/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/lib/psi/ |
H A D | Stiefel.F | 42 integer nfft3d,neall,nbrill local 69 integer nfft3d,neall,nbrill local 95 integer nfft3d,neall,nbrill local 177 integer nfft3d,neall,nbrill local 200 integer nfft3d,neall,nbrill local 202 real*8 C(nfft3d,2) 243 integer nfft3d,ne local 244 complex*16 A(nfft3d,ne) 246 real*8 C(nfft3d) 305 integer nfft3d,neall,nbrill local [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/lib/psi/ |
H A D | Stiefel.F | 42 integer nfft3d,neall,nbrill local 69 integer nfft3d,neall,nbrill local 95 integer nfft3d,neall,nbrill local 177 integer nfft3d,neall,nbrill local 200 integer nfft3d,neall,nbrill local 202 real*8 C(nfft3d,2) 243 integer nfft3d,ne local 244 complex*16 A(nfft3d,ne) 246 real*8 C(nfft3d) 305 integer nfft3d,neall,nbrill local [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/psi/ |
H A D | Grassman.F | 104 integer nfft3d,n local 132 integer nfft3d,n local 272 integer nfft3d,n local 299 integer nfft3d,n local 333 integer nfft3d,n local 363 integer nfft3d,n local 397 integer nfft3d,n local 428 integer nfft3d,n local 458 integer nfft3d,n local 486 integer nfft3d,n local [all …]
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H A D | psi_history.F | 33 call Pack_npack(1,nfft3d) 54 value = BA_push_get(mt_dcpl,(neall*nfft3d), 66 call Grsm_ggm_dot(nfft3d,ne(ms), 72 call Grsm_gg_Copy(nfft3d,ne(ms), 75 call Grsm_gmg_daxpy(nfft3d,ne(ms), 90 call Grsm_ggm_dot(nfft3d,ne(ms), 96 call Grsm_gg_Copy(nfft3d,ne(ms), 99 call Grsm_gmg_daxpy(nfft3d,ne(ms), 114 call Grsm_ggm_dot(nfft3d,ne(ms), 120 call Grsm_gg_Copy(nfft3d,ne(ms), [all …]
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H A D | rho_symmetrize.F | 76 iG(2) = iG(1) + nfft3d 80 G(2) = G(1) + nfft3d 81 G(3) = G(2) + nfft3d 205 integer nfft3d 206 integer ig(nfft3d,3) 207 real*8 g(nfft3d,3) 238 do k=1,nfft3d 269 do k=1,nfft3d 338 do k=1,nfft3d 481 integer exi(2),nfft3d [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/psi/ |
H A D | Grassman.F | 104 integer nfft3d,n local 132 integer nfft3d,n local 272 integer nfft3d,n local 299 integer nfft3d,n local 333 integer nfft3d,n local 363 integer nfft3d,n local 397 integer nfft3d,n local 428 integer nfft3d,n local 458 integer nfft3d,n local 486 integer nfft3d,n local [all …]
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H A D | psi_history.F | 33 call Pack_npack(1,nfft3d) 54 value = BA_push_get(mt_dcpl,(neall*nfft3d), 66 call Grsm_ggm_dot(nfft3d,ne(ms), 72 call Grsm_gg_Copy(nfft3d,ne(ms), 75 call Grsm_gmg_daxpy(nfft3d,ne(ms), 90 call Grsm_ggm_dot(nfft3d,ne(ms), 96 call Grsm_gg_Copy(nfft3d,ne(ms), 99 call Grsm_gmg_daxpy(nfft3d,ne(ms), 114 call Grsm_ggm_dot(nfft3d,ne(ms), 120 call Grsm_gg_Copy(nfft3d,ne(ms), [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/lattice/ |
H A D | mask_init.F | 45 integer nfft3d 66 call D3dB_nfft3d(1,nfft3d) 87 do i=1,nfft3d 150 call D3dB_nfft3d(3,nfft3d) 170 do i=1,nfft3d 239 integer i,nfft3d 244 call D3dB_nfft3d(1,nfft3d) 246 call D3dB_nfft3d(3,nfft3d) 249 do i=1,nfft3d 272 integer i,nfft3d [all …]
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H A D | cloak.F | 18 integer nfft3d local 21 call C3dB_nfft3d(1,nfft3d) 63 integer nfft3d 76 call C3dB_nfft3d(1,nfft3d) 85 do i=1,nfft3d 151 integer i,nfft3d 155 call C3dB_nfft3d(1,nfft3d) 156 do i=1,nfft3d 177 integer i,nfft3d 179 call C3dB_nfft3d(1,nfft3d) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/lattice/ |
