LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-30 15:15:38 +01:00
Code Releases Activity

Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev

Browse Source
This commit is contained in:
Anthony Scemama 2021-06-25 00:12:13 +02:00
commit 6d4e7dd714
3 changed files with 13 additions and 11 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

7
scripts/module/module_handler.py
View File

@ -7,14 +7,17 @@ Usage:
module_handler.py print_descendant [<module_name>...] module_handler.py print_descendant [<module_name>...]
module_handler.py clean [ --all | <module_name>...] module_handler.py clean [ --all | <module_name>...]
module_handler.py tidy [ --all | <module_name>...] module_handler.py tidy [ --all | <module_name>...]
module_handler.py create_git_ignore [ --all | <module_name>...]
Options: Options:
print_descendant Print the genealogy of the needed modules print_descendant Print the genealogy of the needed modules
clean Used for ninja clean clean Used for ninja clean
tidy A light version of clean, where only the intermediate tidy A light version of clean, where only the intermediate
files are removed files are removed
create_git_ignore deprecated
NEED The path of NEED file. NEED The path of NEED file.
by default try to open the file in the current path by default try to open the file in the current path
""" """
import os import os
import sys import sys
@ -212,7 +215,7 @@ if __name__ == '__main__':
# Remove all produced ezfio_config files # Remove all produced ezfio_config files
for filename in os.listdir( os.path.join(QP_EZFIO, "config") ): for filename in os.listdir( os.path.join(QP_EZFIO, "config") ):
os.remove( os.path.join(QP_EZFIO, "config", filename) ) os.remove( os.path.join(QP_EZFIO, "config", filename) )
elif not arguments['<module_name>']: elif not arguments['<module_name>']:
dir_ = os.getcwd() dir_ = os.getcwd()
@ -237,7 +240,7 @@ if __name__ == '__main__':
l_dir = ['IRPF90_temp', 'IRPF90_man'] l_dir = ['IRPF90_temp', 'IRPF90_man']
l_file = ["irpf90_entities", "tags", "irpf90.make", "Makefile", l_file = ["irpf90_entities", "tags", "irpf90.make", "Makefile",
"Makefile.depend", ".ninja_log", ".ninja_deps", "Makefile.depend", ".ninja_log", ".ninja_deps",
"ezfio_interface.irp.f"] "ezfio_interface.irp.f"]
for module in l_module: for module in l_module:

13
src/ao_basis/aos.irp.f
View File

@ -40,16 +40,19 @@ END_PROVIDER
do i=1,ao_num do i=1,ao_num
powA(1) = ao_power(i,1) + ao_power(i,2) + ao_power(i,3) ! powA(1) = ao_power(i,1) + ao_power(i,2) + ao_power(i,3)
powA(2) = 0 ! powA(2) = 0
powA(3) = 0 ! powA(3) = 0
powA(1) = ao_power(i,1)
powA(2) = ao_power(i,2)
powA(3) = ao_power(i,3)
! Normalization of the primitives ! Normalization of the primitives
if (primitives_normalized) then if (primitives_normalized) then
do j=1,ao_prim_num(i) do j=1,ao_prim_num(i)
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j), & call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j), &
powA,powA,overlap_x,overlap_y,overlap_z,norm,nz) powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
ao_coef_normalized(i,j) = ao_coef(i,j)/sqrt(norm) ao_coef_normalized(i,j) = ao_coef(i,j)/dsqrt(norm)
enddo enddo
else else
do j=1,ao_prim_num(i) do j=1,ao_prim_num(i)
@ -70,7 +73,7 @@ END_PROVIDER
norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k) norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k)
enddo enddo
enddo enddo
ao_coef_normalization_factor(i) = 1.d0/sqrt(norm) ao_coef_normalization_factor(i) = 1.d0/dsqrt(norm)
else else
ao_coef_normalization_factor(i) = 1.d0 ao_coef_normalization_factor(i) = 1.d0
endif endif

4
src/mo_two_e_ints/map_integrals.irp.f
View File

@ -298,10 +298,6 @@ end
banned_excitation = .False. banned_excitation = .False.
use_banned_excitation = .False. use_banned_excitation = .False.
! DEACTIVATED
return
! DEACTIVATED
integer :: i,j, icount integer :: i,j, icount
integer(key_kind) :: idx integer(key_kind) :: idx
double precision :: tmp double precision :: tmp