PTEROSOR/QuAcK
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mirror of https://github.com/pfloos/quack synced 2025-05-06 07:05:33 +02:00
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more CAP data and adapted reading routines for use of a working dir

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This commit is contained in:
Loris Burth 2025-04-22 11:21:49 +02:00
parent 4fe5be29bf
commit 26aab74724
6 changed files with 10115 additions and 3 deletions
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10087
cap_integrals/aug-cc-pvtz+3s3p3d_C2H4 Normal file
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File diff suppressed because it is too large Load Diff

7
mol/C2H2X.xyz Normal file
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@ -0,0 +1,7 @@
5
C 0.0000 0.0000 0.6014892763648376
C 0.0000 0.0000 -0.6014892763648376
H 0.0000 0.0000 0.5315055902703936
H 0.0000 0.0000 -0.5315055902703936
X 0.0000 0.0000 0.0

9
mol/C2H4X.xyz Normal file
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@ -0,0 +1,9 @@
7
C 0.6694885479197417 0.0000000000000000 0.0000
C -0.6694885479197417 0.0000000000000000 0.0000
H 1.2320542097162894 0.9289063164420966 0.0000
H -1.2320542097162894 0.9289063164420966 0.0000
H 1.2320542097162894 -0.9289063164420966 0.0000
H -1.2320542097162894 -0.9289063164420966 0.0000
X 0.0000000000000000 0.0000000000000000 0.0000

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mol/CO2X.xyz Normal file
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@ -0,0 +1,6 @@
4
O 0.0000 0.0000 -1.1630256733336033
C 0.0000 0.0000 0.0000
O 0.0000 0.0000 1.1630256733336033
X 0.0000 0.0000 0.0000

2
src/QuAcK/QuAcK.f90
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@ -198,7 +198,7 @@ program QuAcK
call read_1e_integrals(working_dir,nBas,S,T,V,Hc)
call read_eta_cap(working_dir,eta_cap)
if (doCAP) then
call read_CAP_integrals(nBas,CAP)
call read_CAP_integrals(working_dir,nBas,CAP)
CAP(:,:) = -eta_cap*CAP(:,:)
end if
call read_dipole_integrals(working_dir,nBas,dipole_int_AO)

7
src/utils/read_CAP_integrals.f90
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@ -1,4 +1,4 @@
subroutine read_CAP_integrals(nBas,W)
subroutine read_CAP_integrals(working_dir,nBas,W)
! Read one- and two-electron integrals from files
@ -8,12 +8,14 @@ subroutine read_CAP_integrals(nBas,W)
! Input variables
integer,intent(in) :: nBas
character(len=256),intent(in) :: working_dir
! Local variables
logical :: debug
integer :: mu,nu
double precision :: wxyz
character(len=256) :: file_path
! Output variables
@ -22,7 +24,8 @@ subroutine read_CAP_integrals(nBas,W)
! Open file with integrals
debug = .false.
open(unit=31,file='int/CAP.dat')
file_path = trim(working_dir) // '/int/CAP.dat'
open(unit=31,file=file_path)
! Read CAP integrals