H A D | mask_init.F | 45 integer nfft3d 66 call D3dB_nfft3d(1,nfft3d) 87 do i=1,nfft3d 150 call D3dB_nfft3d(3,nfft3d) 170 do i=1,nfft3d 239 integer i,nfft3d 244 call D3dB_nfft3d(1,nfft3d) 246 call D3dB_nfft3d(3,nfft3d) 249 do i=1,nfft3d 272 integer i,nfft3d [all …]
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H A D | cloak.F | 18 integer nfft3d local 21 call C3dB_nfft3d(1,nfft3d) 63 integer nfft3d 76 call C3dB_nfft3d(1,nfft3d) 85 do i=1,nfft3d 151 integer i,nfft3d 155 call C3dB_nfft3d(1,nfft3d) 156 do i=1,nfft3d 177 integer i,nfft3d 179 call C3dB_nfft3d(1,nfft3d) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/lib/electron/ |
H A D | cpsi_H.F | 37 integer nfft3d,npack0,nb,nbq,neall,nbrillq 57 call C3dB_nfft3d(1,nfft3d) 245 integer nfft3d,ne1,shiftk 277 call C3dB_nfft3d(1,nfft3d) 403 call C3dB_nfft3d(1,nfft3d) 404 shiftr=ne1*nfft3d + 1 439 call C3dB_bb_Mul(1,vall(1+nfft3d), 493 integer nfft3d,nb,nbq,nbrillq 509 call C3dB_nfft3d(1,nfft3d) 610 integer nfft3d,nb,nbrillq [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/lib/electron/ |
H A D | cpsi_H.F | 37 integer nfft3d,npack0,nb,nbq,neall,nbrillq 57 call C3dB_nfft3d(1,nfft3d) 239 integer nfft3d,ne1,shiftk 271 call C3dB_nfft3d(1,nfft3d) 315 call C3dB_bb_Mul(1,vall(1+(ms-1)*nfft3d), 381 integer nfft3d,npack1,ne1,shiftr,shiftk 397 call C3dB_nfft3d(1,nfft3d) 398 shiftr=ne1*nfft3d + 1 433 call C3dB_bb_Mul(1,vall(1+nfft3d), 487 integer nfft3d,nb,nbq,nbrillq [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/electron/ |
H A D | psi_Hv4.F | 65 integer nfft3d,n2ft3d,npack1 local 92 call D3dB_nfft3d(1,nfft3d) 93 n2ft3d = 2*nfft3d 374 call D3dB_nfft3d(1,nfft3d) 375 n2ft3d = 2*nfft3d 601 call D3dB_nfft3d(1,nfft3d) 602 n2ft3d = 2*nfft3d 772 call D3dB_nfft3d(1,nfft3d) 773 n2ft3d = 2*nfft3d 948 n2ft3d = 2*nfft3d [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/lib/cpsp/ |
H A D | c_semicore_force.F | 23 integer npack0,nfft3d 46 call C3dB_nfft3d(1,nfft3d) 49 value = BA_push_get(mt_dcpl,nfft3d,'exi', exi(2), exi(1)) 51 > BA_push_get(mt_dbl,nfft3d,'vxcG',vxcG(2),vxcG(1)) 54 > BA_push_get(mt_dbl, nfft3d,'Gx',Gx(2),Gx(1)) 56 > BA_push_get(mt_dbl, nfft3d,'Gy',Gy(2),Gy(1)) 58 > BA_push_get(mt_dbl, nfft3d,'Gz',Gz(2),Gz(1)) 61 > BA_push_get(mt_dcpl, nfft3d,'dng',dng(2),dng(1)) 70 > BA_push_get(mt_dbl, nfft3d,'dngx',dngx(2),dngx(1)) 72 > BA_push_get(mt_dbl, nfft3d,'dngy',dngy(2),dngy(1)) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/lib/cpsp/ |
H A D | c_semicore_force.F | 23 integer npack0,nfft3d 46 call C3dB_nfft3d(1,nfft3d) 49 value = BA_push_get(mt_dcpl,nfft3d,'exi', exi(2), exi(1)) 51 > BA_push_get(mt_dbl,nfft3d,'vxcG',vxcG(2),vxcG(1)) 54 > BA_push_get(mt_dbl, nfft3d,'Gx',Gx(2),Gx(1)) 56 > BA_push_get(mt_dbl, nfft3d,'Gy',Gy(2),Gy(1)) 58 > BA_push_get(mt_dbl, nfft3d,'Gz',Gz(2),Gz(1)) 61 > BA_push_get(mt_dcpl, nfft3d,'dng',dng(2),dng(1)) 70 > BA_push_get(mt_dbl, nfft3d,'dngx',dngx(2),dngx(1)) 72 > BA_push_get(mt_dbl, nfft3d,'dngy',dngy(2),dngy(1)) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/electron/ |
H A D | psi_Hv4.F | 65 integer nfft3d,n2ft3d,npack1 92 call D3dB_nfft3d(1,nfft3d) 93 n2ft3d = 2*nfft3d 367 call D3dB_nfft3d(1,nfft3d) 368 n2ft3d = 2*nfft3d 538 call D3dB_nfft3d(1,nfft3d) 539 n2ft3d = 2*nfft3d 714 call D3dB_nfft3d(1,nfft3d) 715 n2ft3d = 2*nfft3d 864 call D3dB_nfft3d(1,nfft3d) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/makepsi/ |
