/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/ |
H A D | latgen.f90 | 506 cosab = dot_product(a1,a2)/v1/v2 513 IF (eqq(cosab,cosac) .and. eqq(cosab,cosbc)) THEN 515 IF ( eqq(cosab,0.0_dp) ) THEN 535 ELSEIF ( eqq(cosab,cosac) .and. neqq(cosab,cosbc) ) THEN 544 ELSEIF ( eqq(cosab,-cosac) .and. eqq(cosab,cosbc) .and. & 659 celldm(6) = cosab 673 celldm(4) = cosab 710 cosab = celldm(6) 716 cosab = 0.0_dp 724 cosab = celldm(4) [all …]
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H A D | dist.f90 | 35 REAL(dp) :: celldm(6), a, b, c, cosab, cosac, cosbc local 46 CALL celldm2abc ( ibrav, celldm, a,b,c,cosab,cosac,cosbc ) 59 celldm(4), cosab
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H A D | cell_base.f90 | 25 REAL(DP) :: a, b, c, cosab, cosac, cosbc variable 139 a = a_ ; b = b_ ; c = c_ ; cosab = cosab_ ; cosac = cosac_ ; cosbc = cosbc_ 211 CALL abc2celldm ( ibrav, a,b,c,cosab,cosac,cosbc, celldm )
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H A D | input_parameters.f90 | 305 REAL(DP) :: cosab = 0.0_DP variable 626 NAMELIST / system / ibrav, celldm, a, b, c, cosab, cosac, cosbc, nat, & local
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/dports/science/py-ase/ase-3.22.0/ase/io/ |
H A D | espresso.py | 599 cosab = system.get('cosab', 0.0) 624 tx = ((1.0 - cosab) / 2.0)**0.5 625 ty = ((1.0 - cosab) / 6.0)**0.5 626 tz = ((1 + 2 * cosab) / 3.0)**0.5 631 ty = ((1.0 - cosab) / 6.0)**0.5 632 tz = ((1 + 2 * cosab) / 3.0)**0.5 668 sinab = (1.0 - cosab**2)**0.5 678 sinab = (1.0 - cosab**2)**0.5 683 sinab = (1.0 - cosab**2)**0.5 1446 parameters['celldm(4)'] = cosab [all …]
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/dports/science/xcrysden/xcrysden-1.6.2/F/SRC_nn/ |
H A D | dirlat.f | 133 BR2(1,2)=0.5d0*cosab 139 BR2(3,2)=0.5d0*cosab
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/dports/science/xcrysden/xcrysden-1.6.2/F/ |
H A D | pwi2xsf.f | 51 $ a, b, c, cosab, cosac, cosbc, ! lattice parameters 87 $ ibrav, nat, celldm, a, b, c, cosab, cosac, cosbc, 103 cosab = 0.0D0 120 CALL abc2celldm ( ibrav, a,b,c,cosab,cosac,cosbc, celldm )
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H A D | latgen.f90 | 415 REAL(DP), INTENT (in) :: a,b,c, cosab, cosac, cosbc local 421 IF ( abs (cosab) > 1.0_dp) CALL errore('abc2celldm', & 438 celldm(6) = cosab 452 celldm(4) = cosab
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/tools/ |
H A D | pwi2xsf.f90 | 62 & a, b, c, cosab, cosac, cosbc ! lattice parameters variable 91 & ibrav, nat, celldm, a, b, c, cosab, cosac, cosbc, & local 105 cosab = 0.0D0 122 celldm(4) = cosab
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_efield_berry.F | 351 ALLOCATE (cosab(ldab, ldab), sinab(ldab, ldab), work(ldab, ldab)) 515 ra, rb, kvec, cosab, sinab, dcosab, dsinab) 525 rb, ra, kvec, cosab, sinab, dcosab, dsinab) 653 DEALLOCATE (cosab, sinab, work, dcosab, dsinab) 837 ALLOCATE (cosab(ldab, ldab), sinab(ldab, ldab), work(ldab, ldab)) 998 ra, rb, kvec, cosab, sinab, dcosab, dsinab) 1008 rb, ra, kvec, cosab, sinab, dcosab, dsinab) 1152 DEALLOCATE (cosab, sinab, work, dcosab, dsinab) 1186 cosab, sinab, ldab, work, ldwork) argument 1194 REAL(dp), DIMENSION(:, :), INTENT(IN) :: cosab, sinab local [all …]
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H A D | qs_loc_utils.F | 722 REAL(KIND=dp), DIMENSION(:, :), POINTER :: cosab, rpgfa, rpgfb, sinab, sphi_a, & local 739 NULLIFY (cosab, sinab, work) 751 ALLOCATE (cosab(ldab, ldab)) 752 cosab = 0.0_dp 872 cosab = 0.0_dp 877 ra, rb, kvec, cosab, sinab) 881 cosab, sinab, ldab, work, ldwork) 904 DEALLOCATE (cosab, sinab, work, basis_set_list)
