mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-26 06:01:46 +02:00
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
This commit is contained in:
commit
4dd4762505
23
bin/zcat
23
bin/zcat
@ -1,23 +0,0 @@
|
|||||||
#!/bin/bash
|
|
||||||
|
|
||||||
# On Darwin: try gzcat if available, otherwise use Python
|
|
||||||
|
|
||||||
if [[ $(uname -s) = Darwin ]] ; then
|
|
||||||
which gzcat &> /dev/null
|
|
||||||
if [[ $? -eq 0 ]] ; then
|
|
||||||
exec gzcat $@
|
|
||||||
else
|
|
||||||
|
|
||||||
exec python3 << EOF
|
|
||||||
import sys
|
|
||||||
import gzip
|
|
||||||
with gzip.open("$1", "rt") as f:
|
|
||||||
print(f.read())
|
|
||||||
EOF
|
|
||||||
fi
|
|
||||||
else
|
|
||||||
SCRIPTPATH="$( cd -- "$(dirname "$0")" >/dev/null 2>&1 ; pwd -P )"
|
|
||||||
command=$(which -a zcat | grep -v "$SCRIPTPATH/" | head -1)
|
|
||||||
exec $command $@
|
|
||||||
fi
|
|
||||||
|
|
@ -238,6 +238,12 @@ doc: If |true|, you minimize the angle between the left and right vectors associ
|
|||||||
interface: ezfio,provider,ocaml
|
interface: ezfio,provider,ocaml
|
||||||
default: False
|
default: False
|
||||||
|
|
||||||
|
[thresh_de_tc_angles]
|
||||||
|
type: Threshold
|
||||||
|
doc: Thresholds on delta E for changing angles between orbitals
|
||||||
|
interface: ezfio,provider,ocaml
|
||||||
|
default: 1.e-6
|
||||||
|
|
||||||
[ao_to_mo_tc_n3]
|
[ao_to_mo_tc_n3]
|
||||||
type: logical
|
type: logical
|
||||||
doc: If |true|, memory scale of TC ao -> mo: O(N3)
|
doc: If |true|, memory scale of TC ao -> mo: O(N3)
|
||||||
@ -267,3 +273,4 @@ type: logical
|
|||||||
doc: If |true|, you duplicate the two-electron TC integrals with the transpose matrix. Acceleates the PT2.
|
doc: If |true|, you duplicate the two-electron TC integrals with the transpose matrix. Acceleates the PT2.
|
||||||
interface: ezfio,provider,ocaml
|
interface: ezfio,provider,ocaml
|
||||||
default: False
|
default: False
|
||||||
|
>>>>>>> 8c4183cf6e38711b097df202d1f430b76823aeff
|
||||||
|
@ -37,7 +37,7 @@ subroutine write_l_r_wf
|
|||||||
integer :: i
|
integer :: i
|
||||||
print*,'Writing the left-right wf'
|
print*,'Writing the left-right wf'
|
||||||
do i = 1, N_det
|
do i = 1, N_det
|
||||||
write(i_unit_output,*)i, psi_coef_sorted_tc(i,1)/psi_coef_sorted_tc(i,1) &
|
write(i_unit_output,'(I8,X,10(F16.10,X))')i, psi_coef_sorted_tc(i,1),psi_coef_sorted_tc(i,1)/psi_coef_sorted_tc(1,1)&
|
||||||
, psi_l_coef_sorted_bi_ortho_left(i)/psi_l_coef_sorted_bi_ortho_left(1) &
|
, psi_l_coef_sorted_bi_ortho_left(i)/psi_l_coef_sorted_bi_ortho_left(1) &
|
||||||
, psi_r_coef_sorted_bi_ortho_right(i)/psi_r_coef_sorted_bi_ortho_right(1)
|
, psi_r_coef_sorted_bi_ortho_right(i)/psi_r_coef_sorted_bi_ortho_right(1)
|
||||||
enddo
|
enddo
|
||||||
|
@ -304,6 +304,7 @@ subroutine routine_save_rotated_mos(thr_deg, good_angles)
|
|||||||
|
|
||||||
! check if TC energy has changed
|
! check if TC energy has changed
|
||||||
E_new = TC_HF_energy
|
E_new = TC_HF_energy
|
||||||
|
E_thr = thresh_de_tc_angles
|
||||||
if(dabs(E_new - E_old) .gt. E_thr) then
|
if(dabs(E_new - E_old) .gt. E_thr) then
|
||||||
mo_r_coef = mo_r_coef_old
|
mo_r_coef = mo_r_coef_old
|
||||||
mo_l_coef = mo_l_coef_old
|
mo_l_coef = mo_l_coef_old
|
||||||
|
1
scripts/PYSCF_EOMCC.py
Symbolic link
1
scripts/PYSCF_EOMCC.py
Symbolic link
@ -0,0 +1 @@
|
|||||||
|
/home_lct/eginer/qp2/plugins/qp_plugins_lct/dev/fcidump_for_vbarb/PYSCF_EOMCC.py
|
Loading…
Reference in New Issue
Block a user