| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| character(len=*), | public, | parameter | :: | module_name | = | "scf" |
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(basis_set), | intent(in) | :: | basis | |||
| type(information), | intent(inout), | target | :: | infos | ||
| type(dft_grid_t), | intent(in) | :: | molGrid |
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=dp) | :: | psinrm | ||||
| real(kind=dp) | :: | ehf1 | ||||
| real(kind=dp) | :: | enuclear | ||||
| real(kind=dp) | :: | etot | ||||
| real(kind=dp) | :: | vee | ||||
| real(kind=dp) | :: | vne | ||||
| real(kind=dp) | :: | vnn | ||||
| real(kind=dp) | :: | vtot | ||||
| real(kind=dp) | :: | tkin | ||||
| real(kind=dp) | :: | virial |
@brief Form the ROHF Fock matrix in MO basis.
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=dp), | intent(inout), | dimension(:) | :: | fock_a_ao | ||
| real(kind=dp), | intent(inout), | dimension(:) | :: | fock_b_ao | ||
| real(kind=dp), | intent(out), | dimension(:) | :: | fock_mo | ||
| real(kind=dp), | intent(in), | dimension(:,:) | :: | MOs | ||
| real(kind=dp), | intent(in), | dimension(:) | :: | overlap_tri | ||
| real(kind=dp), | intent(out), | dimension(:) | :: | work | ||
| integer, | intent(in) | :: | nocca | |||
| integer, | intent(in) | :: | noccb | |||
| integer, | intent(in) | :: | nbf | |||
| real(kind=dp), | intent(in) | :: | vshift |
@brief Back-transform a symmetric operator Fmo expressed in
the MO basis V to the AO basis
@detail compute the transformation:
Fao = S*V * Fmo * (SV)^T
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=dp), | intent(out) | :: | fao(*) | |||
| real(kind=dp), | intent(in) | :: | fmo(*) | |||
| real(kind=dp), | intent(in) | :: | s(*) | |||
| real(kind=dp), | intent(in) | :: | v(*) | |||
| integer, | intent(in) | :: | nmo | |||
| integer, | intent(in) | :: | nbf |
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(basis_set), | intent(in) | :: | basis | |||
| real(kind=dp), | intent(in), | target | :: | d(:,:) | ||
| real(kind=dp), | intent(inout) | :: | f(:,:) | |||
| real(kind=dp), | intent(in), | optional | :: | scalefactor | ||
| type(information), | intent(inout) | :: | infos |
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(information), | intent(inout) | :: | infos | |||
| real(kind=dp), | intent(inout), | dimension(:,:) | :: | Va | ||
| real(kind=dp), | intent(inout), | dimension(:) | :: | Ea | ||
| real(kind=dp), | intent(inout), | dimension(:,:) | :: | Vb | ||
| real(kind=dp), | intent(inout), | dimension(:) | :: | Eb | ||
| real(kind=dp), | intent(in), | dimension(:,:) | :: | Sq |
@brief pFON Implementation in SCF Module Author: Alireza Lashkaripour Date: January 2025 Reference paper: https://doi.org/10.1063/1.478177 This subroutine incorporates the Partial Fractional Occupation Number (pFON) method into SCF calculations, ensuring smooth occupation numbers using Fermi-Dirac distribution. It dynamically adjusts temperature and beta factors to enhance SCF convergence, particularly for near-degenerate states.
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=dp), | intent(in) | :: | mo_energy(nbf) | |||
| integer, | intent(in) | :: | nbf | |||
| integer, | intent(in) | :: | nelec | |||
| real(kind=dp), | intent(inout) | :: | occ(nbf) | |||
| real(kind=dp), | intent(in) | :: | beta_pfon | |||
| integer, | intent(in) | :: | scf_type | |||
| integer, | intent(in) | :: | nsmear | |||
| logical, | intent(in), | optional | :: | is_beta | ||
| integer, | intent(in), | optional | :: | nelec_a | ||
| integer, | intent(in), | optional | :: | nelec_b |
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=dp), | intent(inout) | :: | pdmat(:,:) | |||
| real(kind=dp), | intent(in) | :: | mo_a(:,:) | |||
| real(kind=dp), | intent(in) | :: | mo_b(:,:) | |||
| real(kind=dp), | intent(in) | :: | occ_a(:) | |||
| real(kind=dp), | intent(in) | :: | occ_b(:) | |||
| integer, | intent(in) | :: | scf_type | |||
| integer, | intent(in) | :: | nbf | |||
| integer, | intent(in) | :: | nelec_a | |||
| integer, | intent(in) | :: | nelec_b |
@brief This routine reorders orbitals to maximum overlap.
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=dp), | intent(inout), | dimension(nbf,*) | :: | V | ||
| real(kind=dp), | intent(in), | dimension(*) | :: | E | ||
| real(kind=dp), | intent(in), | dimension(l0,*) | :: | Smo | ||
| integer | :: | l0 | ||||
| integer | :: | nbf | ||||
| integer | :: | lr1 | ||||
| integer | :: | lr2 |