admm_xcmat (reference) in projects: dports

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Searched refs:admm_xcmat (Results 1 – 2 of 2) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A D	atom_admm_methods.F	75 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: admm1_k, admm2_k, admm_xcmat, admm_xcmata, & local 307 ALLOCATE (admm_xcmat(1:na, 1:na, 0:lmat)) 310 … CALL atom_vxc_lda(admm_basis, admm1_orbs%pmat, maxl, xc_pbex, fexc_pbex_admm1, admm_xcmat) 311 … CALL atom_vxc_lda(admm_basis, admm2_orbs%pmat, maxl, xc_pbex, fexc_pbex_admm2, admm_xcmat) 312 … CALL atom_vxc_lda(admm_basis, admmq_orbs%pmat, maxl, xc_pbex, fexc_pbex_admmq, admm_xcmat) 315 … CALL atom_vxc_lda(admm_basis, admm1_orbs%pmat, maxl, xc_optx, fexc_optx_admm1, admm_xcmat) 316 … CALL atom_vxc_lda(admm_basis, admm2_orbs%pmat, maxl, xc_optx, fexc_optx_admm2, admm_xcmat) 317 … CALL atom_vxc_lda(admm_basis, admmq_orbs%pmat, maxl, xc_optx, fexc_optx_admmq, admm_xcmat) 325 DEALLOCATE (ref_xcmat, admm_xcmat)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A D	atom_admm_methods.F	75 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: admm1_k, admm2_k, admm_xcmat, admm_xcmata, & local 307 ALLOCATE (admm_xcmat(1:na, 1:na, 0:lmat)) 310 … CALL atom_vxc_lda(admm_basis, admm1_orbs%pmat, maxl, xc_pbex, fexc_pbex_admm1, admm_xcmat) 311 … CALL atom_vxc_lda(admm_basis, admm2_orbs%pmat, maxl, xc_pbex, fexc_pbex_admm2, admm_xcmat) 312 … CALL atom_vxc_lda(admm_basis, admmq_orbs%pmat, maxl, xc_pbex, fexc_pbex_admmq, admm_xcmat) 315 … CALL atom_vxc_lda(admm_basis, admm1_orbs%pmat, maxl, xc_optx, fexc_optx_admm1, admm_xcmat) 316 … CALL atom_vxc_lda(admm_basis, admm2_orbs%pmat, maxl, xc_optx, fexc_optx_admm2, admm_xcmat) 317 … CALL atom_vxc_lda(admm_basis, admmq_orbs%pmat, maxl, xc_optx, fexc_optx_admmq, admm_xcmat) 325 DEALLOCATE (ref_xcmat, admm_xcmat)