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Revert 63a74c8

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Anthony Scemama 2022-11-19 15:46:35 +01:00
parent 1a708bcb81
commit 8245c7b3f7
2 changed files with 3 additions and 2 deletions
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1
scripts/compilation/qp_create_ninja
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@ -121,6 +121,7 @@ def ninja_create_env_variable(pwd_config_file):
l_string.append("LIB = {0} ".format(str_lib)) l_string.append("LIB = {0} ".format(str_lib))
l_string.append("CONFIG_FILE = {0}".format(pwd_config_file))
l_string.append("") l_string.append("")
return l_string return l_string

4
src/ao_one_e_ints/pseudopot.f90
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@ -1097,7 +1097,7 @@ implicit none
integer nptsgridmax,nptsgrid integer nptsgridmax,nptsgrid
double precision coefs_pseudo,ptsgrid double precision coefs_pseudo,ptsgrid
parameter(nptsgridmax=50) 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 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) 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 coefs_pseudo,ptsgrid
double precision p,q,r,s double precision p,q,r,s
parameter(nptsgridmax=50) 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) p=1.d0/dsqrt(2.d0)
q=1.d0/dsqrt(3.d0) q=1.d0/dsqrt(3.d0)