 2022-11-19 15:46:35 +01:00
parent 1a708bcb81
commit 8245c7b3f7
2 changed files with 3 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
scripts/compilation/qp_create_ninja
View File

@ -121,6 +121,7 @@ def ninja_create_env_variable(pwd_config_file):
l_string.append("LIB = {0} ".format(str_lib))
l_string.append("CONFIG_FILE = {0}".format(pwd_config_file))
l_string.append("")
return l_string

4
src/ao_one_e_ints/pseudopot.f90
View File

@ -1097,7 +1097,7 @@ implicit none
integer nptsgridmax,nptsgrid
double precision coefs_pseudo,ptsgrid
parameter(nptsgridmax=50)
double precision common/pseudos/coefs_pseudo(nptsgridmax),ptsgrid(nptsgridmax,3)
common/pseudos/coefs_pseudo(nptsgridmax),ptsgrid(nptsgridmax,3)
!!!!!
integer npower_orb(3),l,m,i
double precision x,g_orb,two_pi,dx,dphi,term,orb_phi,ylm_real,sintheta,r_orb,phi,center_orb(3)
@ -1238,7 +1238,7 @@ end
double precision coefs_pseudo,ptsgrid
double precision p,q,r,s
parameter(nptsgridmax=50)
double precision common/pseudos/coefs_pseudo(nptsgridmax),ptsgrid(nptsgridmax,3)
common/pseudos/coefs_pseudo(nptsgridmax),ptsgrid(nptsgridmax,3)
p=1.d0/dsqrt(2.d0)
q=1.d0/dsqrt(3.d0)