H A D | c_wvfnc_adjust.F | 131 integer nfft1,nfft2,nfft3,nfft3d 189 nfft3d=nfft1*nfft2*nfft3 194 value = BA_push_get(mt_dcpl,2*nfft3d, 248 call sub_c_wvfnc_project_out(nfft3d, 276 do 125 k=0,nfft3d-1 280 > /dsqrt(dble(nfft3d)) 286 call sub_c_wvfnc_project_out(nfft3d, 299 call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) 387 integer nfft3d local 412 call dread(4,tpsi,2*nfft3d) [all …]
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H A D | c_wvfnc_new.F | 127 integer nfft1,nfft2,nfft3,nfft3d 150 nfft3d=(nfft1)*nfft2*nfft3 161 value = BA_push_get(mt_dcpl,nfft3d, 207 call dcopy(2*nfft3d,0.0d0,0,dcpl_mb(cfull_indx),1) 226 do k=0,nfft3d-1 227 rx = (0.5d0-util_random(0))/dsqrt(dble(nfft3d)) 240 call dscal(2*nfft3d,p,dcpl_mb(cfull_indx),1) 242 call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) 266 do 125 k=0,nfft3d-1 280 call dscal(2*nfft3d,p,dcpl_mb(cfull_indx),1) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/cpsd/ |
H A D | band_inner_loop_md.F | 12 > nfft3d, 25 real*8 dn(nfft3d,*) 110 nshiftB = 2*nfft3d 336 call vxc(nfft3d,ispin, 742 integer nb,nfft3d,nn 743 complex*16 psi0(nfft3d,nn) 744 complex*16 psi1(nfft3d,nn) 745 complex*16 psi2(nfft3d,nn) 746 complex*16 Hpsi(nfft3d,nn) 769 integer nb,nfft3d,nn [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/cpsd/ |
H A D | band_inner_loop_md.F | 12 > nfft3d, 25 real*8 dn(nfft3d,*) 110 nshiftB = 2*nfft3d 336 call vxc(nfft3d,ispin, 742 integer nb,nfft3d,nn 743 complex*16 psi0(nfft3d,nn) 744 complex*16 psi1(nfft3d,nn) 745 complex*16 psi2(nfft3d,nn) 746 complex*16 Hpsi(nfft3d,nn) 769 integer nb,nfft3d,nn [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/paw_vloc/ |
H A D | paw_vloc.F | 24 integer npack0,nfft3d,nkatm local 30 call D3dB_nfft3d(1,nfft3d) 87 integer nfft3d,npack0 98 call D3dB_nfft3d(1,nfft3d) 109 > BA_push_get(mt_dbl, nfft3d,'Gx',Gx(2),Gx(1)) 111 > BA_push_get(mt_dbl, nfft3d,'Gy',Gy(2),Gy(1)) 113 > BA_push_get(mt_dbl, nfft3d,'Gz',Gz(2),Gz(1)) 196 integer nfft3d,npack0 207 call D3dB_nfft3d(1,nfft3d) 218 > BA_push_get(mt_dbl, nfft3d,'Gx',Gx(2),Gx(1)) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/paw_vloc/ |
H A D | paw_vloc.F | 24 integer npack0,nfft3d,nkatm local 30 call D3dB_nfft3d(1,nfft3d) 87 integer nfft3d,npack0 98 call D3dB_nfft3d(1,nfft3d) 109 > BA_push_get(mt_dbl, nfft3d,'Gx',Gx(2),Gx(1)) 111 > BA_push_get(mt_dbl, nfft3d,'Gy',Gy(2),Gy(1)) 113 > BA_push_get(mt_dbl, nfft3d,'Gz',Gz(2),Gz(1)) 196 integer nfft3d,npack0 207 call D3dB_nfft3d(1,nfft3d) 218 > BA_push_get(mt_dbl, nfft3d,'Gx',Gx(2),Gx(1)) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/makepsi/ |
H A D | c_wvfnc_adjust.F | 138 integer nfft1,nfft2,nfft3,nfft3d 196 nfft3d=nfft1*nfft2*nfft3 201 value = BA_push_get(mt_dcpl,2*nfft3d, 287 do 125 k=0,nfft3d-1 291 > /dsqrt(dble(nfft3d)) 405 > nfft3d,epsi) 408 integer nb0,n0,ms0,nfft3d 436 call dread(2,epsi,2*nfft3d) 445 integer nfft3d local 470 call dread(4,tpsi,2*nfft3d) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/utilities/ |
H A D | kerker_G.F | 12 integer npack0,nfft3d,G(3) 46 call C3dB_nfft3d(1,nfft3d) 52 call D3dB_nfft3d(1,nfft3d) 63 if (.not.BA_push_get(mt_dbl,nfft3d,'tmp1',tmp1(2),tmp1(1))) 69 do i = 1,nfft3d 123 integer nfft3d,n2ft3d,tmp1(2) 133 call C3dB_nfft3d(1,nfft3d) 134 n2ft3d = nfft3d 139 call D3dB_nfft3d(1,nfft3d) 140 n2ft3d = 2*nfft3d [all …]
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