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H A D | qs_moments.F | 870 REAL(dp), DIMENSION(:, :), POINTER :: cblock, cosab, sblock, sinab, work local 901 ALLOCATE (cosab(ldab, ldab)) 992 ra, rb, kvec, cosab, sinab) 996 cosab, sinab, ldab, work, ldwork) 1006 DEALLOCATE (cosab) 1041 REAL(dp), DIMENSION(:, :), POINTER :: cblock, cosab, sblock, sinab, work local 1123 ALLOCATE (cosab(ldab, ldab)) 1204 ra, rb, kvec, cosab, sinab) 1208 cosab, sinab, ldab, work, ldwork) 1216 DEALLOCATE (cosab)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_efield_berry.F | 351 ALLOCATE (cosab(ldab, ldab), sinab(ldab, ldab), work(ldab, ldab)) 515 ra, rb, kvec, cosab, sinab, dcosab, dsinab) 525 rb, ra, kvec, cosab, sinab, dcosab, dsinab) 653 DEALLOCATE (cosab, sinab, work, dcosab, dsinab) 837 ALLOCATE (cosab(ldab, ldab), sinab(ldab, ldab), work(ldab, ldab)) 998 ra, rb, kvec, cosab, sinab, dcosab, dsinab) 1008 rb, ra, kvec, cosab, sinab, dcosab, dsinab) 1152 DEALLOCATE (cosab, sinab, work, dcosab, dsinab) 1186 cosab, sinab, ldab, work, ldwork) argument 1194 REAL(dp), DIMENSION(:, :), INTENT(IN) :: cosab, sinab local [all …]
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H A D | qs_moments.F | 575 REAL(dp), DIMENSION(:, :), POINTER :: cblock, cosab, sblock, sinab, work local 606 ALLOCATE (cosab(ldab, ldab)) 697 ra, rb, kvec, cosab, sinab) 701 cosab, sinab, ldab, work, ldwork) 711 DEALLOCATE (cosab) 744 REAL(dp), DIMENSION(:, :), POINTER :: cblock, cosab, sblock, sinab, work local 826 ALLOCATE (cosab(ldab, ldab)) 907 ra, rb, kvec, cosab, sinab) 911 cosab, sinab, ldab, work, ldwork) 919 DEALLOCATE (cosab)
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H A D | qs_loc_utils.F | 686 REAL(KIND=dp), DIMENSION(:, :), POINTER :: cosab, rpgfa, rpgfb, sinab, sphi_a, & local 706 NULLIFY (cosab, sinab, work) 718 ALLOCATE (cosab(ldab, ldab)) 719 cosab = 0.0_dp 843 cosab = 0.0_dp 848 ra, rb, kvec, cosab, sinab) 853 cosab, sinab, ldab, work, ldwork) 876 DEALLOCATE (cosab, sinab, work, basis_set_list)
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/dports/science/wannier90/wannier90-3.1.0/examples/example13/ |
H A D | cnt55.scf | 17 cosab=0.0
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H A D | cnt55.nscf | 16 cosab=0.0
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/ |
H A D | ai_moments.F | 75 cosab, sinab, ldab, work, ldwork) argument 83 REAL(dp), DIMENSION(:, :), INTENT(IN) :: cosab, sinab local 91 1.0_dp, cosab(1, 1), ldab, & 153 rac, rbc, kvec, cosab, sinab, dcosab, dsinab) argument 161 REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: cosab, sinab local 200 cosab(1:na, 1:nb) = 0.0_dp 701 cosab(na + i, nb + j) = sc(i, j)
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/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/ |
H A D | ai_moments.F | 75 cosab, sinab, ldab, work, ldwork) argument 83 REAL(dp), DIMENSION(:, :), INTENT(IN) :: cosab, sinab local 91 1.0_dp, cosab(1, 1), ldab, & 153 rac, rbc, kvec, cosab, sinab, dcosab, dsinab) argument 161 REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: cosab, sinab local 200 cosab(1:na, 1:nb) = 0.0_dp 701 cosab(na + i, nb + j) = sc(i, j)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/src/ |
H A D | input.f90 | 723 rd_ht, a, b, c, cosab, cosac, cosbc, ntyp , nat , & 816 CALL cell_base_init( ibrav, celldm, a, b, c, cosab, cosac, cosbc, &
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
H A D | input.f90 | 238 USE input_parameters, ONLY : ibrav, celldm, a, b, c, cosab, cosac, cosbc, & 1460 call cell_base_init ( ibrav, celldm, a, b, c, cosab, cosac, cosbc, &
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/dports/lang/gcc6-aux/gcc-6-20180516/gcc/testsuite/gfortran.dg/ |
H A D | pr41928.f90 | 13 rac,rbc,kvec,cosab,sinab) argument
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/dports/lang/gcc12-devel/gcc-12-20211205/gcc/testsuite/gfortran.dg/ |
H A D | pr41928.f90 | 13 rac,rbc,kvec,cosab,sinab) argument
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/dports/lang/gcc8/gcc-8.5.0/gcc/testsuite/gfortran.dg/ |
H A D | pr41928.f90 | 13 rac,rbc,kvec,cosab,sinab) argument
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/dports/lang/gcc10/gcc-10.3.0/gcc/testsuite/gfortran.dg/ |
H A D | pr41928.f90 | 13 rac,rbc,kvec,cosab,sinab) argument
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