wmatldau Subroutine
- Ph. Mavropoulos, H. Ebert
-
- total-energy, potential, lda+u, KKRhost
- 183 statements
- Source File
public subroutine wmatldau(ntldau, itldau, nspin, denmatc, lopt, ueff, jeff, uldau, wldau, eu, edc, mmaxd, npotd, natyp, nspind, lmax)
Uses
-
- mod_constants
- mod_cinit
- mod_rinit
- mod_cmatstr
- mod_datatypes
- mod_rclm
Uses the Coulomb matrix U (array ULDAU), the density matrix
(array DENMAT) and the occupation numbers dentot (total) and (array DENTOTS) (per spin).
The expression evaluated (array VLDAU) is
Note
Modifications by N. Long Xmas Juelich 2015
Note
EU,EDC initialised outside the routine
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | ntldau |
number of atoms on which LDA+U is applied |
||
| integer, | intent(in), | dimension (natyp) | :: | itldau |
integer pointer connecting the NTLDAU atoms to their corresponding index in the unit cell |
|
| integer, | intent(in) | :: | nspin |
Counter for spin directions |
||
| complex(kind=dp), | intent(inout), | dimension (mmaxd, mmaxd, npotd) | :: | denmatc | ||
| integer, | intent(in), | dimension (natyp) | :: | lopt |
angular momentum QNUM for the atoms on which LDA+U should be applied (-1 to switch it OFF) |
|
| real(kind=dp), | intent(in), | dimension (natyp) | :: | ueff |
input U parameter for each atom |
|
| real(kind=dp), | intent(in), | dimension (natyp) | :: | jeff |
input J parameter for each atom |
|
| real(kind=dp), | intent(inout), | dimension (mmaxd, mmaxd, mmaxd, mmaxd, natyp) | :: | uldau |
calculated Coulomb matrix elements (EREFLDAU) |
|
| real(kind=dp), | intent(inout), | dimension (mmaxd, mmaxd, nspind, natyp) | :: | wldau |
potential matrix |
|
| real(kind=dp), | intent(inout), | dimension (natyp) | :: | eu |
Total energy corrections |
|
| real(kind=dp), | intent(inout), | dimension (natyp) | :: | edc |
Double-counting correction |
|
| integer, | intent(in) | :: | mmaxd |
2*LMAX+1 |
||
| integer, | intent(in) | :: | npotd |
(2(KREL+KORBIT)+(1-(KREL+KORBIT))NSPIND)*NATYP) |
||
| integer, | intent(in) | :: | natyp |
Number of kinds of atoms in unit cell |
||
| integer, | intent(in) | :: | nspind |
KREL+(1-KREL)*(NSPIN+1) |
||
| integer, | intent(in) | :: | lmax |
Maximum l component in wave function expansion |