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added the general transformation matrix cartesian to ao_basis

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eginer 2025-04-12 15:35:23 +02:00
parent 0d8cd78b1f
commit 7d22e803f6
2 changed files with 0 additions and 80 deletions
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69
src/ao_basis/EZFIO.cfg
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@ -1,48 +1,3 @@
[ao_basis]
type: character*(256)
doc: Name of the |AO| basis set
interface: ezfio
[ao_num]
type: integer
doc: Number of |AOs|
interface: ezfio, provider
[ao_prim_num]
type: integer
doc: Number of primitives per |AO|
size: (ao_basis.ao_num)
interface: ezfio, provider
[ao_prim_num_max]
type: integer
doc: Maximum number of primitives
default: =maxval(ao_basis.ao_prim_num)
interface: ezfio
[ao_nucl]
type: integer
doc: Index of the nucleus on which the |AO| is centered
size: (ao_basis.ao_num)
interface: ezfio, provider
[ao_power]
type: integer
doc: Powers of x, y and z for each |AO|
size: (ao_basis.ao_num,3)
interface: ezfio, provider
[ao_coef]
type: double precision
doc: Primitive coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs.
size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
interface: ezfio, provider
[ao_expo]
type: double precision
doc: Exponents for each primitive of each |AO|
size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
interface: ezfio, provider
[ao_md5] [ao_md5]
type: character*(32) type: character*(32)
@ -55,27 +10,3 @@ doc: If |true|, use |AOs| in Cartesian coordinates (6d,10f,...)
interface: ezfio, provider interface: ezfio, provider
default: false default: false
[use_cgtos]
type: logical
doc: If true, use cgtos for AO integrals
interface: ezfio
default: False
[ao_expo_im]
type: double precision
doc: imag part for Exponents for each primitive of each cGTOs |AO|
size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
interface: ezfio, provider
[ao_expo_pw]
type: double precision
doc: plane wave part for each primitive GTOs |AO|
size: (3,ao_basis.ao_num,ao_basis.ao_prim_num_max)
interface: ezfio, provider
[ao_expo_phase]
type: double precision
doc: phase shift for each primitive GTOs |AO|
size: (3,ao_basis.ao_num,ao_basis.ao_prim_num_max)
interface: ezfio, provider

11
src/ao_cart_basis/EZFIO.cfg
View File

@ -44,17 +44,6 @@ doc: Exponents for each primitive of each |AO|
size: (ao_cart_basis.ao_cart_num,ao_cart_basis.ao_cart_prim_num_max) size: (ao_cart_basis.ao_cart_num,ao_cart_basis.ao_cart_prim_num_max)
interface: ezfio, provider interface: ezfio, provider
[ao_cart_md5]
type: character*(32)
doc: MD5 key, specific of the |AO| basis
interface: ezfio, provider
[ao_cart_cartesian]
type: logical
doc: If |true|, use |AOs| in Cartesian coordinates (6d,10f,...)
interface: ezfio, provider
default: false
[ao_cart_expo_im] [ao_cart_expo_im]
type: double precision type: double precision
doc: imag part for Exponents for each primitive of each cGTOs |AO| doc: imag part for Exponents for each primitive of each cGTOs |AO|